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	hartrees
Energy at 0K	-132.403222
Energy at 298.15K	-132.405779
HF Energy	-131.940889
Nuclear repulsion energy	57.762382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	2958	4.77
2	A₁	2327	2241	1.59
3	A₁	1402	1351	0.17
4	A₁	927	893	2.33
5	E	3160	3044	2.10
5	E	3160	3044	2.10
6	E	1469	1416	8.56
6	E	1469	1416	8.56
7	E	1055	1017	0.66
7	E	1055	1017	0.66
8	E	361	347	0.71
8	E	361	347	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.196
C2	0.000	0.000	0.283
N3	0.000	0.000	1.454
H4	0.000	1.036	-1.567
H5	0.897	-0.518	-1.567
H6	-0.897	-0.518	-1.567

	C1	C2	N3	H4	H5	H6
C1		1.4792	2.6498	1.1007	1.1007	1.1007
C2	1.4792		1.1705	2.1210	2.1210	2.1210
N3	2.6498	1.1705		3.1939	3.1939	3.1939
H4	1.1007	2.1210	3.1939		1.7947	1.7947
H5	1.1007	2.1210	3.1939	1.7947		1.7947
H6	1.1007	2.1210	3.1939	1.7947	1.7947

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/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/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)