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	hartrees
Energy at 0K	-170.831551
Energy at 298.15K	-170.833920
Nuclear repulsion energy	89.895479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3144	3.07
2	A'	3196	3069	1.56
3	A'	3184	3058	0.81
4	A'	2349	2256	7.38
5	A'	1697	1630	0.49
6	A'	1463	1405	5.37
7	A'	1332	1279	0.38
8	A'	1119	1075	3.47
9	A'	890	854	1.27
10	A'	578	555	0.03
11	A'	238	228	2.84
12	A"	1009	969	21.63
13	A"	981	942	30.23
14	A"	713	685	11.26
15	A"	356	342	0.71

Atom	x (Å)	y (Å)
C1	-0.580	-0.534
N2	-1.072	-1.588
C3	0.000	0.775
H4	-0.703	1.604
C5	1.322	0.985
H6	2.033	0.165
H7	1.722	1.994

	C1	N2	C3	H4	C5	H6	H7
C1		1.1635	1.4312	2.1419	2.4338	2.7047	3.4187
N2	1.1635		2.5946	3.2137	3.5147	3.5662	4.5430
C3	1.4312	2.5946		1.0875	1.3385	2.1226	2.1099
H4	2.1419	3.2137	1.0875		2.1174	3.0916	2.4559
C5	2.4338	3.5147	1.3385	2.1174		1.0855	1.0853
H6	2.7047	3.5662	2.1226	3.0916	1.0855		1.8553
H7	3.4187	4.5430	2.1099	2.4559	1.0853	1.8553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.839	C1	C3	C5	122.935
N2	C1	C3	178.829	C3	C5	H6	121.893
C3	C5	H7	120.666	H4	C3	C5	121.225
H6	C5	H7	117.441

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	CHELPG	AIM	ESP
1	C	0.315	0.410	0.968	0.405
2	N	-0.460	-0.454	-1.230	-0.442
3	C	-0.109	-0.181	0.053	-0.219
4	H	0.189	0.149	0.087	0.176
5	C	-0.288	-0.212	-0.027	-0.258
6	H	0.181	0.147	0.078	0.173
7	H	0.172	0.142	0.070	0.164

	x	y	Total
	1.955	3.355	3.883
CHELPG	1.952	3.355	3.882
AIM	-1.006	-1.972	2.214
ESP	1.966	3.365	3.897

	x	y	z
x	6.302	2.026	0.000
y	2.026	6.326	0.000
z	0.000	0.000	2.157

<r²>	78.388
(<r²>)^1/2	8.854

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)