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	hartrees
Energy at 0K	-37.265963
Energy at 298.15K
HF Energy	-37.265963
Nuclear repulsion energy	37.495008

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'	3272	3272	9.87	39.91	0.69	0.82
2	A'	3221	3221	12.09	117.66	0.29	0.45
3	A'	3169	3169	1.75	69.19	0.19	0.32
4	A'	1712	1712	120.61	28.07	0.08	0.15
5	A'	1416	1416	6.29	5.13	0.41	0.59
6	A'	1332	1332	3.07	19.59	0.51	0.68
7	A'	1180	1180	117.45	2.79	0.13	0.23
8	A'	941	941	39.81	5.70	0.37	0.54
9	A'	483	483	3.83	2.09	0.70	0.82
10	A"	968	968	42.48	1.80	0.75	0.86
11	A"	878	878	66.15	2.74	0.75	0.86
12	A"	728	728	2.84	5.10	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.438
C2	1.193	-0.147
F3	-1.150	-0.277
H4	-0.192	1.508
H5	1.295	-1.229
H6	2.086	0.470

	C1	C2	F3	H4	H5	H6
C1		1.3289	1.3536	1.0872	2.1108	2.0863
C2	1.3289		2.3466	2.1583	1.0865	1.0856
F3	1.3536	2.3466		2.0251	2.6239	3.3209
H4	1.0872	2.1583	2.0251		3.1148	2.5031
H5	2.1108	1.0865	2.6239	3.1148		1.8745
H6	2.0863	1.0856	3.3209	2.5031	1.8745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.497	C1	C2	H6	119.201
C2	C1	F3	122.034	C2	C1	H4	126.292
F3	C1	H4	111.674	H5	C2	H6	119.302

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

using model chemistry: wB97X-D/CEP-121G*

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	0.137
2	C	-0.460
3	F	-0.238
4	H	0.172
5	H	0.200
6	H	0.189

	x	y	z	Total
	1.199	0.907	0.000	1.504
CHELPG
AIM
ESP

	x	y	z
x	4.810	-0.633	0.000
y	-0.633	3.470	0.000
z	0.000	0.000	2.123

<r²>	37.108
(<r²>)^1/2	6.092

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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