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	hartrees
Energy at 0K	-177.751606
Energy at 298.15K
HF Energy	-177.751606
Nuclear repulsion energy	66.729395

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'	3227	3227	4.16	43.61	0.71	0.83
2	A'	3157	3157	8.15	127.45	0.22	0.36
3	A'	3122	3122	0.89	72.49	0.11	0.19
4	A'	1661	1661	105.99	40.96	0.03	0.07
5	A'	1367	1367	4.28	5.73	0.29	0.45
6	A'	1296	1296	1.54	15.20	0.39	0.56
7	A'	1118	1118	95.14	2.19	0.26	0.42
8	A'	900	900	51.20	5.42	0.32	0.49
9	A'	471	471	3.73	1.62	0.54	0.70
10	A"	919	919	44.62	0.54	0.75	0.86
11	A"	857	857	37.33	3.79	0.75	0.86
12	A"	703	703	4.81	0.44	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.440
C2	1.200	-0.142
F3	-1.157	-0.285
H4	-0.200	1.516
H5	1.318	-1.228
H6	2.091	0.489

	C1	C2	F3	H4	H5	H6
C1		1.3341	1.3649	1.0942	2.1258	2.0918
C2	1.3341		2.3615	2.1700	1.0921	1.0918
F3	1.3649	2.3615		2.0388	2.6487	3.3388
H4	1.0942	2.1700	2.0388		3.1356	2.5105
H5	2.1258	1.0921	2.6487	3.1356		1.8829
H6	2.0918	1.0918	3.3388	2.5105	1.8829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.062	C1	C2	H6	118.811
C2	C1	F3	122.074	C2	C1	H4	126.389
F3	C1	H4	111.536	H5	C2	H6	119.128

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

using model chemistry: B97D3/aug-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	1.019
2	C	0.547
3	F	-0.420
4	H	-0.363
5	H	-0.397
6	H	-0.386

	x	y	z	Total
	1.160	0.771	0.000	1.393
CHELPG
AIM
ESP

	x	y	z
x	5.411	-0.440	0.000
y	-0.440	4.162	0.000
z	0.000	0.000	3.346

<r²>	43.874
(<r²>)^1/2	6.624

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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