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	hartrees
Energy at 0K	-132.806494
Energy at 298.15K	-132.809088
HF Energy	-132.806494
Nuclear repulsion energy	58.507522

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	2938	3.72	174.28	0.00	0.00
2	A₁	2348	2263	8.29	63.31	0.23	0.38
3	A₁	1417	1366	2.41	8.33	0.58	0.73
4	A₁	926	892	1.38	3.66	0.11	0.20
5	E	3123	3009	1.93	65.81	0.75	0.86
5	E	3123	3009	1.93	65.81	0.75	0.86
6	E	1488	1434	11.09	10.11	0.75	0.86
6	E	1488	1434	11.09	10.11	0.75	0.86
7	E	1064	1025	1.42	0.02	0.75	0.86
7	E	1064	1025	1.42	0.02	0.75	0.86
8	E	378	364	0.12	4.66	0.75	0.86
8	E	378	364	0.12	4.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.279
N3	0.000	0.000	1.434
H4	0.000	1.026	-1.551
H5	0.888	-0.513	-1.551
H6	-0.888	-0.513	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4565	2.6117	1.0917	1.0917	1.0917
C2	1.4565		1.1552	2.0981	2.0981	2.0981
N3	2.6117	1.1552		3.1568	3.1568	3.1568
H4	1.0917	2.0981	3.1568		1.7765	1.7765
H5	1.0917	2.0981	3.1568	1.7765		1.7765
H6	1.0917	2.0981	3.1568	1.7765	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.021
C2	C1	H5	110.021	C2	C1	H6	110.021
H4	C1	H5	108.915	H4	C1	H6	108.915
H5	C1	H6	108.915

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: TPSSh/TZVP

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	-0.371
2	C	0.022
3	N	-0.112
4	H	0.153
5	H	0.153
6	H	0.153

	x	y	z	Total
	0.000	0.000	-3.974	3.974
CHELPG
AIM
ESP

<r²>	45.192
(<r²>)^1/2	6.722

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)