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	hartrees
Energy at 0K	-170.836244
Energy at 298.15K	-170.838621
Nuclear repulsion energy	89.916554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3143	2.46
2	A'	3190	3065	1.24
3	A'	3175	3051	0.54
4	A'	2349	2257	7.11
5	A'	1693	1627	0.51
6	A'	1454	1397	5.58
7	A'	1323	1272	0.36
8	A'	1113	1069	3.42
9	A'	889	854	1.29
10	A'	577	554	0.03
11	A'	237	228	2.85
12	A"	1008	968	19.91
13	A"	982	944	30.20
14	A"	713	685	10.86
15	A"	356	342	0.73

Atom	x (Å)	y (Å)
C1	-0.579	-0.534
N2	-1.072	-1.588
C3	0.000	0.774
H4	-0.704	1.603
C5	1.321	0.986
H6	2.032	0.166
H7	1.719	1.995

	C1	N2	C3	H4	C5	H6	H7
C1		1.1635	1.4311	2.1408	2.4334	2.7028	3.4174
N2	1.1635		2.5944	3.2123	3.5146	3.5649	4.5419
C3	1.4311	2.5944		1.0870	1.3380	2.1207	2.1084
H4	2.1408	3.2123	1.0870		2.1168	3.0897	2.4546
C5	2.4334	3.5146	1.3380	2.1168		1.0848	1.0846
H6	2.7028	3.5649	2.1207	3.0897	1.0848		1.8551
H7	3.4174	4.5419	2.1084	2.4546	1.0846	1.8551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.794	C1	C3	C5	122.955
N2	C1	C3	178.803	C3	C5	H6	121.819
C3	C5	H7	120.634	H4	C3	C5	121.251
H6	C5	H7	117.547

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: B3LYP/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
1	C	0.305
2	N	-0.461
3	C	-0.067
4	H	0.146
5	C	-0.191
6	H	0.137
7	H	0.130

	x	y	z	Total
	1.952	3.350	0.000	3.877
CHELPG
AIM
ESP

	x	y	z
x	6.334	2.021	-0.000
y	2.021	6.363	0.001
z	-0.000	0.001	2.197

<r²>	78.362
(<r²>)^1/2	8.852

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)