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	hartrees
Energy at 0K	-132.754683
Energy at 298.15K	-132.757299
HF Energy	-132.754683
Nuclear repulsion energy	58.767367

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	3075	2942	2.31	187.03	0.00	0.01
2	A₁	2401	2297	12.32	74.95	0.14	0.25
3	A₁	1416	1354	2.32	4.77	0.43	0.60
4	A₁	937	896	1.47	5.41	0.05	0.09
5	E	3157	3020	0.46	54.04	0.75	0.86
5	E	3157	3020	0.47	54.15	0.75	0.86
6	E	1481	1416	11.43	4.83	0.75	0.86
6	E	1481	1416	11.45	4.87	0.75	0.86
7	E	1066	1020	2.11	0.10	0.75	0.86
7	E	1066	1020	2.11	0.10	0.75	0.86
8	E	387	370	0.63	1.42	0.75	0.86
8	E	386	370	0.63	1.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.174
C2	0.000	0.000	0.281
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		1.4547	2.6009	1.0882	1.0882	1.0882
C2	1.4547		1.1462	2.0929	2.0929	2.0929
N3	2.6009	1.1462		3.1432	3.1432	3.1432
H4	1.0882	2.0929	3.1432		1.7718	1.7718
H5	1.0882	2.0929	3.1432	1.7718		1.7718
H6	1.0882	2.0929	3.1432	1.7718	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.944
C2	C1	H5	109.944	C2	C1	H6	109.944
H4	C1	H5	108.994	H4	C1	H6	108.994
H5	C1	H6	108.994

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: wB97X-D/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	-0.449
2	C	0.108
3	N	-0.437
4	H	0.259
5	H	0.259
6	H	0.259

	x	y	z	Total
	0.000	0.000	-4.057	4.057
CHELPG
AIM
ESP

	x	y	z
x	3.601	0.000	0.000
y	0.000	3.601	-0.000
z	0.000	-0.000	5.864

<r²>	44.909
(<r²>)^1/2	6.701

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)