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	hartrees
Energy at 0K	-177.827366
Energy at 298.15K
HF Energy	-177.827366
Nuclear repulsion energy	67.710981

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'	3292	3150	2.09	41.72	0.71	0.83
2	A'	3223	3083	9.30	119.86	0.26	0.41
3	A'	3190	3052	1.24	53.21	0.18	0.31
4	A'	1738	1663	110.07	21.49	0.07	0.14
5	A'	1414	1353	4.80	2.98	0.54	0.70
6	A'	1337	1279	2.31	15.83	0.56	0.72
7	A'	1188	1137	110.33	1.75	0.18	0.31
8	A'	948	907	35.20	4.32	0.39	0.57
9	A'	486	465	4.12	1.86	0.67	0.81
10	A"	982	939	31.70	1.25	0.75	0.86
11	A"	891	853	59.86	2.19	0.75	0.86
12	A"	741	709	2.18	4.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.430
C2	1.184	-0.150
F3	-1.142	-0.269
H4	-0.179	1.499
H5	1.280	-1.227
H6	2.075	0.461

	C1	C2	F3	H4	H5	H6
C1		1.3181	1.3388	1.0835	2.0944	2.0747
C2	1.3181		2.3285	2.1389	1.0816	1.0805
F3	1.3388	2.3285		2.0129	2.6051	3.2982
H4	1.0835	2.1389	2.0129		3.0921	2.4808
H5	2.0944	1.0816	2.6051	3.0921		1.8659
H6	2.0747	1.0805	3.2982	2.4808	1.8659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.256	C1	C2	H6	119.437
C2	C1	F3	122.419	C2	C1	H4	125.617
F3	C1	H4	111.964	H5	C2	H6	119.307

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

using model chemistry: mPW1PW91/6-311G**

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	-0.306
3	F	-0.215
4	H	0.116
5	H	0.141
6	H	0.134

	x	y	z	Total
	1.089	0.837	0.000	1.373
CHELPG
AIM
ESP

	x	y	z
x	4.531	-0.563	0.000
y	-0.563	3.343	0.000
z	0.000	0.000	1.906

<r²>	42.689
(<r²>)^1/2	6.534

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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