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	hartrees
Energy at 0K	-132.401124
Energy at 298.15K	-132.403696
HF Energy	-131.941742
Nuclear repulsion energy	57.839351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	3071	4.62
2	A₁	2346	2346	1.53
3	A₁	1404	1404	0.23
4	A₁	933	933	2.38
5	E	3161	3161	1.94
5	E	3161	3161	1.94
6	E	1472	1472	8.73
6	E	1472	1472	8.73
7	E	1060	1060	0.70
7	E	1060	1060	0.70
8	E	366	366	0.68
8	E	366	366	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.194
C2	0.000	0.000	0.284
N3	0.000	0.000	1.452
H4	0.000	1.035	-1.566
H5	0.896	-0.518	-1.566
H6	-0.896	-0.518	-1.566

	C1	C2	N3	H4	H5	H6
C1		1.4776	2.6459	1.0999	1.0999	1.0999
C2	1.4776		1.1683	2.1197	2.1197	2.1197
N3	2.6459	1.1683		3.1906	3.1906	3.1906
H4	1.0999	2.1197	3.1906		1.7927	1.7927
H5	1.0999	2.1197	3.1906	1.7927		1.7927
H6	1.0999	2.1197	3.1906	1.7927	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.781
C2	C1	H5	109.781	C2	C1	H6	109.781
H4	C1	H5	109.160	H4	C1	H6	109.160
H5	C1	H6	109.160

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCD/daug-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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All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: CCD/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)