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	hartrees
Energy at 0K	-132.713684
Energy at 298.15K
HF Energy	-132.524294
Nuclear repulsion energy	58.577807

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	3080	3080	2.74	190.78	0.00	0.01
2	A₁	2306	2306	4.39	69.22	0.14	0.25
3	A₁	1425	1425	1.30	4.94	0.40	0.57
4	A₁	932	932	1.26	5.73	0.05	0.10
5	E	3151	3151	0.62	54.90	0.75	0.86
5	E	3151	3151	0.62	54.90	0.75	0.86
6	E	1495	1495	10.34	5.03	0.75	0.86
6	E	1495	1495	10.34	5.03	0.75	0.86
7	E	1073	1073	1.55	0.08	0.75	0.86
7	E	1073	1073	1.55	0.08	0.75	0.86
8	E	372	372	0.62	1.28	0.75	0.86
8	E	372	372	0.62	1.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.278
N3	0.000	0.000	1.434
H4	0.000	1.021	-1.549
H5	0.884	-0.510	-1.549
H6	-0.884	-0.510	-1.549

	C1	C2	N3	H4	H5	H6
C1		1.4552	2.6106	1.0867	1.0867	1.0867
C2	1.4552		1.1555	2.0934	2.0934	2.0934
N3	2.6106	1.1555		3.1529	3.1529	3.1529
H4	1.0867	2.0934	3.1529		1.7683	1.7683
H5	1.0867	2.0934	3.1529	1.7683		1.7683
H6	1.0867	2.0934	3.1529	1.7683	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.043
C2	C1	H5	110.043	C2	C1	H6	110.043
H4	C1	H5	108.893	H4	C1	H6	108.893
H5	C1	H6	108.893

All results from a given calculation for CH₃CN (Acetonitrile)

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

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-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)