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	hartrees
Energy at 0K	-177.849795
Energy at 298.15K
HF Energy	-177.849795
Nuclear repulsion energy	67.058281

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'	3275	3178	1.67	40.53	0.69	0.82
2	A'	3216	3121	4.82	111.15	0.24	0.38
3	A'	3172	3078	0.91	76.30	0.10	0.19
4	A'	1707	1656	107.05	43.25	0.04	0.07
5	A'	1395	1354	4.27	5.61	0.31	0.47
6	A'	1321	1282	1.29	15.90	0.39	0.56
7	A'	1147	1113	99.67	2.08	0.24	0.39
8	A'	923	896	49.92	5.20	0.31	0.48
9	A'	479	465	4.05	1.58	0.56	0.72
10	A"	949	921	39.27	0.93	0.75	0.86
11	A"	903	877	45.17	3.95	0.75	0.86
12	A"	722	700	4.29	0.59	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	-0.199	1.510
H5	1.306	-1.224
H6	2.084	0.484

	C1	C2	F3	H4	H5	H6
C1		1.3268	1.3584	1.0898	2.1143	2.0846
C2	1.3268		2.3480	2.1600	1.0888	1.0880
F3	1.3584	2.3480		2.0307	2.6300	3.3242
H4	1.0898	2.1600	2.0307		3.1211	2.5033
H5	2.1143	1.0888	2.6300	3.1211		1.8766
H6	2.0846	1.0880	3.3242	2.5033	1.8766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.853	C1	C2	H6	119.036
C2	C1	F3	121.946	C2	C1	H4	126.437
F3	C1	H4	111.617	H5	C2	H6	119.111

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

using model chemistry: B3LYPultrafine/aug-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
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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	1.057
2	C	0.675
3	F	-0.421
4	H	-0.416
5	H	-0.454
6	H	-0.441

	x	y	z	Total
	1.226	0.811	0.000	1.470
CHELPG
AIM
ESP

	x	y	z
x	5.272	-0.463	0.000
y	-0.463	4.060	0.000
z	0.000	0.000	3.242

<r²>	43.589
(<r²>)^1/2	6.602

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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