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	hartrees
Energy at 0K	-177.694210
Energy at 298.15K
HF Energy	-177.694210
Nuclear repulsion energy	67.674779

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'	3287	3156	1.96	42.68	0.71	0.83
2	A'	3215	3088	9.24	123.62	0.26	0.41
3	A'	3184	3058	1.37	52.61	0.18	0.31
4	A'	1736	1667	110.13	21.39	0.07	0.14
5	A'	1408	1352	4.77	2.92	0.54	0.70
6	A'	1332	1279	2.27	15.73	0.56	0.72
7	A'	1185	1138	110.31	1.74	0.18	0.31
8	A'	946	908	34.52	4.27	0.40	0.57
9	A'	485	466	4.09	1.84	0.67	0.80
10	A"	978	939	32.06	1.21	0.75	0.86
11	A"	887	852	59.95	2.08	0.75	0.86
12	A"	739	710	2.29	4.25	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.431
C2	1.184	-0.150
F3	-1.142	-0.269
H4	-0.179	1.501
H5	1.280	-1.228
H6	2.076	0.462

	C1	C2	F3	H4	H5	H6
C1		1.3186	1.3393	1.0848	2.0956	2.0762
C2	1.3186		2.3294	2.1403	1.0828	1.0816
F3	1.3393	2.3294		2.0146	2.6059	3.3002
H4	1.0848	2.1403	2.0146		3.0945	2.4824
H5	2.0956	1.0828	2.6059	3.0945		1.8682
H6	2.0762	1.0816	3.3002	2.4824	1.8682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.220	C1	C2	H6	119.436
C2	C1	F3	122.415	C2	C1	H4	125.597
F3	C1	H4	111.988	H5	C2	H6	119.344

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

using model chemistry: HSEh1PBE/6-311G**

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	0.124
2	C	-0.307
3	F	-0.211
4	H	0.118
5	H	0.142
6	H	0.135

	x	y	z	Total
	1.078	0.833	0.000	1.362
CHELPG
AIM
ESP

	x	y	z
x	4.541	-0.561	0.000
y	-0.561	3.360	0.000
z	0.000	0.000	1.908

<r²>	42.746
(<r²>)^1/2	6.538

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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