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	hartrees
Energy at 0K	-132.809914
Energy at 298.15K	-132.812495
HF Energy	-132.809914
Nuclear repulsion energy	58.543860

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	3.44	197.07	0.00	0.01
2	A₁	2337	2337	9.11	79.70	0.14	0.25
3	A₁	1412	1412	1.23	6.56	0.37	0.54
4	A₁	924	924	1.11	5.52	0.05	0.09
5	E	3117	3117	1.29	59.31	0.75	0.86
5	E	3117	3117	1.29	59.28	0.75	0.86
6	E	1483	1483	9.90	5.44	0.75	0.86
6	E	1483	1483	9.90	5.51	0.75	0.86
7	E	1060	1060	1.15	0.08	0.75	0.86
7	E	1060	1060	1.15	0.08	0.75	0.86
8	E	376	376	0.38	1.30	0.75	0.86
8	E	376	376	0.38	1.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.280
N3	0.000	0.000	1.434
H4	0.000	1.025	-1.550
H5	0.888	-0.512	-1.550
H6	-0.888	-0.512	-1.550

	C1	C2	N3	H4	H5	H6
C1		1.4566	2.6105	1.0908	1.0908	1.0908
C2	1.4566		1.1539	2.0973	2.0973	2.0973
N3	2.6105	1.1539		3.1549	3.1549	3.1549
H4	1.0908	2.0973	3.1549		1.7752	1.7752
H5	1.0908	2.0973	3.1549	1.7752		1.7752
H6	1.0908	2.0973	3.1549	1.7752	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.010
C2	C1	H5	110.010	C2	C1	H6	110.010
H4	C1	H5	108.927	H4	C1	H6	108.927
H5	C1	H6	108.927

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: TPSSh/daug-cc-pVTZ

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	0.300
2	C	0.245
3	N	-1.079
4	H	0.178
5	H	0.178
6	H	0.178

	x	y	z	Total
	0.000	0.000	-4.005	4.005
CHELPG
AIM
ESP

<r²>	45.173
(<r²>)^1/2	6.721

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)