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	hartrees
Energy at 0K	-132.761507
Energy at 298.15K	-132.764104
HF Energy	-132.761507
Nuclear repulsion energy	58.201381

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	3049	2957	3.45	154.47	0.00	0.00
2	A₁	2371	2300	8.42	51.66	0.27	0.42
3	A₁	1388	1346	1.28	9.22	0.58	0.73
4	A₁	938	910	1.50	3.91	0.16	0.27
5	E	3131	3037	0.86	72.22	0.75	0.86
5	E	3131	3037	0.86	72.22	0.75	0.86
6	E	1443	1400	10.58	13.11	0.75	0.86
6	E	1443	1400	10.58	13.11	0.75	0.86
7	E	1044	1013	2.69	0.01	0.75	0.86
7	E	1044	1013	2.69	0.01	0.75	0.86
8	E	384	373	0.14	2.87	0.75	0.86
8	E	384	373	0.14	2.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.181
C2	0.000	0.000	0.280
N3	0.000	0.000	1.441
H4	0.000	1.033	-1.561
H5	0.894	-0.516	-1.561
H6	-0.894	-0.516	-1.561

	C1	C2	N3	H4	H5	H6
C1		1.4615	2.6228	1.1005	1.1005	1.1005
C2	1.4615		1.1612	2.1115	2.1115	2.1115
N3	2.6228	1.1612		3.1756	3.1756	3.1756
H4	1.1005	2.1115	3.1756		1.7888	1.7888
H5	1.1005	2.1115	3.1756	1.7888		1.7888
H6	1.1005	2.1115	3.1756	1.7888	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.213
C2	C1	H5	110.213	C2	C1	H6	110.213
H4	C1	H5	108.719	H4	C1	H6	108.719
H5	C1	H6	108.719

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3LYPultrafine/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	0.023
2	C	-0.158
3	N	-0.102
4	H	0.079
5	H	0.079
6	H	0.079

	x	y	z	Total
	0.000	0.000	-3.728	3.728
CHELPG
AIM
ESP

<r²>	45.337
(<r²>)^1/2	6.733

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)