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	hartrees
Energy at 0K	-177.789771
Energy at 298.15K
HF Energy	-177.584230
Nuclear repulsion energy	67.623305

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	3287	1.15	37.64	0.65	0.79
2	A'	3228	3228	4.66	114.87	0.22	0.36
3	A'	3191	3191	1.16	64.80	0.10	0.18
4	A'	1709	1709	108.82	39.03	0.02	0.05
5	A'	1424	1424	5.57	5.16	0.25	0.40
6	A'	1340	1340	1.99	16.73	0.34	0.51
7	A'	1172	1172	99.23	2.30	0.18	0.31
8	A'	942	942	45.22	5.07	0.28	0.44
9	A'	486	486	4.00	1.41	0.54	0.70
10	A"	972	972	32.78	1.03	0.75	0.86
11	A"	896	896	48.64	3.63	0.75	0.86
12	A"	735	735	4.25	0.50	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.434
C2	1.185	-0.144
F3	-1.142	-0.277
H4	-0.188	1.496
H5	1.290	-1.217
H6	2.066	0.474

	C1	C2	F3	H4	H5	H6
C1		1.3186	1.3456	1.0787	2.0951	2.0669
C2	1.3186		2.3310	2.1390	1.0777	1.0765
F3	1.3456	2.3310		2.0142	2.6072	3.2954
H4	1.0787	2.1390	2.0142		3.0893	2.4752
H5	2.0951	1.0777	2.6072	3.0893		1.8605
H6	2.0669	1.0765	3.2954	2.4752	1.8605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.596	C1	C2	H6	118.954
C2	C1	F3	122.073	C2	C1	H4	126.027
F3	C1	H4	111.900	H5	C2	H6	119.450

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

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	0.071
2	C	-1.557
3	F	-0.795
4	H	1.073
5	H	0.708
6	H	0.500

	x	y	z	Total
	1.177	0.795	0.000	1.420
CHELPG
AIM
ESP

	x	y	z
x	5.147	-0.431	0.002
y	-0.431	4.027	0.000
z	0.002	0.000	3.294

<r²>	43.028
(<r²>)^1/2	6.560

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

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