Millimeter-Wave Rotational Spectrum, Barrier to Internal Rotation, and DFT Calculation of o-Tolunitrile

Table 6

Bond distances, angles, and dihedral angles of o-tolunitrile calculated on DFT B3LYP/6-311G (3d, p) level.

Distances (pm)		Angles (°)		Dihedral angles (°)
C1–C2	140.04	C1–C2–C3	120.0508
C2–C3	138.70	C2–C3–C4	119.5363
C3–C4	139.12	C3–C4–C5	120.2915
C4–C5	139.15	C4–C5–C6	121.4869
C5–C6	139.39	C5–C6–C1	117.5412
C1–C6	140.97	C1–C6–C11	121.0341
C2–H7	108.29	C3–C2–H7	120.7200
C3–H8	108.32	C4–C3–H8	120.4898
C4–H9	108.39	C5–C4–H9	119.6849
C1–C15	143.16	C2–C1–H15	119.3137
C15–N16	116.77	C6–C1–C15	119.8284
C6–C11	150.53	C5–C6–C11	121.3573
C5-H10	108.44	C6–C5–H10	118.8873
C11-H12	109.33	C6–C11–H12	111.1996	C1–C6-C11–H12	59.4310
C11-H13	109.04	C6-C11-H13	110.9089	C1–C6-C11–H13	−179.9726
C11-H14	109.33	C6-C11-H14	111.2012	C1–C6-C11–H14	−59.3797