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	hartrees
Energy at 0K	-169.823373
Energy at 298.15K	-169.825964
HF Energy	-169.823373
Nuclear repulsion energy	91.137771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3091	2.42
2	A'	3353	3046	1.21
3	A'	3309	3007	1.21
4	A'	2595	2358	27.47
5	A'	1825	1658	0.08
6	A'	1561	1418	10.12
7	A'	1427	1297	1.49
8	A'	1197	1087	4.18
9	A'	922	838	3.30
10	A'	636	578	0.08
11	A'	266	242	3.64
12	A"	1130	1027	29.10
13	A"	1095	995	42.47
14	A"	782	711	15.54
15	A"	391	356	0.32

Atom	x (Å)	y (Å)
C1	-0.579	-0.541
N2	-1.048	-1.568
C3	0.000	0.777
H4	-0.699	1.591
C5	1.301	0.974
H6	2.000	0.158
H7	1.702	1.970

	C1	N2	C3	H4	C5	H6	H7
C1		1.1283	1.4400	2.1360	2.4152	2.6722	3.3929
N2	1.1283		2.5683	3.1784	3.4610	3.5021	4.4807
C3	1.4400	2.5683		1.0734	1.3161	2.0931	2.0785
H4	2.1360	3.1784	1.0734		2.0936	3.0557	2.4310
C5	2.4152	3.4610	1.3161	2.0936		1.0738	1.0735
H6	2.6722	3.5021	2.0931	3.0557	1.0738		1.8359
H7	3.3929	4.4807	2.0785	2.4310	1.0735	1.8359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.620	C1	C3	C5	122.339
N2	C1	C3	179.217	C3	C5	H6	121.949
C3	C5	H7	120.537	H4	C3	C5	122.041
H6	C5	H7	117.513

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: HF/TZVP

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	0.059
2	N	-0.126
3	C	-0.169
4	H	0.164
5	C	-0.200
6	H	0.145
7	H	0.128

	x	y	z	Total
	2.211	3.678	0.000	4.292
CHELPG
AIM
ESP

	x	y	z
x	6.758	1.904	0.000
y	1.904	6.232	0.000
z	0.000	0.000	3.199

<r²>	77.373
(<r²>)^1/2	8.796

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)