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	hartrees
Energy at 0K	-132.777870
Energy at 298.15K	-132.780438
HF Energy	-132.777870
Nuclear repulsion energy	58.168767

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	3042	3042	4.99	202.79	0.00	0.01
2	A₁	2328	2328	8.79	77.74	0.14	0.25
3	A₁	1387	1387	0.86	6.70	0.41	0.58
4	A₁	929	929	1.31	6.11	0.05	0.10
5	E	3123	3123	2.49	61.68	0.75	0.86
5	E	3123	3123	2.49	61.68	0.75	0.86
6	E	1460	1460	9.45	5.79	0.75	0.86
6	E	1460	1460	9.45	5.79	0.75	0.86
7	E	1045	1045	0.92	0.06	0.75	0.86
7	E	1045	1045	0.92	0.06	0.75	0.86
8	E	367	367	0.30	1.34	0.75	0.86
8	E	367	367	0.30	1.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.184
C2	0.000	0.000	0.279
N3	0.000	0.000	1.443
H4	0.000	1.032	-1.557
H5	0.893	-0.516	-1.557
H6	-0.893	-0.516	-1.557

	C1	C2	N3	H4	H5	H6
C1		1.4622	2.6267	1.0973	1.0973	1.0973
C2	1.4622		1.1645	2.1061	2.1061	2.1061
N3	2.6267	1.1645		3.1730	3.1730	3.1730
H4	1.0973	2.1061	3.1730		1.7870	1.7870
H5	1.0973	2.1061	3.1730	1.7870		1.7870
H6	1.0973	2.1061	3.1730	1.7870	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.918
C2	C1	H5	109.918	C2	C1	H6	109.918
H4	C1	H5	109.020	H4	C1	H6	109.020
H5	C1	H6	109.020

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: TPSSh/daug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.620
2	C	-0.202
3	N	-0.174
4	H	-0.082
5	H	-0.082
6	H	-0.082

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

<r²>	45.607
(<r²>)^1/2	6.753

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)