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	hartrees
Energy at 0K	-132.530557
Energy at 298.15K	-132.533121
HF Energy	-131.980227
Nuclear repulsion energy	58.376191

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	3102	2942	1.91	172.15	0.00	0.00
2	A₁	2223	2108	0.08	42.66	0.20	0.33
3	A₁	1418	1345	1.51	3.60	0.44	0.62
4	A₁	937	889	0.96	5.30	0.08	0.15
5	E	3197	3032	0.10	51.65	0.75	0.86
5	E	3197	3032	0.10	51.65	0.75	0.86
6	E	1495	1418	10.33	5.54	0.75	0.86
6	E	1495	1418	10.33	5.54	0.75	0.86
7	E	1065	1010	1.57	0.04	0.75	0.86
7	E	1065	1010	1.57	0.04	0.75	0.86
8	E	362	344	0.47	1.67	0.75	0.86
8	E	362	344	0.47	1.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.275
N3	0.000	0.000	1.441
H4	0.000	1.020	-1.551
H5	0.884	-0.510	-1.551
H6	-0.884	-0.510	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4550	2.6211	1.0855	1.0855	1.0855
C2	1.4550		1.1661	2.0913	2.0913	2.0913
N3	2.6211	1.1661		3.1608	3.1608	3.1608
H4	1.0855	2.0913	3.1608		1.7672	1.7672
H5	1.0855	2.0913	3.1608	1.7672		1.7672
H6	1.0855	2.0913	3.1608	1.7672	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.959
C2	C1	H5	109.959	C2	C1	H6	109.959
H4	C1	H5	108.979	H4	C1	H6	108.979
H5	C1	H6	108.979

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/cc-pVQZ

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: MP2/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)