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	hartrees
Energy at 0K	-132.427376
Energy at 298.15K	-132.429900
HF Energy	-131.938307
Nuclear repulsion energy	57.444435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3047	3047
2	A₁	2169	2169
3	A₁	1384	1384
4	A₁	912	912
5	E	3139	3139
5	E	3139	3139
6	E	1459	1459
6	E	1459	1459
7	E	1043	1043
7	E	1043	1043
8	E	349	349
8	E	349	349

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.200
C2	0.000	0.000	0.279
N3	0.000	0.000	1.464
H4	0.000	1.037	-1.574
H5	0.898	-0.518	-1.574
H6	-0.898	-0.518	-1.574

	C1	C2	N3	H4	H5	H6
C1		1.4793	2.6646	1.1020	1.1020	1.1020
C2	1.4793		1.1853	2.1231	2.1231	2.1231
N3	2.6646	1.1853		3.2101	3.2101	3.2101
H4	1.1020	2.1231	3.2101		1.7958	1.7958
H5	1.1020	2.1231	3.2101	1.7958		1.7958
H6	1.1020	2.1231	3.2101	1.7958	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.806
C2	C1	H5	109.806	C2	C1	H6	109.806
H4	C1	H5	109.134	H4	C1	H6	109.134
H5	C1	H6	109.134

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP4/daug-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: MP4/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)