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	hartrees
Energy at 0K	-170.746075
Energy at 298.15K	-170.748691
HF Energy	-170.842973
Nuclear repulsion energy	90.188306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3146	1.53
2	A'	3181	3070	1.03
3	A'	3167	3056	0.35
4	A'	2344	2262	7.06
5	A'	1681	1622	0.55
6	A'	1447	1396	6.23
7	A'	1320	1274	0.33
8	A'	1108	1069	2.82
9	A'	883	852	1.43
10	A'	581	561	0.12
11	A'	240	232	3.26
12	A"	1015	979	17.11
13	A"	989	955	26.15
14	A"	722	697	9.40
15	A"	363	350	0.79

Atom	x (Å)	y (Å)
C1	-0.577	-0.535
N2	-1.068	-1.584
C3	0.000	0.770
H4	-0.706	1.595
C5	1.317	0.986
H6	2.029	0.170
H7	1.713	1.995

	C1	N2	C3	H4	C5	H6	H7
C1		1.1581	1.4261	2.1335	2.4286	2.7000	3.4119
N2	1.1581		2.5841	3.1991	3.5055	3.5590	4.5317
C3	1.4261	2.5841		1.0860	1.3343	2.1162	2.1059
H4	2.1335	3.1991	1.0860		2.1120	3.0842	2.4513
C5	2.4286	3.5055	1.3343	2.1120		1.0838	1.0837
H6	2.7000	3.5590	2.1162	3.0842	1.0838		1.8523
H7	3.4119	4.5317	2.1059	2.4513	1.0837	1.8523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.400	C1	C3	C5	122.775
N2	C1	C3	177.943	C3	C5	H6	121.912
C3	C5	H7	120.836	H4	C3	C5	121.825
H6	C5	H7	117.252

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: G4

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	0.265
2	N	-0.315
3	C	-0.111
4	H	0.145
5	C	-0.273
6	H	0.146
7	H	0.143

	x	y	z	Total
	1.928	3.348	0.000	3.863
CHELPG
AIM
ESP

<r²>	78.011
(<r²>)^1/2	8.832

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: G4

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)