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	hartrees
Energy at 0K	-170.571038
Energy at 298.15K	-170.573354
Nuclear repulsion energy	89.014283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3176	5.22
2	A'	3127	3084	1.80
3	A'	3119	3076	0.86
4	A'	2212	2181	5.76
5	A'	1641	1618	1.20
6	A'	1442	1422	6.25
7	A'	1314	1296	0.03
8	A'	1107	1092	4.43
9	A'	878	866	0.63
10	A'	564	556	0.19
11	A'	229	225	1.45
12	A"	989	975	17.46
13	A"	965	952	53.54
14	A"	708	698	9.88
15	A"	332	327	0.02

Number	Element	Mulliken
1	C	0.077
2	N	-0.273
3	C	-0.081
4	H	0.199
5	C	-0.267
6	H	0.178
7	H	0.168

	x	y	z	Total
	1.912	3.318	0.000	3.830
CHELPG
AIM
ESP

	x	y	z
x	6.361	2.199	0.000
y	2.199	6.555	0.000
z	0.000	0.000	1.982

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: PBEPBE/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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<r²>	79.748
(<r²>)^1/2	8.930

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)