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	hartrees
Energy at 0K	-132.763624
Energy at 298.15K	-132.766175
HF Energy	-132.763624
Nuclear repulsion energy	58.230866

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	2976	2976	3.85	185.90	0.00	0.01
2	A₁	2268	2268	7.46	68.78	0.22	0.36
3	A₁	1378	1378	1.88	8.36	0.46	0.63
4	A₁	901	901	0.67	4.30	0.08	0.15
5	E	3038	3038	1.67	65.01	0.75	0.86
5	E	3038	3038	1.67	65.01	0.75	0.86
6	E	1439	1439	9.62	8.04	0.75	0.86
6	E	1439	1439	9.62	8.04	0.75	0.86
7	E	1035	1035	1.61	0.00	0.75	0.86
7	E	1035	1035	1.61	0.00	0.75	0.86
8	E	369	369	0.23	2.51	0.75	0.86
8	E	369	369	0.23	2.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.182
C2	0.000	0.000	0.280
N3	0.000	0.000	1.442
H4	0.000	1.028	-1.562
H5	0.890	-0.514	-1.562
H6	-0.890	-0.514	-1.562

	C1	C2	N3	H4	H5	H6
C1		1.4621	2.6235	1.0964	1.0964	1.0964
C2	1.4621		1.1614	2.1101	2.1101	2.1101
N3	2.6235	1.1614		3.1751	3.1751	3.1751
H4	1.0964	2.1101	3.1751		1.7809	1.7809
H5	1.0964	2.1101	3.1751	1.7809		1.7809
H6	1.0964	2.1101	3.1751	1.7809	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.310
C2	C1	H5	110.310	C2	C1	H6	110.310
H4	C1	H5	108.619	H4	C1	H6	108.619
H5	C1	H6	108.619

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: BLYP/Def2TZVPP

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	-0.137
2	C	-0.260
3	N	0.039
4	H	0.120
5	H	0.120
6	H	0.120

	x	y	z	Total
	0.000	0.000	-3.948	3.948
CHELPG
AIM
ESP

<r²>	45.697
(<r²>)^1/2	6.760

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)