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	hartrees
Energy at 0K	-130.484690
Energy at 298.15K	-130.487121
HF Energy	-130.257284
Nuclear repulsion energy	56.217043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3377	3002	0.00
2	A₁	2134	1897	32.30
3	A₁	1591	1414	0.25
4	A₁	940	835	0.52
5	E	3552	3158	0.55
5	E	3552	3158	0.55
6	E	1693	1505	4.43
6	E	1693	1505	4.43
7	E	1178	1047	1.11
7	E	1178	1047	1.11
8	E	349	311	0.43
8	E	349	311	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.229
C2	0.000	0.000	0.279
N3	0.000	0.000	1.504
H4	0.000	1.038	-1.608
H5	0.899	-0.519	-1.608
H6	-0.899	-0.519	-1.608

	C1	C2	N3	H4	H5	H6
C1		1.5080	2.7332	1.1051	1.1051	1.1051
C2	1.5080		1.2252	2.1536	2.1536	2.1536
N3	2.7332	1.2252		3.2806	3.2806	3.2806
H4	1.1051	2.1536	3.2806		1.7982	1.7982
H5	1.1051	2.1536	3.2806	1.7982		1.7982
H6	1.1051	2.1536	3.2806	1.7982	1.7982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.043
C2	C1	H5	110.043	C2	C1	H6	110.043
H4	C1	H5	108.894	H4	C1	H6	108.894
H5	C1	H6	108.894

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)