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	hartrees
Energy at 0K	-132.436196
Energy at 298.15K	-132.438761
HF Energy	-131.969349
Nuclear repulsion energy	58.377594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2955	5.56
2	A₁	2357	2251	1.47
3	A₁	1446	1382	0.74
4	A₁	931	889	2.64
5	E	3178	3036	2.89
5	E	3178	3036	2.89
6	E	1505	1438	9.90
6	E	1505	1438	9.90
7	E	1082	1034	0.35
7	E	1082	1034	0.35
8	E	360	344	0.46
8	E	360	344	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.183
C2	0.000	0.000	0.282
N3	0.000	0.000	1.438
H4	0.000	1.025	-1.553
H5	0.887	-0.512	-1.553
H6	-0.887	-0.512	-1.553

	C1	C2	N3	H4	H5	H6
C1		1.4652	2.6220	1.0893	1.0893	1.0893
C2	1.4652		1.1567	2.1015	2.1015	2.1015
N3	2.6220	1.1567		3.1622	3.1622	3.1622
H4	1.0893	2.1015	3.1622		1.7749	1.7749
H5	1.0893	2.1015	3.1622	1.7749		1.7749
H6	1.0893	2.1015	3.1622	1.7749	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.832
C2	C1	H5	109.832	C2	C1	H6	109.832
H4	C1	H5	109.108	H4	C1	H6	109.108
H5	C1	H6	109.108

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)