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	hartrees
Energy at 0K	-132.410941
Energy at 298.15K	-132.413506
HF Energy	-131.941084
Nuclear repulsion energy	57.813190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3075	3075	4.68
2	A₁	2331	2331	1.70
3	A₁	1404	1404	0.20
4	A₁	930	930	2.27
5	E	3165	3165	2.02
5	E	3165	3165	2.02
6	E	1471	1471	8.64
6	E	1471	1471	8.64
7	E	1056	1056	0.70
7	E	1056	1056	0.70
8	E	364	364	0.72
8	E	364	364	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.195
C2	0.000	0.000	0.283
N3	0.000	0.000	1.453
H4	0.000	1.035	-1.566
H5	0.897	-0.518	-1.566
H6	-0.897	-0.518	-1.566

	C1	C2	N3	H4	H5	H6
C1		1.4775	2.6473	1.0998	1.0998	1.0998
C2	1.4775		1.1697	2.1189	2.1189	2.1189
N3	2.6473	1.1697		3.1912	3.1912	3.1912
H4	1.0998	2.1189	3.1912		1.7930	1.7930
H5	1.0998	2.1189	3.1912	1.7930		1.7930
H6	1.0998	2.1189	3.1912	1.7930	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.734
C2	C1	H5	109.734	C2	C1	H6	109.734
H4	C1	H5	109.207	H4	C1	H6	109.207
H5	C1	H6	109.207

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD=FULL/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=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)