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	hartrees
Energy at 0K	-131.936106
Energy at 298.15K	-131.938823
HF Energy	-131.936106
Nuclear repulsion energy	58.873562

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	3216	2908	5.46	151.60	0.00	0.00
2	A₁	2606	2356	16.97	59.85	0.19	0.32
3	A₁	1541	1393	0.60	5.47	0.71	0.83
4	A₁	966	874	8.27	5.06	0.15	0.25
5	E	3301	2984	2.98	66.76	0.75	0.86
5	E	3301	2984	2.98	66.76	0.75	0.86
6	E	1597	1444	10.57	10.92	0.75	0.86
6	E	1597	1444	10.57	10.92	0.75	0.86
7	E	1162	1050	0.84	0.01	0.75	0.86
7	E	1162	1050	0.84	0.01	0.75	0.86
8	E	422	382	0.83	6.23	0.75	0.86
8	E	422	382	0.83	6.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.179
C2	0.000	0.000	0.289
N3	0.000	0.000	1.424
H4	0.000	1.019	-1.543
H5	0.882	-0.509	-1.543
H6	-0.882	-0.509	-1.543

	C1	C2	N3	H4	H5	H6
C1		1.4680	2.6035	1.0821	1.0821	1.0821
C2	1.4680		1.1355	2.0965	2.0965	2.0965
N3	2.6035	1.1355		3.1378	3.1378	3.1378
H4	1.0821	2.0965	3.1378		1.7649	1.7649
H5	1.0821	2.0965	3.1378	1.7649		1.7649
H6	1.0821	2.0965	3.1378	1.7649	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.669
C2	C1	H5	109.669	C2	C1	H6	109.669
H4	C1	H5	109.273	H4	C1	H6	109.273
H5	C1	H6	109.273

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: HF/6-31+G**

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	-0.323
2	C	0.221
3	N	-0.451
4	H	0.184
5	H	0.184
6	H	0.184

	x	y	z	Total
	0.000	0.000	-4.229	4.229
CHELPG
AIM
ESP

<r²>	45.153
(<r²>)^1/2	6.720

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)