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	hartrees
Energy at 0K	-132.599725
Energy at 298.15K	-132.602244
HF Energy	-132.599725
Nuclear repulsion energy	57.931889

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	2968	3.03	212.73	0.01	0.01
2	A₁	2272	2258	9.79	84.02	0.18	0.31
3	A₁	1324	1316	2.88	7.56	0.41	0.58
4	A₁	926	920	0.42	5.95	0.06	0.10
5	E	3073	3054	0.45	63.56	0.75	0.86
5	E	3073	3054	0.45	63.55	0.75	0.86
6	E	1389	1381	10.75	5.69	0.75	0.86
6	E	1389	1381	10.75	5.68	0.75	0.86
7	E	995	989	1.92	0.10	0.75	0.86
7	E	995	989	1.92	0.10	0.75	0.86
8	E	358	355	0.13	1.41	0.75	0.86
8	E	358	355	0.13	1.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.184
C2	0.000	0.000	0.276
N3	0.000	0.000	1.449
H4	0.000	1.038	-1.565
H5	0.899	-0.519	-1.565
H6	-0.899	-0.519	-1.565

	C1	C2	N3	H4	H5	H6
C1		1.4602	2.6332	1.1051	1.1051	1.1051
C2	1.4602		1.1730	2.1129	2.1129	2.1129
N3	2.6332	1.1730		3.1872	3.1872	3.1872
H4	1.1051	2.1129	3.1872		1.7971	1.7971
H5	1.1051	2.1129	3.1872	1.7971		1.7971
H6	1.1051	2.1129	3.1872	1.7971	1.7971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.132
C2	C1	H5	110.132	C2	C1	H6	110.132
H4	C1	H5	108.802	H4	C1	H6	108.802
H5	C1	H6	108.802

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/aug-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	0.582
2	C	-0.048
3	N	-0.288
4	H	-0.082
5	H	-0.082
6	H	-0.082

	x	y	z	Total
	0.000	0.000	-4.001	4.001
CHELPG
AIM
ESP

<r²>	45.918
(<r²>)^1/2	6.776

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)