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	hartrees
Energy at 0K	-131.856378
Energy at 298.15K	-131.859104
HF Energy	-131.856378
Nuclear repulsion energy	57.879418

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	2992	2965	1.41	121.25	0.00	0.00
2	A₁	2270	2249	2.55	39.09	0.31	0.47
3	A₁	1427	1414	16.46	19.62	0.61	0.76
4	A₁	917	909	0.57	2.97	0.19	0.31
5	E	3062	3034	1.03	65.43	0.75	0.86
5	E	3062	3034	1.03	65.43	0.75	0.86
6	E	1497	1483	15.12	21.89	0.75	0.86
6	E	1497	1483	15.12	21.89	0.75	0.86
7	E	1080	1070	6.16	0.00	0.75	0.86
7	E	1080	1070	6.16	0.00	0.75	0.86
8	E	449	445	0.42	3.39	0.75	0.86
8	E	449	445	0.42	3.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.184
C2	0.000	0.000	0.275
N3	0.000	0.000	1.452
H4	0.000	1.035	-1.569
H5	0.896	-0.517	-1.569
H6	-0.896	-0.517	-1.569

	C1	C2	N3	H4	H5	H6
C1		1.4583	2.6352	1.1042	1.1042	1.1042
C2	1.4583		1.1769	2.1142	2.1142	2.1142
N3	2.6352	1.1769		3.1929	3.1929	3.1929
H4	1.1042	2.1142	3.1929		1.7923	1.7923
H5	1.1042	2.1142	3.1929	1.7923		1.7923
H6	1.1042	2.1142	3.1929	1.7923	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.426
C2	C1	H5	110.426	C2	C1	H6	110.426
H4	C1	H5	108.500	H4	C1	H6	108.500
H5	C1	H6	108.500

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/3-21G

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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Number	Element	Mulliken
1	C	-0.665
2	C	0.340
3	N	-0.478
4	H	0.268
5	H	0.268
6	H	0.268

	x	y	z	Total
	0.000	0.000	-3.575	3.575
CHELPG
AIM
ESP

<r²>	45.632
(<r²>)^1/2	6.755

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)