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	hartrees
Energy at 0K	-132.615379
Energy at 298.15K	-132.617958
HF Energy	-131.980780
Nuclear repulsion energy	58.537231

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	3114	2980	1.73	171.14	0.00	0.00
2	A₁	2239	2143	0.18	43.00	0.20	0.33
3	A₁	1421	1360	1.87	3.60	0.45	0.62
4	A₁	945	905	0.91	5.19	0.08	0.15
5	E	3209	3071	0.05	51.21	0.75	0.86
5	E	3209	3071	0.05	51.21	0.75	0.86
6	E	1500	1436	10.66	5.47	0.75	0.86
6	E	1500	1436	10.66	5.47	0.75	0.86
7	E	1069	1023	1.79	0.04	0.75	0.86
7	E	1069	1023	1.79	0.04	0.75	0.86
8	E	368	352	0.49	1.65	0.75	0.86
8	E	368	352	0.49	1.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.274
N3	0.000	0.000	1.437
H4	0.000	1.018	-1.547
H5	0.881	-0.509	-1.547
H6	-0.881	-0.509	-1.547

	C1	C2	N3	H4	H5	H6
C1		1.4503	2.6133	1.0831	1.0831	1.0831
C2	1.4503		1.1630	2.0859	2.0859	2.0859
N3	2.6133	1.1630		3.1525	3.1525	3.1525
H4	1.0831	2.0859	3.1525		1.7628	1.7628
H5	1.0831	2.0859	3.1525	1.7628		1.7628
H6	1.0831	2.0859	3.1525	1.7628	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.001
C2	C1	H5	110.001	C2	C1	H6	110.001
H4	C1	H5	108.937	H4	C1	H6	108.937
H5	C1	H6	108.937

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2=FULL/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=FULL/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)