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	hartrees
Energy at 0K	-132.485654
Energy at 298.15K	-132.488216
HF Energy	-131.969459
Nuclear repulsion energy	58.278015

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	3098	2923	2.07	170.65	0.00	0.00
2	A₁	2216	2090	0.16	48.71	0.17	0.29
3	A₁	1422	1341	1.29	3.42	0.44	0.61
4	A₁	933	880	1.00	5.98	0.06	0.12
5	E	3193	3012	0.15	50.99	0.75	0.86
5	E	3193	3012	0.15	50.99	0.75	0.86
6	E	1498	1413	10.72	4.97	0.75	0.86
6	E	1498	1413	10.72	4.97	0.75	0.86
7	E	1065	1005	1.43	0.06	0.75	0.86
7	E	1065	1005	1.43	0.06	0.75	0.86
8	E	362	341	0.49	1.43	0.75	0.86
8	E	362	341	0.49	1.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.182
C2	0.000	0.000	0.275
N3	0.000	0.000	1.443
H4	0.000	1.022	-1.553
H5	0.885	-0.511	-1.553
H6	-0.885	-0.511	-1.553

	C1	C2	N3	H4	H5	H6
C1		1.4572	2.6255	1.0871	1.0871	1.0871
C2	1.4572		1.1683	2.0946	2.0946	2.0946
N3	2.6255	1.1683		3.1662	3.1662	3.1662
H4	1.0871	2.0946	3.1662		1.7697	1.7697
H5	1.0871	2.0946	3.1662	1.7697		1.7697
H6	1.0871	2.0946	3.1662	1.7697	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.967
C2	C1	H5	109.967	C2	C1	H6	109.967
H4	C1	H5	108.971	H4	C1	H6	108.971
H5	C1	H6	108.971

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)