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	hartrees
Energy at 0K	-177.850615
Energy at 298.15K
HF Energy	-177.850615
Nuclear repulsion energy	67.082550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3276	3276	1.69	41.02	0.69	0.82
2	A'	3216	3216	4.86	108.25	0.24	0.39
3	A'	3172	3172	0.86	79.09	0.10	0.18
4	A'	1706	1706	107.57	45.29	0.03	0.05
5	A'	1398	1398	4.52	5.82	0.27	0.42
6	A'	1322	1322	1.06	16.22	0.36	0.53
7	A'	1147	1147	99.55	2.03	0.23	0.37
8	A'	924	924	50.43	5.15	0.29	0.45
9	A'	480	480	3.92	1.50	0.55	0.71
10	A"	966	966	26.74	1.39	0.75	0.86
11	A"	923	923	56.63	3.14	0.75	0.86
12	A"	725	725	4.62	0.68	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.439
C2	1.193	-0.141
F3	-1.150	-0.284
H4	-0.198	1.509
H5	1.305	-1.224
H6	2.084	0.483

	C1	C2	F3	H4	H5	H6
C1		1.3266	1.3579	1.0889	2.1136	2.0840
C2	1.3266		2.3473	2.1587	1.0880	1.0873
F3	1.3579	2.3473		2.0299	2.6292	3.3230
H4	1.0889	2.1587	2.0299		3.1192	2.5020
H5	2.1136	1.0880	2.6292	3.1192		1.8752
H6	2.0840	1.0873	3.3230	2.5020	1.8752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.855	C1	C2	H6	119.058
C2	C1	F3	121.945	C2	C1	H4	126.406
F3	C1	H4	111.650	H5	C2	H6	119.087

All results from a given calculation for CH₂CHF (Ethene, fluoro-)

using model chemistry: B3LYP/daug-cc-pVDZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	2.164
2	C	0.848
3	F	-0.671
4	H	-0.730
5	H	-0.635
6	H	-0.976

	x	y	z	Total
	1.227	0.805	0.000	1.467
CHELPG
AIM
ESP

	x	y	z
x	5.320	-0.447	0.000
y	-0.447	4.138	0.000
z	0.000	0.000	3.344

<r²>	43.562
(<r²>)^1/2	6.600

All results from a given calculation for CH2CHF (Ethene, fluoro-)

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHF (Ethene, fluoro-)