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	hartrees
Energy at 0K	-132.765240
Energy at 298.15K	-132.767856
HF Energy	-132.765240
Nuclear repulsion energy	58.796478

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	3073	2944	1.97	191.32	0.00	0.01
2	A₁	2392	2292	12.64	79.64	0.15	0.26
3	A₁	1407	1348	2.61	5.58	0.41	0.58
4	A₁	946	906	1.06	5.20	0.05	0.09
5	E	3152	3020	0.25	55.91	0.75	0.86
5	E	3152	3020	0.25	55.83	0.75	0.86
6	E	1472	1410	11.29	5.04	0.75	0.86
6	E	1472	1410	11.29	5.01	0.75	0.86
7	E	1058	1014	2.28	0.11	0.75	0.86
7	E	1058	1014	2.28	0.11	0.75	0.86
8	E	387	371	0.56	1.38	0.75	0.86
8	E	387	371	0.56	1.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.171
C2	0.000	0.000	0.279
N3	0.000	0.000	1.427
H4	0.000	1.023	-1.545
H5	0.886	-0.511	-1.545
H6	-0.886	-0.511	-1.545

	C1	C2	N3	H4	H5	H6
C1		1.4498	2.5977	1.0887	1.0887	1.0887
C2	1.4498		1.1479	2.0906	2.0906	2.0906
N3	2.5977	1.1479		3.1423	3.1423	3.1423
H4	1.0887	2.0906	3.1423		1.7712	1.7712
H5	1.0887	2.0906	3.1423	1.7712		1.7712
H6	1.0887	2.0906	3.1423	1.7712	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.068
C2	C1	H5	110.068	C2	C1	H6	110.068
H4	C1	H5	108.867	H4	C1	H6	108.867
H5	C1	H6	108.867

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	-0.387
2	C	0.140
3	N	-0.429
4	H	0.225
5	H	0.225
6	H	0.225

	x	y	z	Total
	0.000	0.000	-4.048	4.048
CHELPG
AIM
ESP

<r²>	44.852
(<r²>)^1/2	6.697

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)