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	hartrees
Energy at 0K	-132.422621
Energy at 298.15K	-132.425146
HF Energy	-131.939393
Nuclear repulsion energy	57.562203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3048	2934
2	A₁	2262	2177
3	A₁	1387	1335
4	A₁	916	881
5	E	3139	3021
5	E	3139	3021
6	E	1458	1404
6	E	1458	1403
7	E	1043	1004
7	E	1043	1004
8	E	350	337
8	E	350	337

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.199
C2	0.000	0.000	0.282
N3	0.000	0.000	1.460
H4	0.000	1.038	-1.571
H5	0.899	-0.519	-1.571
H6	-0.899	-0.519	-1.571

	C1	C2	N3	H4	H5	H6
C1		1.4811	2.6590	1.1027	1.1027	1.1027
C2	1.4811		1.1780	2.1240	2.1240	2.1240
N3	2.6590	1.1780		3.2039	3.2039	3.2039
H4	1.1027	2.1240	3.2039		1.7979	1.7979
H5	1.1027	2.1240	3.2039	1.7979		1.7979
H6	1.1027	2.1240	3.2039	1.7979	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.718
C2	C1	H5	109.718	C2	C1	H6	109.718
H4	C1	H5	109.223	H4	C1	H6	109.223
H5	C1	H6	109.223

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD(T)/aug-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: CCSD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)