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	hartrees
Energy at 0K	-177.654772
Energy at 298.15K
HF Energy	-177.654772
Nuclear repulsion energy	67.354595

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'	3305	3305	1.02	40.51	0.70	0.82
2	A'	3233	3233	5.07	113.21	0.22	0.36
3	A'	3194	3194	1.39	70.82	0.10	0.18
4	A'	1732	1732	115.29	46.60	0.03	0.06
5	A'	1395	1395	4.77	4.64	0.30	0.46
6	A'	1323	1323	1.36	15.36	0.37	0.54
7	A'	1169	1169	108.48	2.56	0.16	0.28
8	A'	935	935	38.50	4.69	0.29	0.45
9	A'	480	480	3.72	1.40	0.55	0.71
10	A"	969	969	29.83	1.17	0.75	0.86
11	A"	914	914	55.52	3.18	0.75	0.86
12	A"	733	733	4.87	0.60	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.434
C2	1.188	-0.151
F3	-1.146	-0.272
H4	-0.185	1.508
H5	1.293	-1.234
H6	2.081	0.470

	C1	C2	F3	H4	H5	H6
C1		1.3245	1.3466	1.0897	2.1109	2.0808
C2	1.3245		2.3379	2.1536	1.0881	1.0872
F3	1.3466	2.3379		2.0234	2.6226	3.3113
H4	1.0897	2.1536	2.0234		3.1152	2.4919
H5	2.1109	1.0881	2.6226	3.1152		1.8771
H6	2.0808	1.0872	3.3113	2.4919	1.8771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.765	C1	C2	H6	118.941
C2	C1	F3	122.143	C2	C1	H4	125.987
F3	C1	H4	111.870	H5	C2	H6	119.294

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

using model chemistry: PBE1PBE/daug-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	1.895
2	C	0.499
3	F	-0.682
4	H	-0.511
5	H	-0.456
6	H	-0.745

	x	y	z	Total
	1.155	0.772	0.000	1.390
CHELPG
AIM
ESP

	x	y	z
x	5.217	-0.460	0.000
y	-0.460	4.085	0.000
z	0.000	0.000	3.305

<r²>	43.211
(<r²>)^1/2	6.574

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

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