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	hartrees
Energy at 0K	-169.200989
Energy at 298.15K	-169.203474
HF Energy	-168.813011
Nuclear repulsion energy	89.033660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3133	4.08
2	A'	3212	3065	0.96
3	A'	3189	3044	0.61
4	A'	2138	2041	6.61
5	A'	1666	1590	4.13
6	A'	1519	1450	2.19
7	A'	1380	1318	0.06
8	A'	1162	1109	3.65
9	A'	863	824	0.66
10	A'	612	584	0.12
11	A'	261	249	1.49
12	A"	1033	986	30.23
13	A"	986	941	42.11
14	A"	750	716	8.67
15	A"	379	362	0.10

Atom	x (Å)	y (Å)
C1	-0.591	-0.528
N2	-1.074	-1.615
C3	0.000	0.785
H4	-0.693	1.622
C5	1.330	0.995
H6	2.042	0.176
H7	1.732	2.002

	C1	N2	C3	H4	C5	H6	H7
C1		1.1896	1.4398	2.1525	2.4510	2.7249	3.4346
N2	1.1896		2.6293	3.2595	3.5481	3.5935	4.5778
C3	1.4398	2.6293		1.0866	1.3461	2.1308	2.1168
H4	2.1525	3.2595	1.0866		2.1175	3.0935	2.4541
C5	2.4510	3.5481	1.3461	2.1175		1.0855	1.0847
H6	2.7249	3.5935	2.1308	3.0935	1.0855		1.8529
H7	3.4346	4.5778	2.1168	2.4541	1.0847	1.8529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.166	C1	C3	C5	123.194
N2	C1	C3	179.734	C3	C5	H6	122.024
C3	C5	H7	120.727	H4	C3	C5	120.639
H6	C5	H7	117.249

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: MP2/3-21G

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	ESP
1	C	0.248	0.477
2	N	-0.411	-0.434
3	C	-0.184	-0.327
4	H	0.244	0.199
5	C	-0.319	-0.257
6	H	0.213	0.172
7	H	0.209	0.169

	x	y	z	Total
	1.691	3.028	0.000	3.468
CHELPG
AIM
ESP	1.678	3.019	0.000	3.454

	x	y	z
x	5.316	1.504	0.000
y	1.504	5.413	0.000
z	0.000	0.000	1.609

<r²>	80.061
(<r²>)^1/2	8.948

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)