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	hartrees
Energy at 0K	-132.641542
Energy at 298.15K
HF Energy	-132.489446
Nuclear repulsion energy	58.062940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3074	3074	3.68	195.79	0.00	0.01
2	A₁	2286	2286	3.45	68.54	0.14	0.25
3	A₁	1391	1391	1.01	4.85	0.42	0.59
4	A₁	932	932	1.51	6.58	0.06	0.11
5	E	3161	3161	1.05	56.84	0.75	0.86
5	E	3161	3161	1.05	56.83	0.75	0.86
6	E	1461	1461	10.18	5.28	0.75	0.86
6	E	1461	1461	10.18	5.28	0.75	0.86
7	E	1050	1050	1.33	0.06	0.75	0.86
7	E	1050	1050	1.33	0.06	0.75	0.86
8	E	364	364	0.46	1.36	0.75	0.86
8	E	364	364	0.46	1.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.186
C2	0.000	0.000	0.278
N3	0.000	0.000	1.447
H4	0.000	1.030	-1.560
H5	0.892	-0.515	-1.560
H6	-0.892	-0.515	-1.560

	C1	C2	N3	H4	H5	H6
C1		1.4646	2.6333	1.0957	1.0957	1.0957
C2	1.4646		1.1688	2.1073	2.1073	2.1073
N3	2.6333	1.1688		3.1787	3.1787	3.1787
H4	1.0957	2.1073	3.1787		1.7840	1.7840
H5	1.0957	2.1073	3.1787	1.7840		1.7840
H6	1.0957	2.1073	3.1787	1.7840	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.948
C2	C1	H5	109.948	C2	C1	H6	109.948
H4	C1	H5	108.990	H4	C1	H6	108.990
H5	C1	H6	108.990

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP=FULLultrafine/daug-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: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)