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	hartrees
Energy at 0K	-132.684654
Energy at 298.15K	-132.687177
HF Energy	-132.684654
Nuclear repulsion energy	57.994616

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	2997	2997	6.04	209.75	0.01	0.01
2	A₁	2279	2279	8.72	82.65	0.17	0.29
3	A₁	1349	1349	1.30	7.30	0.39	0.56
4	A₁	915	915	0.67	5.89	0.05	0.10
5	E	3081	3081	2.47	63.95	0.75	0.86
5	E	3081	3081	2.47	63.92	0.75	0.86
6	E	1415	1415	9.48	5.61	0.75	0.86
6	E	1415	1415	9.47	5.60	0.75	0.86
7	E	1015	1015	1.34	0.09	0.75	0.86
7	E	1015	1015	1.34	0.09	0.75	0.86
8	E	356	356	0.22	1.47	0.75	0.86
8	E	356	356	0.22	1.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.185
C2	0.000	0.000	0.278
N3	0.000	0.000	1.448
H4	0.000	1.034	-1.563
H5	0.896	-0.517	-1.563
H6	-0.896	-0.517	-1.563

	C1	C2	N3	H4	H5	H6
C1		1.4634	2.6332	1.1012	1.1012	1.1012
C2	1.4634		1.1698	2.1117	2.1117	2.1117
N3	2.6332	1.1698		3.1836	3.1836	3.1836
H4	1.1012	2.1117	3.1836		1.7917	1.7917
H5	1.1012	2.1117	3.1836	1.7917		1.7917
H6	1.1012	2.1117	3.1836	1.7917	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.055
C2	C1	H5	110.055	C2	C1	H6	110.055
H4	C1	H5	108.881	H4	C1	H6	108.881
H5	C1	H6	108.881

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B97D3/aug-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	0.658
2	C	-0.146
3	N	-0.264
4	H	-0.083
5	H	-0.083
6	H	-0.083

	x	y	z	Total
	0.000	0.000	-3.998	3.998
CHELPG
AIM
ESP

<r²>	45.838
(<r²>)^1/2	6.770

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)