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	hartrees
Energy at 0K	-177.824551
Energy at 298.15K
HF Energy	-177.824551
Nuclear repulsion energy	67.375895

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'	3284	3155	3.90	43.18	0.72	0.84
2	A'	3208	3083	11.11	126.45	0.22	0.36
3	A'	3184	3059	2.18	39.68	0.17	0.30
4	A'	1739	1671	94.33	13.44	0.09	0.17
5	A'	1430	1374	4.84	3.03	0.56	0.72
6	A'	1344	1291	2.04	19.35	0.57	0.72
7	A'	1189	1142	90.83	2.63	0.12	0.21
8	A'	949	912	30.61	4.99	0.41	0.58
9	A'	484	465	3.86	1.49	0.66	0.80
10	A"	977	939	24.54	0.56	0.75	0.86
11	A"	874	840	47.76	0.97	0.75	0.86
12	A"	734	705	0.60	8.93	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.432
C2	1.190	-0.149
F3	-1.149	-0.271
H4	-0.178	1.504
H5	1.292	-1.228
H6	2.083	0.463

	C1	C2	F3	H4	H5	H6
C1		1.3244	1.3468	1.0863	2.1039	2.0835
C2	1.3244		2.3417	2.1457	1.0839	1.0829
F3	1.3468	2.3417		2.0229	2.6214	3.3141
H4	1.0863	2.1457	2.0229		3.1024	2.4894
H5	2.1039	1.0839	2.6214	3.1024		1.8672
H6	2.0835	1.0829	3.3141	2.4894	1.8672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.439	C1	C2	H6	119.539
C2	C1	F3	122.476	C2	C1	H4	125.478
F3	C1	H4	112.047	H5	C2	H6	119.022

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

using model chemistry: B3LYPultrafine/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	0.224
2	C	-0.280
3	F	-0.272
4	H	0.099
5	H	0.118
6	H	0.113

	x	y	z	Total
	0.980	0.759	0.000	1.240
CHELPG
AIM
ESP

	x	y	z
x	4.417	-0.515	0.000
y	-0.515	3.296	0.000
z	0.000	0.000	1.499

<r²>	42.878
(<r²>)^1/2	6.548

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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