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	hartrees
Energy at 0K	-132.633138
Energy at 298.15K
HF Energy	-132.482713
Nuclear repulsion energy	58.187927

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	3099	3099	3.86	161.37	0.00	0.00
2	A₁	2305	2305	3.81	58.43	0.21	0.35
3	A₁	1437	1437	1.96	8.36	0.68	0.81
4	A₁	933	933	1.96	4.52	0.13	0.22
5	E	3186	3186	1.04	66.60	0.75	0.86
5	E	3186	3186	1.04	66.60	0.75	0.86
6	E	1503	1503	11.68	10.35	0.75	0.86
6	E	1503	1503	11.68	10.35	0.75	0.86
7	E	1074	1074	1.40	0.01	0.75	0.86
7	E	1074	1074	1.40	0.01	0.75	0.86
8	E	365	365	0.17	4.56	0.75	0.86
8	E	365	365	0.17	4.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.184
C2	0.000	0.000	0.277
N3	0.000	0.000	1.445
H4	0.000	1.024	-1.558
H5	0.887	-0.512	-1.558
H6	-0.887	-0.512	-1.558

	C1	C2	N3	H4	H5	H6
C1		1.4619	2.6295	1.0899	1.0899	1.0899
C2	1.4619		1.1677	2.1014	2.1014	2.1014
N3	2.6295	1.1677		3.1725	3.1725	3.1725
H4	1.0899	2.1014	3.1725		1.7737	1.7737
H5	1.0899	2.1014	3.1725	1.7737		1.7737
H6	1.0899	2.1014	3.1725	1.7737	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.021
C2	C1	H5	110.021	C2	C1	H6	110.021
H4	C1	H5	108.916	H4	C1	H6	108.916
H5	C1	H6	108.916

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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: B2PLYP=FULLultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)