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	hartrees
Energy at 0K	-177.817498
Energy at 298.15K
HF Energy	-177.817498
Nuclear repulsion energy	67.681728

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'	3283	3140	2.47	41.77	0.71	0.83
2	A'	3217	3077	9.58	116.84	0.26	0.42
3	A'	3180	3041	1.10	53.61	0.18	0.31
4	A'	1743	1668	110.54	23.14	0.08	0.15
5	A'	1417	1356	4.75	3.20	0.53	0.69
6	A'	1340	1282	1.95	16.32	0.56	0.71
7	A'	1187	1136	110.74	1.63	0.19	0.32
8	A'	950	909	39.17	4.25	0.39	0.56
9	A'	492	470	4.40	1.92	0.67	0.81
10	A"	986	943	28.06	1.51	0.75	0.86
11	A"	904	864	65.08	2.16	0.75	0.86
12	A"	742	710	1.99	4.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.431
C2	1.184	-0.148
F3	-1.142	-0.271
H4	-0.180	1.500
H5	1.281	-1.226
H6	2.074	0.465

	C1	C2	F3	H4	H5	H6
C1		1.3177	1.3402	1.0842	2.0948	2.0745
C2	1.3177		2.3285	2.1396	1.0824	1.0813
F3	1.3402	2.3285		2.0150	2.6044	3.2991
H4	1.0842	2.1396	2.0150		3.0935	2.4811
H5	2.0948	1.0824	2.6044	3.0935		1.8678
H6	2.0745	1.0813	3.2991	2.4811	1.8678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.249	C1	C2	H6	119.382
C2	C1	F3	122.338	C2	C1	H4	125.664
F3	C1	H4	111.997	H5	C2	H6	119.368

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

using model chemistry: wB97X-D/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	0.130
2	C	-0.310
3	F	-0.216
4	H	0.119
5	H	0.143
6	H	0.134

	x	y	z	Total
	1.109	0.859	0.000	1.403
CHELPG
AIM
ESP

	x	y	z
x	4.551	-0.574	0.000
y	-0.574	3.353	0.000
z	0.000	0.000	1.899

<r²>	42.717
(<r²>)^1/2	6.536

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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