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	hartrees
Energy at 0K	-132.716174
Energy at 298.15K	-132.718753
HF Energy	-132.716174
Nuclear repulsion energy	58.337817

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	3057	3057	2.91	197.46	0.00	0.01
2	A₁	2366	2366	11.51	80.22	0.15	0.26
3	A₁	1372	1372	2.34	5.95	0.42	0.60
4	A₁	945	945	1.12	5.76	0.05	0.09
5	E	3146	3146	0.63	57.93	0.75	0.86
5	E	3146	3146	0.63	57.96	0.75	0.86
6	E	1438	1438	11.08	5.26	0.75	0.86
6	E	1438	1438	11.08	5.25	0.75	0.86
7	E	1035	1035	2.06	0.08	0.75	0.86
7	E	1035	1035	2.06	0.08	0.75	0.86
8	E	373	373	0.40	1.34	0.75	0.86
8	E	373	373	0.40	1.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.179
C2	0.000	0.000	0.278
N3	0.000	0.000	1.438
H4	0.000	1.031	-1.554
H5	0.893	-0.515	-1.554
H6	-0.893	-0.515	-1.554

	C1	C2	N3	H4	H5	H6
C1		1.4567	2.6172	1.0968	1.0968	1.0968
C2	1.4567		1.1605	2.1019	2.1019	2.1019
N3	2.6172	1.1605		3.1649	3.1649	3.1649
H4	1.0968	2.1019	3.1649		1.7852	1.7852
H5	1.0968	2.1019	3.1649	1.7852		1.7852
H6	1.0968	2.1019	3.1649	1.7852	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.001
C2	C1	H5	110.001	C2	C1	H6	110.001
H4	C1	H5	108.936	H4	C1	H6	108.936
H5	C1	H6	108.936

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3PW91/daug-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	0.599
2	C	-0.095
3	N	-0.187
4	H	-0.106
5	H	-0.106
6	H	-0.106

	x	y	z	Total
	0.000	0.000	-4.049	4.049
CHELPG
AIM
ESP

<r²>	45.375
(<r²>)^1/2	6.736

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)