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	hartrees
Energy at 0K	-132.381263
Energy at 298.15K	-132.383860
HF Energy	-131.936740
Nuclear repulsion energy	58.042009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	2933	3.92
2	A₁	2437	2291	2.96
3	A₁	1422	1337	0.61
4	A₁	954	897	2.61
5	E	3216	3024	0.94
5	E	3216	3024	0.94
6	E	1484	1395	10.05
6	E	1484	1395	10.05
7	E	1067	1003	1.50
7	E	1067	1003	1.50
8	E	377	354	0.28
8	E	377	354	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.189
C2	0.000	0.000	0.283
N3	0.000	0.000	1.446
H4	0.000	1.034	-1.563
H5	0.895	-0.517	-1.563
H6	-0.895	-0.517	-1.563

	C1	C2	N3	H4	H5	H6
C1		1.4722	2.6345	1.0994	1.0994	1.0994
C2	1.4722		1.1624	2.1162	2.1162	2.1162
N3	2.6345	1.1624		3.1815	3.1815	3.1815
H4	1.0994	2.1162	3.1815		1.7905	1.7905
H5	1.0994	2.1162	3.1815	1.7905		1.7905
H6	1.0994	2.1162	3.1815	1.7905	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.904
C2	C1	H5	109.904	C2	C1	H6	109.904
H4	C1	H5	109.035	H4	C1	H6	109.035
H5	C1	H6	109.035

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP3=FULL/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: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)