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	hartrees
Energy at 0K	-132.620641
Energy at 298.15K	-132.623267
HF Energy	-132.620641
Nuclear repulsion energy	58.665930

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	3077	2949	3.16	143.37	0.00	0.00
2	A₁	2400	2300	10.14	55.60	0.27	0.43
3	A₁	1421	1362	5.98	8.95	0.66	0.80
4	A₁	954	914	1.67	3.45	0.15	0.26
5	E	3158	3027	1.59	66.35	0.75	0.86
5	E	3158	3027	1.59	66.35	0.75	0.86
6	E	1488	1426	13.34	11.32	0.75	0.86
6	E	1488	1426	13.34	11.32	0.75	0.86
7	E	1067	1023	3.82	0.01	0.75	0.86
7	E	1067	1023	3.82	0.01	0.75	0.86
8	E	394	378	0.20	3.75	0.75	0.86
8	E	394	378	0.20	3.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.172
C2	0.000	0.000	0.279
N3	0.000	0.000	1.430
H4	0.000	1.024	-1.551
H5	0.887	-0.512	-1.551
H6	-0.887	-0.512	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4504	2.6019	1.0918	1.0918	1.0918
C2	1.4504		1.1515	2.0967	2.0967	2.0967
N3	2.6019	1.1515		3.1522	3.1522	3.1522
H4	1.0918	2.0967	3.1522		1.7731	1.7731
H5	1.0918	2.0967	3.1522	1.7731		1.7731
H6	1.0918	2.0967	3.1522	1.7731	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.334
C2	C1	H5	110.334	C2	C1	H6	110.334
H4	C1	H5	108.595	H4	C1	H6	108.595
H5	C1	H6	108.595

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBE1PBE/6-311G*

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	-0.693
2	C	0.135
3	N	-0.276
4	H	0.278
5	H	0.278
6	H	0.278

	x	y	z	Total
	0.000	0.000	-3.897	3.897
CHELPG
AIM
ESP

<r²>	44.925
(<r²>)^1/2	6.703

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)