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	hartrees
Energy at 0K	-177.615260
Energy at 298.15K
HF Energy	-177.615260
Nuclear repulsion energy	66.957029

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'	3222	3169	3.70	44.86	0.73	0.84
2	A'	3138	3086	7.54	151.43	0.17	0.29
3	A'	3121	3070	9.54	18.43	0.68	0.81
4	A'	1689	1661	94.82	11.14	0.08	0.15
5	A'	1392	1369	4.56	2.92	0.58	0.73
6	A'	1308	1287	1.87	17.93	0.59	0.74
7	A'	1163	1144	86.23	3.01	0.12	0.22
8	A'	923	908	24.45	5.12	0.42	0.59
9	A'	469	461	3.10	1.50	0.66	0.80
10	A"	938	922	28.01	0.37	0.75	0.86
11	A"	813	799	50.03	0.71	0.75	0.86
12	A"	712	700	0.95	9.11	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.433
C2	1.198	-0.155
F3	-1.157	-0.267
H4	-0.176	1.515
H5	1.302	-1.243
H6	2.099	0.461

	C1	C2	F3	H4	H5	H6
C1		1.3344	1.3519	1.0959	2.1222	2.0991
C2	1.3344		2.3573	2.1624	1.0925	1.0915
F3	1.3519	2.3573		2.0332	2.6458	3.3361
H4	1.0959	2.1624	2.0332		3.1287	2.5075
H5	2.1222	1.0925	2.6458	3.1287		1.8804
H6	2.0991	1.0915	3.3361	2.5075	1.8804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.643	C1	C2	H6	119.500
C2	C1	F3	122.691	C2	C1	H4	125.409
F3	C1	H4	111.900	H5	C2	H6	118.857

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

using model chemistry: PBEPBEultrafine/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
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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	0.156
2	C	-0.400
3	F	-0.233
4	H	0.145
5	H	0.169
6	H	0.164

	x	y	z	Total
	0.850	0.692	0.000	1.096
CHELPG
AIM
ESP

	x	y	z
x	4.495	-0.486	0.000
y	-0.486	3.349	0.000
z	0.000	0.000	1.493

<r²>	43.302
(<r²>)^1/2	6.580

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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