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	hartrees
Energy at 0K	-170.900161
Energy at 298.15K	-170.902540
HF Energy	-170.900161
Nuclear repulsion energy	90.247693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3141	2.07
2	A'	3167	3066	1.02
3	A'	3151	3051	0.86
4	A'	2309	2236	6.60
5	A'	1671	1618	1.24
6	A'	1454	1408	6.24
7	A'	1322	1280	0.26
8	A'	1109	1074	2.37
9	A'	881	853	1.41
10	A'	575	557	0.04
11	A'	233	226	2.68
12	A"	1011	979	20.22
13	A"	991	959	34.66
14	A"	712	690	10.00
15	A"	348	337	0.21

Atom	x (Å)	y (Å)
C1	-0.570	-0.540
N2	-1.072	-1.579
C3	0.000	0.772
H4	-0.711	1.590
C5	1.316	0.985
H6	2.027	0.168
H7	1.713	1.992

	C1	N2	C3	H4	C5	H6	H7
C1		1.1549	1.4305	2.1343	2.4252	2.6917	3.4090
N2	1.1549		2.5849	3.1901	3.5043	3.5580	4.5291
C3	1.4305	2.5849		1.0837	1.3332	2.1150	2.1028
H4	2.1343	3.1901	1.0837		2.1159	3.0852	2.4574
C5	2.4252	3.5043	1.3332	2.1159		1.0824	1.0826
H6	2.6917	3.5580	2.1150	3.0852	1.0824		1.8504
H7	3.4090	4.5291	2.1028	2.4574	1.0826	1.8504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.499	C1	C3	C5	122.644
N2	C1	C3	177.707	C3	C5	H6	121.877
C3	C5	H7	120.667	H4	C3	C5	121.857
H6	C5	H7	117.456

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: TPSSh/cc-pVTZ

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	-0.015
2	N	-0.100
3	C	-0.090
4	H	0.137
5	C	-0.168
6	H	0.119
7	H	0.117

	x	y	z	Total
	1.975	3.390	0.000	3.924
CHELPG
AIM
ESP

	x	y	z
x	6.959	2.045	0.000
y	2.045	6.939	0.000
z	0.000	0.000	3.313

<r²>	78.117
(<r²>)^1/2	8.838

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)