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	hartrees
Energy at 0K	-131.960399
Energy at 298.15K	-131.963164
HF Energy	-131.960399
Nuclear repulsion energy	58.347384

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	3099	2936	0.27	109.75	0.00	0.00
2	A₁	2418	2290	2.56	32.58	0.31	0.47
3	A₁	1485	1406	15.89	14.16	0.65	0.79
4	A₁	940	890	2.76	3.29	0.20	0.34
5	E	3169	3002	0.08	58.58	0.75	0.86
5	E	3169	3002	0.07	58.55	0.75	0.86
6	E	1547	1465	15.88	20.96	0.75	0.86
6	E	1547	1465	15.89	20.97	0.75	0.86
7	E	1130	1070	5.33	0.00	0.75	0.86
7	E	1130	1070	5.32	0.00	0.75	0.86
8	E	461	437	0.09	4.09	0.75	0.86
8	E	461	437	0.09	4.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.279
N3	0.000	0.000	1.439
H4	0.000	1.027	-1.556
H5	0.889	-0.513	-1.556
H6	-0.889	-0.513	-1.556

	C1	C2	N3	H4	H5	H6
C1		1.4590	2.6190	1.0933	1.0933	1.0933
C2	1.4590		1.1600	2.1029	2.1029	2.1029
N3	2.6190	1.1600		3.1663	3.1663	3.1663
H4	1.0933	2.1029	3.1663		1.7780	1.7780
H5	1.0933	2.1029	3.1663	1.7780		1.7780
H6	1.0933	2.1029	3.1663	1.7780	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.130
C2	C1	H5	110.130	C2	C1	H6	110.130
H4	C1	H5	108.804	H4	C1	H6	108.804
H5	C1	H6	108.804

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: M06-2X/3-21G*

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	-0.621
2	C	0.281
3	N	-0.452
4	H	0.264
5	H	0.264
6	H	0.264

	x	y	z	Total
	0.000	0.000	-3.688	3.688
CHELPG
AIM
ESP

	x	y	z
x	2.280	0.000	0.000
y	0.000	2.284	-0.001
z	0.000	-0.001	4.546

<r²>	45.302
(<r²>)^1/2	6.731

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)