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	hartrees
Energy at 0K	-132.626708
Energy at 298.15K	-132.629320
HF Energy	-131.983076
Nuclear repulsion energy	58.747795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	3102	2.46
2	A₁	2388	2388	3.21
3	A₁	1437	1437	1.19
4	A₁	945	945	1.93
5	E	3185	3185	0.75
5	E	3185	3185	0.75
6	E	1507	1507	10.04
6	E	1507	1507	10.04
7	E	1082	1082	1.48
7	E	1082	1082	1.48
8	E	382	382	0.84
8	E	382	382	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.176
C2	0.000	0.000	0.281
N3	0.000	0.000	1.429
H4	0.000	1.019	-1.545
H5	0.883	-0.510	-1.545
H6	-0.883	-0.510	-1.545

	C1	C2	N3	H4	H5	H6
C1		1.4567	2.6047	1.0840	1.0840	1.0840
C2	1.4567		1.1480	2.0909	2.0909	2.0909
N3	2.6047	1.1480		3.1435	3.1435	3.1435
H4	1.0840	2.0909	3.1435		1.7654	1.7654
H5	1.0840	2.0909	3.1435	1.7654		1.7654
H6	1.0840	2.0909	3.1435	1.7654	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.898
C2	C1	H5	109.898	C2	C1	H6	109.898
H4	C1	H5	109.041	H4	C1	H6	109.041
H5	C1	H6	109.041

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD=FULL/cc-pVQZ

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: CCSD=FULL/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)