Table 5: Optimized geometries of the tropolone molecule in the à state by the CIS method.

Bond lengthsCIS/6-31++G(d,p) [59] (Å)CIS/6-311++G(d,p) (Å)Bond anglesCIS/6-31++G(d,p) [59] (°)CIS/6-311++G(d,p) (°)Dihedral anglesCIS/6-311++G(d,p) (°)

O1O22.5342.536O1–H1···O2115.6C1–C2–C3–C4−2.2
O1–H10.9540.952C1–O1–H1108.4108.3C2–C3–C4–C5 8.8
C2=O21.2181.211O2–O1–H144.544.5C3–C4–C5–C6−0.1
C1–O11.3201.320C1–C2–O2113.3113.5C4–C5–C6–C7−10.0
C1–C21.5121.510C1–C2–C3125.3125.3C5–C6–C7–C1 4.6
C2–C31.4321.435C2–C3–C4128.3128.5C6–C7–C1–C2 8.6
C3–C41.3981.395C3–C4–C5129.7129.9C7–C1–C2–C3−9.8
C4–C51.3871.386C4–C5–C6129.4129.4O1–C1–C2–O2−5.9
C5–C61.4251.424C5–C6–C7128.3128.4
C6–C71.3871.385C6–C7–C1128.8129.0
C7–C11.3881.388C7–C1–C2128.7128.8
C3–H31.0741.074C2–C3–H3113.0
C4–H41.0761.076C3–C4–H4115.0
C5–H51.0761.076C4–C5–H5115.7
C6–H61.0751.074C5–C6–H6115.7
C7–H71.0761.076C6–C7–H7117.0