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	hartrees
Energy at 0K	-177.915043
Energy at 298.15K
HF Energy	-177.915043
Nuclear repulsion energy	67.585529

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'	3257	3155	1.55	39.84	0.68	0.81
2	A'	3197	3097	5.29	113.28	0.23	0.37
3	A'	3163	3064	1.06	68.23	0.10	0.19
4	A'	1706	1653	110.44	42.72	0.03	0.05
5	A'	1416	1372	5.04	5.18	0.24	0.39
6	A'	1337	1295	1.86	17.53	0.35	0.51
7	A'	1165	1129	100.66	1.99	0.22	0.36
8	A'	938	909	49.25	5.01	0.29	0.45
9	A'	489	473	3.95	1.46	0.54	0.70
10	A"	968	938	29.49	1.29	0.75	0.86
11	A"	901	873	52.53	3.68	0.75	0.86
12	A"	731	708	4.80	0.48	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.434
C2	1.185	-0.141
F3	-1.143	-0.280
H4	-0.192	1.497
H5	1.295	-1.215
H6	2.070	0.477

	C1	C2	F3	H4	H5	H6
C1		1.3169	1.3471	1.0809	2.0964	2.0701
C2	1.3169		2.3319	2.1401	1.0797	1.0785
F3	1.3471	2.3319		2.0154	2.6111	3.3001
H4	1.0809	2.1401	2.0154		3.0932	2.4816
H5	2.0964	1.0797	2.6111	3.0932		1.8599
H6	2.0701	1.0785	3.3001	2.4816	1.8599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.720	C1	C2	H6	119.245
C2	C1	F3	122.159	C2	C1	H4	126.101
F3	C1	H4	111.740	H5	C2	H6	119.035

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.107
2	C	-0.887
3	F	-0.563
4	H	0.549
5	H	0.448
6	H	0.346

	x	y	z	Total
	1.174	0.786	0.000	1.413
CHELPG
AIM
ESP

	x	y	z
x	5.212	-0.445	0.000
y	-0.445	4.067	0.000
z	0.000	0.000	3.313

<r²>	43.058
(<r²>)^1/2	6.562

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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