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	hartrees
Energy at 0K	-132.374479
Energy at 298.15K	-132.377071
HF Energy	-131.936609
Nuclear repulsion energy	57.998452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3114	2952	4.00
2	A₁	2433	2307	2.87
3	A₁	1420	1346	0.55
4	A₁	952	902	2.66
5	E	3209	3042	1.01
5	E	3209	3042	1.01
6	E	1481	1404	9.96
6	E	1481	1404	9.96
7	E	1065	1010	1.45
7	E	1065	1010	1.45
8	E	375	356	0.28
8	E	375	356	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.190
C2	0.000	0.000	0.284
N3	0.000	0.000	1.447
H4	0.000	1.035	-1.564
H5	0.896	-0.517	-1.564
H6	-0.896	-0.517	-1.564

	C1	C2	N3	H4	H5	H6
C1		1.4736	2.6365	1.1004	1.1004	1.1004
C2	1.4736		1.1629	2.1180	2.1180	2.1180
N3	2.6365	1.1629		3.1838	3.1838	3.1838
H4	1.1004	2.1180	3.1838		1.7923	1.7923
H5	1.1004	2.1180	3.1838	1.7923		1.7923
H6	1.1004	2.1180	3.1838	1.7923	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.893
C2	C1	H5	109.893	C2	C1	H6	109.893
H4	C1	H5	109.046	H4	C1	H6	109.046
H5	C1	H6	109.046

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP3/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/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)