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	hartrees
Energy at 0K	-177.645231
Energy at 298.15K
HF Energy	-177.505620
Nuclear repulsion energy	67.331490

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'	3324	3155	3.56	41.12	0.71	0.83
2	A'	3258	3093	11.41	111.45	0.24	0.39
3	A'	3227	3063	1.12	48.30	0.16	0.27
4	A'	1744	1656	90.23	11.18	0.08	0.16
5	A'	1455	1381	5.26	3.43	0.54	0.70
6	A'	1360	1291	1.43	17.88	0.56	0.72
7	A'	1197	1136	87.83	2.49	0.15	0.25
8	A'	957	909	32.35	4.87	0.39	0.56
9	A'	485	460	4.00	1.52	0.66	0.79
10	A"	982	932	28.99	0.51	0.75	0.86
11	A"	871	827	49.51	0.94	0.75	0.86
12	A"	737	700	0.31	9.13	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.435
C2	1.191	-0.148
F3	-1.149	-0.273
H4	-0.183	1.503
H5	1.292	-1.226
H6	2.084	0.461

	C1	C2	F3	H4	H5	H6
C1		1.3258	1.3492	1.0838	2.1039	2.0844
C2	1.3258		2.3428	2.1478	1.0824	1.0815
F3	1.3492	2.3428		2.0217	2.6201	3.3153
H4	1.0838	2.1478	2.0217		3.1018	2.4949
H5	2.1039	1.0824	2.6201	3.1018		1.8637
H6	2.0844	1.0815	3.3153	2.4949	1.8637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.449	C1	C2	H6	119.626
C2	C1	F3	122.281	C2	C1	H4	125.788
F3	C1	H4	111.931	H5	C2	H6	118.924

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

using model chemistry: B2PLYP/6-31G*

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	0.197
2	C	-0.401
3	F	-0.286
4	H	0.153
5	H	0.172
6	H	0.166

	x	y	z	Total
	1.046	0.799	0.000	1.316
CHELPG
AIM
ESP

	x	y	z
x	4.334	-0.495	-0.000
y	-0.495	3.216	0.000
z	-0.000	0.000	1.443

<r²>	42.956
(<r²>)^1/2	6.554

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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