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	hartrees
Energy at 0K	-170.759180
Energy at 298.15K	-170.761549
Nuclear repulsion energy	89.968989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3145	2.05
2	A'	3207	3068	1.16
3	A'	3193	3054	0.78
4	A'	2358	2256	9.16
5	A'	1704	1630	0.49
6	A'	1459	1396	6.58
7	A'	1328	1271	0.20
8	A'	1117	1069	3.79
9	A'	895	856	0.80
10	A'	578	553	0.04
11	A'	237	227	2.66
12	A"	1008	965	23.83
13	A"	981	939	35.68
14	A"	714	683	12.58
15	A"	355	340	0.50

Atom	x (Å)	y (Å)
C1	-0.579	-0.532
N2	-1.072	-1.586
C3	0.000	0.774
H4	-0.702	1.605
C5	1.321	0.982
H6	2.030	0.160
H7	1.723	1.991

	C1	N2	C3	H4	C5	H6	H7
C1		1.1635	1.4285	2.1401	2.4295	2.6996	3.4147
N2	1.1635		2.5919	3.2118	3.5101	3.5598	4.5387
C3	1.4285	2.5919		1.0878	1.3375	2.1214	2.1088
H4	2.1401	3.2118	1.0878		2.1174	3.0914	2.4555
C5	2.4295	3.5101	1.3375	2.1174		1.0858	1.0856
H6	2.6996	3.5598	2.1214	3.0914	1.0858		1.8566
H7	3.4147	4.5387	2.1088	2.4555	1.0856	1.8566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.869	C1	C3	C5	122.848
N2	C1	C3	178.846	C3	C5	H6	121.844
C3	C5	H7	120.627	H4	C3	C5	121.282
H6	C5	H7	117.529

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: B3PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	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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Number	Element	Mulliken	ESP
1	C	0.328	0.403
2	N	-0.475	-0.439
3	C	-0.142	-0.231
4	H	0.219	0.186
5	C	-0.335	-0.280
6	H	0.207	0.186
7	H	0.197	0.175

	x	y	z	Total
	1.982	3.380	0.000	3.919
CHELPG
AIM
ESP	1.992	3.385	0.000	3.927

<r²>	78.159
(<r²>)^1/2	8.841

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)