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	hartrees
Energy at 0K	-132.590298
Energy at 298.15K	-132.592851
HF Energy	-132.590298
Nuclear repulsion energy	57.891336

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	2987	2969	2.90	162.75	0.00	0.00
2	A₁	2288	2275	8.23	56.33	0.28	0.44
3	A₁	1333	1325	2.56	11.39	0.57	0.73
4	A₁	933	928	0.45	4.37	0.16	0.28
5	E	3074	3056	0.24	74.01	0.75	0.86
5	E	3074	3056	0.24	74.01	0.75	0.86
6	E	1392	1383	11.11	13.57	0.75	0.86
6	E	1392	1383	11.11	13.57	0.75	0.86
7	E	1000	994	3.31	0.01	0.75	0.86
7	E	1000	994	3.31	0.01	0.75	0.86
8	E	374	371	0.01	2.58	0.75	0.86
8	E	374	371	0.01	2.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.183
C2	0.000	0.000	0.276
N3	0.000	0.000	1.450
H4	0.000	1.038	-1.569
H5	0.899	-0.519	-1.569
H6	-0.899	-0.519	-1.569

	C1	C2	N3	H4	H5	H6
C1		1.4592	2.6330	1.1079	1.1079	1.1079
C2	1.4592		1.1738	2.1172	2.1172	2.1172
N3	2.6330	1.1738		3.1925	3.1925	3.1925
H4	1.1079	2.1172	3.1925		1.7987	1.7987
H5	1.1079	2.1172	3.1925	1.7987		1.7987
H6	1.1079	2.1172	3.1925	1.7987	1.7987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.384
C2	C1	H5	110.384	C2	C1	H6	110.384
H4	C1	H5	108.543	H4	C1	H6	108.543
H5	C1	H6	108.543

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	-0.024
2	C	-0.135
3	N	-0.115
4	H	0.091
5	H	0.091
6	H	0.091

	x	y	z	Total
	0.000	0.000	-3.679	3.679
CHELPG
AIM
ESP

<r²>	45.580
(<r²>)^1/2	6.751

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)