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	hartrees
Energy at 0K	-132.386642
Energy at 298.15K	-132.389188
HF Energy	-131.923585
Nuclear repulsion energy	57.925828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3076	3076
2	A₁	2314	2314
3	A₁	1455	1455
4	A₁	933	933
5	E	3161	3161
5	E	3161	3161
6	E	1520	1520
6	E	1519	1519
7	E	1082	1082
7	E	1081	1081
8	E	358	358
8	E	358	358

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.190
C2	0.000	0.000	0.279
N3	0.000	0.000	1.451
H4	0.000	1.030	-1.565
H5	0.892	-0.515	-1.565
H6	-0.892	-0.515	-1.565

	C1	C2	N3	H4	H5	H6
C1		1.4693	2.6413	1.0955	1.0955	1.0955
C2	1.4693		1.1720	2.1117	2.1117	2.1117
N3	2.6413	1.1720		3.1867	3.1867	3.1867
H4	1.0955	2.1117	3.1867		1.7832	1.7832
H5	1.0955	2.1117	3.1867	1.7832		1.7832
H6	1.0955	2.1117	3.1867	1.7832	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.988
C2	C1	H5	109.988	C2	C1	H6	109.988
H4	C1	H5	108.950	H4	C1	H6	108.950
H5	C1	H6	108.950

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: QCISD(T)=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: QCISD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)