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	hartrees
Energy at 0K	-22.959584
Energy at 298.15K	-22.962186
HF Energy	-22.959584
Nuclear repulsion energy	30.911065

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	3045	3045	10.38	150.68	0.00	0.00
2	A₁	2288	2288	10.06	52.58	0.23	0.37
3	A₁	1455	1455	10.61	8.35	0.71	0.83
4	A₁	929	929	4.41	8.51	0.15	0.26
5	E	3154	3154	5.89	58.78	0.75	0.86
5	E	3154	3154	5.92	58.81	0.75	0.86
6	E	1511	1511	18.52	14.93	0.75	0.86
6	E	1511	1511	18.51	14.98	0.75	0.86
7	E	1090	1090	2.10	0.18	0.75	0.86
7	E	1090	1090	2.10	0.18	0.75	0.86
8	E	374	374	0.05	6.12	0.75	0.86
8	E	374	374	0.06	6.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.194
C2	0.000	0.000	0.280
N3	0.000	0.000	1.457
H4	0.000	1.027	-1.571
H5	0.889	-0.513	-1.571
H6	-0.889	-0.513	-1.571

	C1	C2	N3	H4	H5	H6
C1		1.4741	2.6508	1.0939	1.0939	1.0939
C2	1.4741		1.1766	2.1167	2.1167	2.1167
N3	2.6508	1.1766		3.1970	3.1970	3.1970
H4	1.0939	2.1167	3.1970		1.7788	1.7788
H5	1.0939	2.1167	3.1970	1.7788		1.7788
H6	1.0939	2.1167	3.1970	1.7788	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.148
C2	C1	H5	110.148	C2	C1	H6	110.148
H4	C1	H5	108.786	H4	C1	H6	108.786
H5	C1	H6	108.786

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: wB97X-D/CEP-121G

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	-0.586
2	C	-0.238
3	N	0.179
4	H	0.215
5	H	0.215
6	H	0.215

	x	y	z	Total
	0.000	0.000	-4.065	4.065
CHELPG
AIM
ESP

<r²>	38.850
(<r²>)^1/2	6.233

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: wB97X-D/CEP-121G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)