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	hartrees
Energy at 0K	-131.863026
Energy at 298.15K	-131.865796
HF Energy	-131.863026
Nuclear repulsion energy	58.380415

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	3079	2955	0.77	116.98	0.00	0.00
2	A₁	2383	2287	3.69	36.57	0.31	0.47
3	A₁	1477	1418	19.04	16.53	0.63	0.78
4	A₁	949	911	1.65	3.02	0.19	0.31
5	E	3155	3028	0.36	63.60	0.75	0.86
5	E	3155	3028	0.36	63.60	0.75	0.86
6	E	1539	1478	16.73	21.28	0.75	0.86
6	E	1539	1478	16.73	21.28	0.75	0.86
7	E	1121	1076	6.62	0.01	0.75	0.86
7	E	1121	1076	6.62	0.01	0.75	0.86
8	E	465	446	0.23	3.88	0.75	0.86
8	E	465	446	0.23	3.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.175
C2	0.000	0.000	0.275
N3	0.000	0.000	1.438
H4	0.000	1.027	-1.556
H5	0.890	-0.514	-1.556
H6	-0.890	-0.514	-1.556

	C1	C2	N3	H4	H5	H6
C1		1.4506	2.6135	1.0957	1.0957	1.0957
C2	1.4506		1.1629	2.1001	2.1001	2.1001
N3	2.6135	1.1629		3.1660	3.1660	3.1660
H4	1.0957	2.1001	3.1660		1.7792	1.7792
H5	1.0957	2.1001	3.1660	1.7792		1.7792
H6	1.0957	2.1001	3.1660	1.7792	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.359
C2	C1	H5	110.359	C2	C1	H6	110.359
H4	C1	H5	108.569	H4	C1	H6	108.569
H5	C1	H6	108.569

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBE1PBE/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	-0.690
2	C	0.341
3	N	-0.495
4	H	0.281
5	H	0.281
6	H	0.281

	x	y	z	Total
	0.000	0.000	-3.688	3.688
CHELPG
AIM
ESP

<r²>	45.126
(<r²>)^1/2	6.718

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)