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	hartrees
Energy at 0K	-132.614753
Energy at 298.15K	-132.617322
HF Energy	-132.614753
Nuclear repulsion energy	58.213654

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	2987	2956	3.94	152.07	0.00	0.01
2	A₁	2288	2264	7.71	59.44	0.28	0.44
3	A₁	1375	1360	6.44	11.80	0.63	0.77
4	A₁	926	916	0.70	3.61	0.15	0.26
5	E	3060	3028	2.22	71.26	0.75	0.86
5	E	3060	3028	2.22	71.26	0.75	0.86
6	E	1442	1427	12.58	12.07	0.75	0.86
6	E	1442	1427	12.58	12.07	0.75	0.86
7	E	1031	1020	3.97	0.01	0.75	0.86
7	E	1031	1020	3.96	0.01	0.75	0.86
8	E	377	373	0.04	3.36	0.75	0.86
8	E	377	373	0.04	3.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.178
C2	0.000	0.000	0.277
N3	0.000	0.000	1.442
H4	0.000	1.030	-1.564
H5	0.892	-0.515	-1.564
H6	-0.892	-0.515	-1.564

	C1	C2	N3	H4	H5	H6
C1		1.4552	2.6201	1.1000	1.1000	1.1000
C2	1.4552		1.1649	2.1098	2.1098	2.1098
N3	2.6201	1.1649		3.1778	3.1778	3.1778
H4	1.1000	2.1098	3.1778		1.7840	1.7840
H5	1.1000	2.1098	3.1778	1.7840		1.7840
H6	1.1000	2.1098	3.1778	1.7840	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.547
C2	C1	H5	110.547	C2	C1	H6	110.547
H4	C1	H5	108.374	H4	C1	H6	108.374
H5	C1	H6	108.374

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/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	-0.679
2	C	0.107
3	N	-0.232
4	H	0.268
5	H	0.268
6	H	0.268

	x	y	z	Total
	0.000	0.000	-3.814	3.814
CHELPG
AIM
ESP

<r²>	45.441
(<r²>)^1/2	6.741

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)