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	hartrees
Energy at 0K	-132.582702
Energy at 298.15K	-132.585262
HF Energy	-132.582702
Nuclear repulsion energy	57.948584

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	3000	2950	2.64	140.27	0.00	0.00
2	A₁	2296	2258	7.15	52.70	0.30	0.46
3	A₁	1385	1362	4.48	16.59	0.59	0.75
4	A₁	929	913	0.65	3.63	0.20	0.33
5	E	3077	3027	1.03	71.18	0.75	0.86
5	E	3077	3027	1.03	71.18	0.75	0.86
6	E	1452	1428	11.13	17.87	0.75	0.86
6	E	1452	1428	11.13	17.87	0.75	0.86
7	E	1035	1018	4.43	0.10	0.75	0.86
7	E	1035	1018	4.43	0.10	0.75	0.86
8	E	376	369	0.17	3.58	0.75	0.86
8	E	376	369	0.17	3.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.183
C2	0.000	0.000	0.277
N3	0.000	0.000	1.450
H4	0.000	1.033	-1.569
H5	0.895	-0.517	-1.569
H6	-0.895	-0.517	-1.569

	C1	C2	N3	H4	H5	H6
C1		1.4602	2.6330	1.1027	1.1027	1.1027
C2	1.4602		1.1729	2.1152	2.1152	2.1152
N3	2.6330	1.1729		3.1906	3.1906	3.1906
H4	1.1027	2.1152	3.1906		1.7894	1.7894
H5	1.1027	2.1152	3.1906	1.7894		1.7894
H6	1.1027	2.1152	3.1906	1.7894	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.469
C2	C1	H5	110.469	C2	C1	H6	110.469
H4	C1	H5	108.455	H4	C1	H6	108.455
H5	C1	H6	108.455

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.574
2	C	0.360
3	N	-0.451
4	H	0.222
5	H	0.222
6	H	0.222

	x	y	z	Total
	0.000	0.000	-3.768	3.768
CHELPG
AIM
ESP

<r²>	45.529
(<r²>)^1/2	6.748

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)