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	hartrees
Energy at 0K	-132.791102
Energy at 298.15K	-132.793703
HF Energy	-132.791102
Nuclear repulsion energy	58.441199

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	3054	2941	5.50	147.19	0.00	0.00
2	A₁	2344	2258	7.23	54.97	0.27	0.42
3	A₁	1429	1377	2.78	10.03	0.63	0.78
4	A₁	928	894	1.72	3.62	0.15	0.26
5	E	3127	3012	4.53	69.76	0.75	0.86
5	E	3127	3012	4.53	69.75	0.75	0.86
6	E	1503	1448	11.07	11.92	0.75	0.86
6	E	1503	1448	11.07	11.92	0.75	0.86
7	E	1073	1034	2.15	0.03	0.75	0.86
7	E	1073	1034	2.15	0.03	0.75	0.86
8	E	382	368	0.16	3.78	0.75	0.86
8	E	382	368	0.16	3.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.178
C2	0.000	0.000	0.280
N3	0.000	0.000	1.437
H4	0.000	1.025	-1.555
H5	0.887	-0.512	-1.555
H6	-0.887	-0.512	-1.555

	C1	C2	N3	H4	H5	H6
C1		1.4581	2.6149	1.0920	1.0920	1.0920
C2	1.4581		1.1567	2.1019	2.1019	2.1019
N3	2.6149	1.1567		3.1626	3.1626	3.1626
H4	1.0920	2.1019	3.1626		1.7750	1.7750
H5	1.0920	2.1019	3.1626	1.7750		1.7750
H6	1.0920	2.1019	3.1626	1.7750	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.201
C2	C1	H5	110.201	C2	C1	H6	110.201
H4	C1	H5	108.731	H4	C1	H6	108.731
H5	C1	H6	108.731

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: TPSSh/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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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	-0.625
2	C	0.148
3	N	-0.296
4	H	0.258
5	H	0.258
6	H	0.258

	x	y	z	Total
	0.000	0.000	-3.865	3.865
CHELPG
AIM
ESP

<r²>	45.190
(<r²>)^1/2	6.722

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)