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	hartrees
Energy at 0K	-170.820039
Energy at 298.15K	-170.822433
Nuclear repulsion energy	90.454609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3132	0.90
2	A'	3178	3056	0.75
3	A'	3161	3040	0.38
4	A'	2344	2254	7.88
5	A'	1684	1620	1.06
6	A'	1443	1387	8.28
7	A'	1317	1266	0.25
8	A'	1109	1066	2.78
9	A'	887	853	1.17
10	A'	581	559	0.04
11	A'	237	228	2.86
12	A"	1010	972	10.91
13	A"	992	954	46.09
14	A"	715	687	11.57
15	A"	351	338	0.27

Atom	x (Å)	y (Å)
C1	-0.575	-0.534
N2	-1.065	-1.578
C3	0.000	0.769
H4	-0.704	1.593
C5	1.313	0.982
H6	2.022	0.164
H7	1.707	1.989

	C1	N2	C3	H4	C5	H6	H7
C1		1.1534	1.4236	2.1309	2.4208	2.6884	3.4017
N2	1.1534		2.5768	3.1914	3.4937	3.5440	4.5175
C3	1.4236	2.5768		1.0843	1.3303	2.1102	2.0985
H4	2.1309	3.1914	1.0843		2.1079	3.0778	2.4434
C5	2.4208	3.4937	1.3303	2.1079		1.0821	1.0819
H6	2.6884	3.5440	2.1102	3.0778	1.0821		1.8525
H7	3.4017	4.5175	2.0985	2.4434	1.0819	1.8525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.697	C1	C3	C5	123.022
N2	C1	C3	178.655	C3	C5	H6	121.687
C3	C5	H7	120.565	H4	C3	C5	121.281
H6	C5	H7	117.747

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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	-0.019
2	N	-0.094
3	C	-0.097
4	H	0.148
5	C	-0.201
6	H	0.133
7	H	0.131

	x	y	z	Total
	1.992	3.421	0.000	3.959
CHELPG
AIM
ESP

<r²>	77.816
(<r²>)^1/2	8.821

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)