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	hartrees
Energy at 0K	-177.850878
Energy at 298.15K
HF Energy	-177.850878
Nuclear repulsion energy	67.804557

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'	3288	3288	0.98	38.98	0.69	0.81
2	A'	3219	3219	5.36	116.67	0.21	0.35
3	A'	3187	3187	1.47	60.33	0.10	0.19
4	A'	1729	1729	117.38	44.36	0.03	0.05
5	A'	1414	1414	5.18	4.11	0.28	0.44
6	A'	1338	1338	2.12	16.68	0.35	0.52
7	A'	1187	1187	108.25	2.54	0.16	0.28
8	A'	948	948	38.50	4.72	0.29	0.45
9	A'	488	488	3.79	1.36	0.55	0.71
10	A"	977	977	28.99	1.25	0.75	0.86
11	A"	900	900	54.88	3.46	0.75	0.86
12	A"	738	738	4.91	0.50	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.431
C2	1.181	-0.149
F3	-1.140	-0.270
H4	-0.182	1.497
H5	1.284	-1.224
H6	2.067	0.467

	C1	C2	F3	H4	H5	H6
C1		1.3156	1.3380	1.0818	2.0942	2.0673
C2	1.3156		2.3240	2.1369	1.0800	1.0788
F3	1.3380	2.3240		2.0101	2.6044	3.2903
H4	1.0818	2.1369	2.0101		3.0906	2.4737
H5	2.0942	1.0800	2.6044	3.0906		1.8633
H6	2.0673	1.0788	3.2903	2.4737	1.8633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.589	C1	C2	H6	119.075
C2	C1	F3	122.278	C2	C1	H4	125.811
F3	C1	H4	111.910	H5	C2	H6	119.336

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

using model chemistry: mPW1PW91/daug-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	0.094
2	C	-1.319
3	F	-0.832
4	H	0.867
5	H	0.642
6	H	0.548

	x	y	z	Total
	1.118	0.762	0.000	1.353
CHELPG
AIM
ESP

	x	y	z
x	5.122	-0.453	0.000
y	-0.453	4.018	0.000
z	0.000	0.000	3.262

<r²>	42.734
(<r²>)^1/2	6.537

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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