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	hartrees
Energy at 0K	-170.635522
Energy at 298.15K	-170.637904
Nuclear repulsion energy	90.090058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3142	1.83
2	A'	3224	3066	0.98
3	A'	3208	3051	0.54
4	A'	2380	2263	9.07
5	A'	1716	1632	0.41
6	A'	1462	1390	6.98
7	A'	1332	1266	0.28
8	A'	1121	1066	4.05
9	A'	900	856	0.88
10	A'	582	553	0.05
11	A'	238	226	2.71
12	A"	1014	964	23.37
13	A"	988	939	36.21
14	A"	718	683	12.92
15	A"	358	341	0.51

Atom	x (Å)	y (Å)
C1	-0.580	-0.530
N2	-1.070	-1.583
C3	0.000	0.774
H4	-0.700	1.606
C5	1.320	0.978
H6	2.025	0.153
H7	1.724	1.985

	C1	N2	C3	H4	C5	H6	H7
C1		1.1616	1.4271	2.1393	2.4253	2.6930	3.4105
N2	1.1616		2.5886	3.2102	3.5031	3.5492	4.5319
C3	1.4271	2.5886		1.0872	1.3357	2.1184	2.1068
H4	2.1393	3.2102	1.0872		2.1154	3.0884	2.4536
C5	2.4253	3.5031	1.3357	2.1154		1.0853	1.0850
H6	2.6930	3.5492	2.1184	3.0884	1.0853		1.8564
H7	3.4105	4.5319	2.1068	2.4536	1.0850	1.8564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.958	C1	C3	C5	122.736
N2	C1	C3	178.963	C3	C5	H6	121.758
C3	C5	H7	120.644	H4	C3	C5	121.306
H6	C5	H7	117.598

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: HSEh1PBE/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	0.317
2	N	-0.465
3	C	-0.145
4	H	0.222
5	C	-0.336
6	H	0.209
7	H	0.199

	x	y	z	Total
	1.986	3.382	0.000	3.922
CHELPG
AIM
ESP

	x	y	z
x	6.281	2.007	0.000
y	2.007	6.291	0.000
z	0.000	0.000	2.169

<r²>	77.980
(<r²>)^1/2	8.831

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)