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	hartrees
Energy at 0K	-177.819637
Energy at 298.15K
HF Energy	-177.819637
Nuclear repulsion energy	67.352405

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'	3285	3147	4.74	42.89	0.72	0.83
2	A'	3215	3080	12.15	125.82	0.23	0.37
3	A'	3191	3057	2.51	38.98	0.18	0.31
4	A'	1741	1668	94.45	13.09	0.09	0.16
5	A'	1441	1380	5.16	3.32	0.55	0.71
6	A'	1350	1294	1.56	18.83	0.57	0.73
7	A'	1192	1142	90.22	2.52	0.13	0.23
8	A'	953	913	31.82	4.98	0.40	0.57
9	A'	485	465	3.83	1.52	0.67	0.80
10	A"	978	937	25.26	0.58	0.75	0.86
11	A"	871	835	49.92	1.07	0.75	0.86
12	A"	734	703	0.60	9.15	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.432
C2	1.191	-0.149
F3	-1.149	-0.270
H4	-0.180	1.504
H5	1.294	-1.229
H6	2.085	0.462

	C1	C2	F3	H4	H5	H6
C1		1.3250	1.3468	1.0867	2.1059	2.0853
C2	1.3250		2.3430	2.1473	1.0847	1.0838
F3	1.3468	2.3430		2.0214	2.6250	3.3163
H4	1.0867	2.1473	2.0214		3.1051	2.4928
H5	2.1059	1.0847	2.6250	3.1051		1.8674
H6	2.0853	1.0838	3.3163	2.4928	1.8674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.515	C1	C2	H6	119.595
C2	C1	F3	122.549	C2	C1	H4	125.557
F3	C1	H4	111.894	H5	C2	H6	118.889

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

using model chemistry: B3LYPultrafine/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	0.192
2	C	-0.378
3	F	-0.270
4	H	0.140
5	H	0.161
6	H	0.155

	x	y	z	Total
	0.981	0.763	0.000	1.243
CHELPG
AIM
ESP

	x	y	z
x	4.388	-0.512	0.000
y	-0.512	3.259	0.000
z	0.000	0.000	1.460

<r²>	42.913
(<r²>)^1/2	6.551

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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