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	hartrees
Energy at 0K	-132.706552
Energy at 298.15K	-132.709149
HF Energy	-132.522453
Nuclear repulsion energy	58.571942

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	3080	2944	2.79	165.13	0.00	0.00
2	A₁	2309	2207	3.41	51.78	0.22	0.36
3	A₁	1426	1363	1.75	5.44	0.51	0.67
4	A₁	932	891	1.27	4.43	0.10	0.18
5	E	3154	3014	0.92	58.87	0.75	0.86
5	E	3154	3014	0.92	58.87	0.75	0.86
6	E	1494	1428	10.06	7.26	0.75	0.86
6	E	1494	1428	10.06	7.26	0.75	0.86
7	E	1070	1023	1.75	0.01	0.75	0.86
7	E	1070	1023	1.75	0.01	0.75	0.86
8	E	377	360	0.39	2.27	0.75	0.86
8	E	377	360	0.39	2.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
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		1.4549	2.6109	1.0865	1.0865	1.0865
C2	1.4549		1.1560	2.0933	2.0933	2.0933
N3	2.6109	1.1560		3.1534	3.1534	3.1534
H4	1.0865	2.0933	3.1534		1.7676	1.7676
H5	1.0865	2.0933	3.1534	1.7676		1.7676
H6	1.0865	2.0933	3.1534	1.7676	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.066
C2	C1	H5	110.066	C2	C1	H6	110.066
H4	C1	H5	108.870	H4	C1	H6	108.870
H5	C1	H6	108.870

All results from a given calculation for CH₃CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)