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	hartrees
Energy at 0K	-169.834404
Energy at 298.15K	-169.836991
HF Energy	-169.834404
Nuclear repulsion energy	91.172426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3079	2.06
2	A'	3348	3034	1.14
3	A'	3305	2996	1.44
4	A'	2582	2340	27.82
5	A'	1823	1652	0.11
6	A'	1560	1414	10.54
7	A'	1425	1291	1.78
8	A'	1194	1082	3.15
9	A'	923	836	3.62
10	A'	633	574	0.26
11	A'	265	240	4.27
12	A"	1131	1026	21.36
13	A"	1100	997	43.72
14	A"	781	708	16.01
15	A"	394	357	0.47

Atom	x (Å)	y (Å)
C1	-0.564	-0.551
N2	-1.056	-1.565
C3	0.000	0.774
H4	-0.706	1.581
C5	1.298	0.982
H6	2.001	0.171
H7	1.690	1.980

	C1	N2	C3	H4	C5	H6	H7
C1		1.1275	1.4397	2.1364	2.4118	2.6648	3.3890
N2	1.1275		2.5665	3.1654	3.4687	3.5164	4.4845
C3	1.4397	2.5665		1.0719	1.3150	2.0899	2.0765
H4	2.1364	3.1654	1.0719		2.0917	3.0516	2.4289
C5	2.4118	3.4687	1.3150	2.0917		1.0724	1.0722
H6	2.6648	3.5164	2.0899	3.0516	1.0724		1.8347
H7	3.3890	4.4845	2.0765	2.4289	1.0722	1.8347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.782	C1	C3	C5	122.149
N2	C1	C3	177.149	C3	C5	H6	121.845
C3	C5	H7	120.534	H4	C3	C5	122.069
H6	C5	H7	117.621

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: HF/Def2TZVPP

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	-0.088
2	N	-0.127
3	C	0.001
4	H	0.103
5	C	-0.076
6	H	0.093
7	H	0.095

	x	y	z	Total
	2.212	3.703	0.000	4.313
CHELPG
AIM
ESP

	x	y	z
x	6.881	1.828	0.000
y	1.828	6.404	0.000
z	0.000	0.000	3.583

<r²>	77.282
(<r²>)^1/2	8.791

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)