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	hartrees
Energy at 0K	-177.565663
Energy at 298.15K
HF Energy	-177.462529
Nuclear repulsion energy	66.209305

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'	3319	3319	5.31	36.85	0.67	0.80
2	A'	3278	3278	7.45	105.93	0.29	0.44
3	A'	3219	3219	0.18	64.73	0.14	0.24
4	A'	1722	1722	67.09	10.45	0.09	0.16
5	A'	1468	1468	2.97	7.07	0.49	0.66
6	A'	1363	1363	0.20	15.83	0.58	0.74
7	A'	1156	1156	57.41	2.91	0.37	0.54
8	A'	925	925	39.00	5.68	0.35	0.52
9	A'	473	473	4.82	2.32	0.67	0.80
10	A"	986	986	46.97	0.65	0.75	0.86
11	A"	933	933	53.98	1.47	0.75	0.86
12	A"	720	720	0.49	9.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.452
C2	1.210	-0.101
F3	-1.162	-0.330
H4	-0.236	1.508
H5	1.344	-1.175
H6	2.091	0.528

	C1	C2	F3	H4	H5	H6
C1		1.3299	1.4007	1.0813	2.1104	2.0921
C2	1.3299		2.3824	2.1624	1.0824	1.0823
F3	1.4007	2.3824		2.0576	2.6446	3.3638
H4	1.0813	2.1624	2.0576		3.1131	2.5247
H5	2.1104	1.0824	2.6446	3.1131		1.8588
H6	2.0921	1.0823	3.3638	2.5247	1.8588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.719	C1	C2	H6	119.943
C2	C1	F3	121.476	C2	C1	H4	127.177
F3	C1	H4	111.347	H5	C2	H6	118.338

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

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	0.201
2	C	-0.331
3	F	-0.343
4	H	0.157
5	H	0.163
6	H	0.152

	x	y	z	Total
	1.568	1.062	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	4.389	-0.410	-0.000
y	-0.410	3.065	0.000
z	-0.000	0.000	1.183

<r²>	44.150
(<r²>)^1/2	6.645

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

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