Journal of Theoretical Chemistry

Research Article

Vibrational Spectroscopic Investigation and Conformational Analysis of Methacrylamidoantipyrine: A Comparative Density Functional Study

Table 3

Complete set of optimized geometric parameters for amide-1 conformational isomer of MAAP.
B3LYP/6-31G++(d,p)
ParametersAmide-1ParametersAmide-1ParametersAmide-1ParametersAmide-1
Bond lengths (Å)Bond angles (°)Dihedral angles (°)Dihedral angles (°)
C1–C21.457C2–C1–C7108.9C7–C1–C2–O3−173.4N4–C9–C10–H270.6
C1–C71.362C2–C1–N20117.8C7–C1–C2–N43.4C14–C9–C10–C11−0.2
C1–N201.400C7–C1–N20133.0N20–C1–C2–O31.9C14–C9–C10–H27−179.2
C2–O31.232C1–C2–O3128.2N20–C1–C2–N4178.7N4–C9–C14–C13179.5
C2–N41.400C1–C2–N4105.0C2–C1–C7–N5−0.5N4–C9–C14–H31−1.4
N4–N51.414O3–C2–N4126.7C2–C1–C7–C8178.3C10–C9–C14–C13−0.7
N4–C91.420C2–N4–N5109.8N20–C1–C7–N5−174.9C10–C9–C14–H31178.4
N5–C61.474C2–N4–C9125.1N20–C1–C7–C84.0C9–C10–C11–C120.9
N5–C71.406N5–N4–C9119.5C2–C1–N20–C15139.6C9–C10–C11–H28−179.5
C6–H211.098N4–N5–C6113.1C2–C1–N20–H37−19.6H27–C10–C11–C12179.9
C6–H221.091N4–N5–C7106.7C7–C1–N20–C15−46.5H27–C10–C11–H28−0.6
C6–H231.091C6–N5–C7117.3C7–C1–N20–H37154.3C10–C11–C12–C13−0.7
C7–C81.494N5–C6–H21111.4C1–C2–N4–N5−4.9C10–C11–C12–H29179.4
C8–H241.089N5–C6–H22109.1C1–C2–N4–C9−158.0H28–C11–C12–C13179.8
C8–H251.096N5–C6–H23108.4O3–C2–N4–N5171.9H28–C11–C12–H29−0.1
C8–H261.095H21–C6–H22109.5O3–C2–N4–C9161.2C11–C12–C13–C14−0.2
C9–C101.402H21–C6–H23109.7C2–N4–N5–C6135.1C11–C12–C13–H30−179.4
C9–C141.402H22–C6–H23108.6C2–N4–N5–C74.7H29–C12–C13–C14179.6
C10–C111.395C1–C7–N5109.3C9–N4–N5–C670.1H29–C12–C13–H300.4
C10–H271.083C1–C7–C8131.4C9–N4–N5–C720.5C12–C13–C14–C90.9
C11–C121.398C1–C7–N5109.3C2–N4–C9–C10−50.7C12–C13–C14–H31−178.2
C11–H281.086N5–C7–C8119.2C2–N4–C9–C14129.1H30–C13–C14–C9−179.9
C12–C131.397C7–C8–H24109.9N5–N4–C9–C10158.6H30–C13–C14–H311.0
C12–H291.086C7–C8–H25111.7N5–N4–C9–C14−21.6O19–C15–C16–C1731.4
C13–C141.396C7–C8–H26110.4N4–N5–C6–H21−62.2O19–C15–C16–C18−144.2
C13–H301.086H24–C8–H25106.6N4–N5–C6–H2258.8N20–C15–C16–C17−147.4
C14–H311.084H24–C8–H26109.3N4–N5–C6–H23176.9N20–C15–C16–C1837.0
C15–C161.508H25–C8–H26108.9C7–N5–C6–H2162.6C16–C15–N20–C1−165.9
C15–O191.229N4–C9–C10118.9C7–N5–C6–H22−176.3C16–C15–N20–H37−7.4
C15–N201.377N4–C9–C14120.9C7–N5–C6–H23−58.2O19–C15–N20–C115.4
C16–C171.506C10–C9–C14120.2N4–N5–C7–C1−2.5O19–C15–N20–H37173.8
C16–C181.342C9–C10–C11119.5N4–N5–C7–C81.6C15–C16–C17–H32−175.8
C17–H321.093C9–C10–H27119.6C6–N5–C7–C1−130.5C15–C16–C17–H33−54.7
C17–H331.094C11–C10–H27120.9C6–N5–C7–C8129.5C15–C16–C17–H3463.2
C17–H341.097C10–C11–C12120.7C1–C7–C8–H24−21.7C18–C16–C17–H32−0.3
C18–H351.086C10–C11–H28119.2C1–C7–C8–H2596.4C18–C16–C17–H33120.9
C18–H361.086C12–C11–H28120.1C1–C7–C8–H26−142.3C18–C16–C17–H34−121.2
N20–H371.014C11–C12–C13119.5N5–C7–C8–H24157.1C15–C16–C18–H35−1.0
  C11–C12–H29120.3N5–C7–C8–H25−84.8C15–C16–C18–H36176.8
  C13–C12–H29120.3N5–C7–C8–H2636.5C17–C16–C18–H35−176.2
  C12–C13–C14120.5N4–C9–C10–C11179.6C17–C16–C18–H361.5
  C12–C13–H30120.2    
  C14–C13–H30119.3    
  C9–C14–C13119.6    
  C9–C14–H31119.7    
  C13–C14–H31120.7    
  C16–C15–O19121.3   
  C16–C15–N20115.9    
  O19–C15–N20122.8    
  C15–C16–C17114.8    
  C15–C16–C18121.7    
  C17–C16–C18123.4    
  C16–C17–H32111.0    
  C16–C17–H33110.1    
  C16–C17–H34111.0    
  H32–C17–H33109.3    
  H32–C17–H34108.6    
  H33–C17–H34106.7    
  C16–C18–H35122.9    
  C16–C18–H36120.8    
  H35–C18–H36116.2    
  C1–N20–C15126.2    
  C1–N20–H37113.2    
  C15–N20–H37117.5