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	hartrees
Energy at 0K	-132.177992
Energy at 298.15K	-132.180438
HF Energy	-131.860627
Nuclear repulsion energy	57.419142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3030	2920	6.34
2	A₁	2258	2176	0.45
3	A₁	1482	1428	5.57
4	A₁	910	876	4.01
5	E	3107	2993	6.17
5	E	3107	2993	6.17
6	E	1531	1475	11.83
6	E	1531	1475	11.83
7	E	1103	1063	1.20
7	E	1103	1063	1.20
8	E	310	298	0.12
8	E	310	298	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.200
C2	0.000	0.000	0.282
N3	0.000	0.000	1.466
H4	0.000	1.032	-1.583
H5	0.894	-0.516	-1.583
H6	-0.894	-0.516	-1.583

	C1	C2	N3	H4	H5	H6
C1		1.4819	2.6662	1.1010	1.1010	1.1010
C2	1.4819		1.1843	2.1312	2.1312	2.1312
N3	2.6662	1.1843		3.2188	3.2188	3.2188
H4	1.1010	2.1312	3.2188		1.7882	1.7882
H5	1.1010	2.1312	3.2188	1.7882		1.7882
H6	1.1010	2.1312	3.2188	1.7882	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.330
C2	C1	H5	110.330	C2	C1	H6	110.330
H4	C1	H5	108.599	H4	C1	H6	108.599
H5	C1	H6	108.599

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: QCISD/6-31G

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: QCISD/6-31G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)