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	hartrees
Energy at 0K	-132.423153
Energy at 298.15K	-132.425677
HF Energy	-131.939287
Nuclear repulsion energy	57.548713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3047	2980
2	A₁	2257	2207
3	A₁	1386	1356
4	A₁	915	894
5	E	3138	3069
5	E	3138	3069
6	E	1458	1426
6	E	1458	1426
7	E	1043	1019
7	E	1042	1019
8	E	350	342
8	E	349	342

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	1.460
H4	0.000	1.038	-1.572
H5	0.899	-0.519	-1.572
H6	-0.899	-0.519	-1.572

	C1	C2	N3	H4	H5	H6
C1		1.4813	2.6597	1.1027	1.1027	1.1027
C2	1.4813		1.1785	2.1242	2.1242	2.1242
N3	2.6597	1.1785		3.2046	3.2046	3.2046
H4	1.1027	2.1242	3.2046		1.7979	1.7979
H5	1.1027	2.1242	3.2046	1.7979		1.7979
H6	1.1027	2.1242	3.2046	1.7979	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.720
C2	C1	H5	109.720	C2	C1	H6	109.720
H4	C1	H5	109.222	H4	C1	H6	109.222
H5	C1	H6	109.222

All results from a given calculation for CH₃CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)