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	hartrees
Energy at 0K	-176.641501
Energy at 298.15K
HF Energy	-176.541618
Nuclear repulsion energy	66.708945

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'	3313	3313	3.27	36.77	0.69	0.82
2	A'	3248	3248	11.65	107.88	0.26	0.41
3	A'	3219	3219	1.23	40.64	0.15	0.27
4	A'	1733	1733	71.04	8.93	0.09	0.17
5	A'	1501	1501	3.20	4.15	0.55	0.71
6	A'	1397	1397	0.94	17.82	0.61	0.76
7	A'	1196	1196	51.77	2.60	0.21	0.35
8	A'	966	966	25.95	5.11	0.36	0.53
9	A'	482	482	3.76	1.92	0.67	0.80
10	A"	1022	1022	26.59	0.90	0.75	0.86
11	A"	942	942	77.41	1.47	0.75	0.86
12	A"	745	745	0.50	10.31	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.434
C2	1.205	-0.115
F3	-1.163	-0.305
H4	-0.183	1.500
H5	1.336	-1.187
H6	2.083	0.513

	C1	C2	F3	H4	H5	H6
C1		1.3240	1.3778	1.0810	2.1009	2.0849
C2	1.3240		2.3754	2.1289	1.0805	1.0798
F3	1.3778	2.3754		2.0533	2.6500	3.3477
H4	1.0810	2.1289	2.0533		3.0865	2.4718
H5	2.1009	1.0805	2.6500	3.0865		1.8575
H6	2.0849	1.0798	3.3477	2.4718	1.8575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.458	C1	C2	H6	119.953
C2	C1	F3	123.070	C2	C1	H4	124.239
F3	C1	H4	112.690	H5	C2	H6	118.589

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

using model chemistry: B2PLYP/3-21G*

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	0.129
2	C	-0.456
3	F	-0.292
4	H	0.201
5	H	0.215
6	H	0.204

	x	y	z	Total
	1.181	0.868	0.000	1.465
CHELPG
AIM
ESP

	x	y	z
x	4.137	-0.421	-0.000
y	-0.421	2.923	0.000
z	-0.000	0.000	0.954

<r²>	43.745
(<r²>)^1/2	6.614

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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