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	hartrees
Energy at 0K	-132.168912
Energy at 298.15K	-132.171330
HF Energy	-131.857845
Nuclear repulsion energy	57.221493

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	3080	2926	5.21	121.65	0.00	0.00
2	A₁	2120	2014	1.60	19.03	0.30	0.47
3	A₁	1498	1423	5.50	12.44	0.65	0.79
4	A₁	909	864	2.16	5.05	0.20	0.34
5	E	3167	3009	4.53	62.47	0.75	0.86
5	E	3167	3009	4.53	62.47	0.75	0.86
6	E	1552	1474	12.22	20.76	0.75	0.86
6	E	1552	1474	12.22	20.76	0.75	0.86
7	E	1116	1060	1.53	0.48	0.75	0.86
7	E	1116	1060	1.53	0.48	0.75	0.86
8	E	296	281	0.04	4.09	0.75	0.86
8	E	296	281	0.04	4.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.203
C2	0.000	0.000	0.275
N3	0.000	0.000	1.475
H4	0.000	1.028	-1.585
H5	0.890	-0.514	-1.585
H6	-0.890	-0.514	-1.585

	C1	C2	N3	H4	H5	H6
C1		1.4775	2.6772	1.0969	1.0969	1.0969
C2	1.4775		1.1997	2.1252	2.1252	2.1252
N3	2.6772	1.1997		3.2278	3.2278	3.2278
H4	1.0969	2.1252	3.2278		1.7807	1.7807
H5	1.0969	2.1252	3.2278	1.7807		1.7807
H6	1.0969	2.1252	3.2278	1.7807	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.412
C2	C1	H5	110.412	C2	C1	H6	110.412
H4	C1	H5	108.515	H4	C1	H6	108.515
H5	C1	H6	108.514

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2=FULL/6-31G

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/6-31G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)