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	hartrees
Energy at 0K	-132.699876
Energy at 298.15K	-132.702486
HF Energy	-132.699876
Nuclear repulsion energy	58.453259

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	3085	2966	2.44	153.05	0.00	0.00
2	A₁	2408	2315	10.73	51.58	0.27	0.43
3	A₁	1385	1331	1.95	8.06	0.61	0.75
4	A₁	960	923	1.37	4.23	0.16	0.27
5	E	3180	3057	0.14	69.60	0.75	0.86
5	E	3180	3057	0.14	69.60	0.75	0.86
6	E	1444	1388	11.55	12.43	0.75	0.86
6	E	1444	1388	11.55	12.43	0.75	0.86
7	E	1040	999	3.28	0.01	0.75	0.86
7	E	1040	999	3.28	0.01	0.75	0.86
8	E	389	374	0.13	2.86	0.75	0.86
8	E	389	374	0.13	2.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.175
C2	0.000	0.000	0.277
N3	0.000	0.000	1.435
H4	0.000	1.029	-1.553
H5	0.891	-0.515	-1.553
H6	-0.891	-0.515	-1.553

	C1	C2	N3	H4	H5	H6
C1		1.4527	2.6105	1.0965	1.0965	1.0965
C2	1.4527		1.1578	2.1000	2.1000	2.1000
N3	2.6105	1.1578		3.1605	3.1605	3.1605
H4	1.0965	2.1000	3.1605		1.7829	1.7829
H5	1.0965	2.1000	3.1605	1.7829		1.7829
H6	1.0965	2.1000	3.1605	1.7829	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.150
C2	C1	H5	110.150	C2	C1	H6	110.150
H4	C1	H5	108.784	H4	C1	H6	108.784
H5	C1	H6	108.784

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B1B95/cc-pVDZ

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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Number	Element	Mulliken
1	C	-0.008
2	C	-0.138
3	N	-0.127
4	H	0.091
5	H	0.091
6	H	0.091

	x	y	z	Total
	0.000	0.000	-3.762	3.762
CHELPG
AIM
ESP

<r²>	44.938
(<r²>)^1/2	6.704

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)