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	hartrees
Energy at 0K	-132.333463
Energy at 298.15K	-132.336094
HF Energy	-131.937327
Nuclear repulsion energy	58.181642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	2907	4.26
2	A₁	2445	2254	4.13
3	A₁	1448	1335	0.37
4	A₁	959	884	3.47
5	E	3250	2996	1.20
5	E	3250	2996	1.20
6	E	1509	1391	10.11
6	E	1509	1391	10.11
7	E	1088	1003	1.54
7	E	1088	1003	1.54
8	E	389	358	0.47
8	E	389	358	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.187
C2	0.000	0.000	0.284
N3	0.000	0.000	1.442
H4	0.000	1.031	-1.559
H5	0.893	-0.516	-1.559
H6	-0.893	-0.516	-1.559

	C1	C2	N3	H4	H5	H6
C1		1.4705	2.6292	1.0961	1.0961	1.0961
C2	1.4705		1.1587	2.1115	2.1115	2.1115
N3	2.6292	1.1587		3.1735	3.1735	3.1735
H4	1.0961	2.1115	3.1735		1.7858	1.7858
H5	1.0961	2.1115	3.1735	1.7858		1.7858
H6	1.0961	2.1115	3.1735	1.7858	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.849
C2	C1	H5	109.849	C2	C1	H6	109.849
H4	C1	H5	109.091	H4	C1	H6	109.091
H5	C1	H6	109.091

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CISD/cc-pVDZ

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: CISD/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)