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	hartrees
Energy at 0K	-27.846578
Energy at 298.15K	-27.849118
Nuclear repulsion energy	45.853437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3461	3108	12.00
2	A'	3420	3071	3.10
3	A'	3363	3020	7.86
4	A'	2598	2333	40.37
5	A'	1839	1651	0.04
6	A'	1550	1392	7.21
7	A'	1411	1267	1.86
8	A'	1178	1058	5.35
9	A'	929	834	4.02
10	A'	615	553	0.01
11	A'	257	231	3.17
12	A"	1117	1003	58.48
13	A"	1094	982	16.96
14	A"	772	694	15.59
15	A"	394	354	0.03

Atom	x (Å)	y (Å)
C1	-0.654	-0.544
N2	-1.178	-1.571
C3	0.000	0.765
H4	-0.652	1.624
C5	1.341	0.873
H6	1.982	0.004
H7	1.810	1.848

	C1	N2	C3	H4	C5	H6	H7
C1		1.1528	1.4633	2.1683	2.4470	2.6926	3.4332
N2	1.1528		2.6161	3.2381	3.5097	3.5309	4.5397
C3	1.4633	2.6161		1.0783	1.3457	2.1238	2.1084
H4	2.1683	3.2381	1.0783		2.1301	3.0928	2.4712
C5	2.4470	3.5097	1.3457	2.1301		1.0800	1.0813
H6	2.6926	3.5309	2.1238	3.0928	1.0800		1.8519
H7	3.4332	4.5397	2.1084	2.4712	1.0813	1.8519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.281	C1	C3	C5	121.120
N2	C1	C3	179.489	C3	C5	H6	121.835
C3	C5	H7	120.231	H4	C3	C5	122.599
H6	C5	H7	117.934

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: HF/CEP-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	-0.623
2	N	0.337
3	C	-0.011
4	H	0.287
5	C	-0.420
6	H	0.241
7	H	0.189

	x	y	z	Total
	2.454	3.611	0.000	4.366
CHELPG
AIM
ESP

	x	y	z
x	6.913	1.863	0.000
y	1.863	5.688	0.000
z	0.000	0.000	2.655

<r²>	63.773
(<r²>)^1/2	7.986

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)