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	hartrees
Energy at 0K	-170.676689
Energy at 298.15K	-170.678998
Nuclear repulsion energy	89.837478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3159	0.95
2	A'	3095	3075	0.73
3	A'	3086	3066	0.27
4	A'	2242	2228	5.14
5	A'	1623	1612	1.79
6	A'	1399	1390	6.75
7	A'	1274	1266	0.13
8	A'	1075	1068	2.30
9	A'	867	862	0.96
10	A'	563	559	0.03
11	A'	227	226	2.72
12	A"	971	965	15.92
13	A"	946	940	37.68
14	A"	690	686	10.30
15	A"	336	334	0.15

Atom	x (Å)	y (Å)
C1	-0.577	-0.534
N2	-1.075	-1.588
C3	0.000	0.769
H4	-0.709	1.600
C5	1.323	0.989
H6	2.039	0.167
H7	1.716	2.004

	C1	N2	C3	H4	C5	H6	H7
C1		1.1662	1.4250	2.1380	2.4343	2.7077	3.4201
N2	1.1662		2.5910	3.2091	3.5198	3.5743	4.5490
C3	1.4250	2.5910		1.0924	1.3411	2.1260	2.1140
H4	2.1380	3.2091	1.0924		2.1225	3.0995	2.4586
C5	2.4343	3.5198	1.3411	2.1225		1.0896	1.0892
H6	2.7077	3.5743	2.1260	3.0995	1.0896		1.8656
H7	3.4201	4.5490	2.1140	2.4586	1.0892	1.8656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.637	C1	C3	C5	123.269
N2	C1	C3	178.573	C3	C5	H6	121.666
C3	C5	H7	120.530	H4	C3	C5	121.094
H6	C5	H7	117.805

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: PBEPBE/aug-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	0.388
2	N	-0.513
3	C	-0.048
4	H	0.341
5	C	-0.764
6	H	0.241
7	H	0.356

	x	y	z	Total
	1.969	3.397	0.000	3.926
CHELPG
AIM
ESP

	x	y	z
x	7.626	2.149	0.000
y	2.149	7.765	0.000
z	0.000	0.000	4.378

<r²>	78.919
(<r²>)^1/2	8.884

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)