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	hartrees
Energy at 0K	-177.803550
Energy at 298.15K
HF Energy	-177.803550
Nuclear repulsion energy	66.430222

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'	3195	3195	2.50	44.21	0.71	0.83
2	A'	3133	3133	5.99	120.29	0.24	0.38
3	A'	3094	3094	0.59	84.22	0.10	0.18
4	A'	1638	1638	99.99	41.10	0.02	0.04
5	A'	1359	1359	4.28	6.88	0.25	0.40
6	A'	1284	1284	0.91	15.82	0.37	0.54
7	A'	1095	1095	88.49	1.59	0.32	0.48
8	A'	885	885	56.68	5.65	0.30	0.46
9	A'	465	465	3.64	1.68	0.52	0.69
10	A"	927	927	34.11	0.82	0.75	0.86
11	A"	883	883	46.01	2.95	0.75	0.86
12	A"	697	697	4.86	0.60	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.444
C2	1.205	-0.134
F3	-1.160	-0.296
H4	-0.212	1.519
H5	1.328	-1.222
H6	2.097	0.500

	C1	C2	F3	H4	H5	H6
C1		1.3367	1.3762	1.0957	2.1303	2.0977
C2	1.3367		2.3710	2.1776	1.0945	1.0942
F3	1.3762	2.3710		2.0475	2.6549	3.3531
H4	1.0957	2.1776	2.0475		3.1438	2.5242
H5	2.1303	1.0945	2.6549	3.1438		1.8855
H6	2.0977	1.0942	3.3531	2.5242	1.8855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.066	C1	C2	H6	118.968
C2	C1	F3	121.848	C2	C1	H4	126.799
F3	C1	H4	111.353	H5	C2	H6	118.966

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

using model chemistry: BLYP/daug-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	2.256
2	C	0.972
3	F	-0.585
4	H	-0.837
5	H	-0.731
6	H	-1.075

	x	y	z	Total
	1.213	0.796	0.000	1.451
CHELPG
AIM
ESP

	x	y	z
x	5.586	-0.409	0.000
y	-0.409	4.325	0.000
z	0.000	0.000	3.478

<r²>	44.311
(<r²>)^1/2	6.657

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

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