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	hartrees
Energy at 0K	-177.694722
Energy at 298.15K
HF Energy	-177.533864
Nuclear repulsion energy	66.979828

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'	3307	3182	1.38	38.54	0.69	0.82
2	A'	3250	3127	4.46	106.32	0.23	0.37
3	A'	3199	3078	0.83	79.16	0.10	0.18
4	A'	1705	1640	103.76	38.78	0.03	0.07
5	A'	1405	1352	4.55	5.54	0.31	0.47
6	A'	1327	1277	1.39	15.58	0.38	0.55
7	A'	1149	1106	95.43	2.22	0.23	0.37
8	A'	925	890	49.28	5.33	0.30	0.46
9	A'	479	461	4.18	1.58	0.55	0.71
10	A"	952	916	44.77	0.62	0.75	0.86
11	A"	896	862	38.94	4.02	0.75	0.86
12	A"	724	696	3.98	0.60	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.440
C2	1.196	-0.143
F3	-1.152	-0.283
H4	-0.197	1.511
H5	1.303	-1.226
H6	2.084	0.482

	C1	C2	F3	H4	H5	H6
C1		1.3305	1.3601	1.0886	2.1153	2.0848
C2	1.3305		2.3513	2.1624	1.0878	1.0871
F3	1.3601	2.3513		2.0325	2.6295	3.3253
H4	1.0886	2.1624	2.0325		3.1210	2.5023
H5	2.1153	1.0878	2.6295	3.1210		1.8785
H6	2.0848	1.0871	3.3253	2.5023	1.8785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.705	C1	C2	H6	118.820
C2	C1	F3	121.825	C2	C1	H4	126.442
F3	C1	H4	111.733	H5	C2	H6	119.475

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

using model chemistry: B2PLYP=FULLultrafine/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	0.977
2	C	0.540
3	F	-0.457
4	H	-0.334
5	H	-0.370
6	H	-0.356

	x	y	z	Total
	1.240	0.826	0.000	1.490
CHELPG
AIM
ESP

	x	y	z
x	5.213	-0.449	0.002
y	-0.449	4.017	0.000
z	0.002	0.000	3.230

<r²>	43.700
(<r²>)^1/2	6.611

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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