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	hartrees
Energy at 0K	-132.712674
Energy at 298.15K	-132.715270
HF Energy	-132.524110
Nuclear repulsion energy	58.586992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3079	2954	2.74	190.84	0.00	0.01
2	A₁	2306	2213	4.52	68.87	0.15	0.26
3	A₁	1423	1365	1.31	4.92	0.40	0.57
4	A₁	933	895	1.25	5.72	0.06	0.11
5	E	3152	3024	0.63	55.03	0.75	0.86
5	E	3152	3024	0.63	55.03	0.75	0.86
6	E	1493	1432	10.33	5.04	0.75	0.86
6	E	1493	1432	10.33	5.04	0.75	0.86
7	E	1071	1027	1.58	0.09	0.75	0.86
7	E	1071	1027	1.58	0.09	0.75	0.86
8	E	376	361	0.63	1.35	0.75	0.86
8	E	376	361	0.63	1.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.176
C2	0.000	0.000	0.278
N3	0.000	0.000	1.434
H4	0.000	1.021	-1.549
H5	0.884	-0.510	-1.549
H6	-0.884	-0.510	-1.549

	C1	C2	N3	H4	H5	H6
C1		1.4543	2.6099	1.0868	1.0868	1.0868
C2	1.4543		1.1556	2.0931	2.0931	2.0931
N3	2.6099	1.1556		3.1527	3.1527	3.1527
H4	1.0868	2.0931	3.1527		1.7680	1.7680
H5	1.0868	2.0931	3.1527	1.7680		1.7680
H6	1.0868	2.0931	3.1527	1.7680	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.072
C2	C1	H5	110.072	C2	C1	H6	110.072
H4	C1	H5	108.864	H4	C1	H6	108.864
H5	C1	H6	108.864

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)