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	hartrees
Energy at 0K	-177.899443
Energy at 298.15K
HF Energy	-177.899443
Nuclear repulsion energy	67.437295

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'	3257	3257	2.41	41.04	0.69	0.82
2	A'	3196	3196	5.85	121.49	0.22	0.37
3	A'	3161	3161	0.88	66.41	0.11	0.19
4	A'	1700	1700	108.26	41.20	0.03	0.05
5	A'	1418	1418	5.57	6.09	0.25	0.40
6	A'	1334	1334	1.61	16.55	0.35	0.51
7	A'	1163	1163	99.46	2.27	0.20	0.34
8	A'	934	934	46.83	5.30	0.28	0.44
9	A'	477	477	3.76	1.42	0.55	0.71
10	A"	964	964	38.85	0.74	0.75	0.86
11	A"	887	887	43.60	3.72	0.75	0.86
12	A"	729	729	4.54	0.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.435
C2	1.188	-0.141
F3	-1.145	-0.281
H4	-0.197	1.500
H5	1.300	-1.217
H6	2.073	0.479

	C1	C2	F3	H4	H5	H6
C1		1.3201	1.3504	1.0826	2.1023	2.0734
C2	1.3201		2.3365	2.1469	1.0815	1.0807
F3	1.3504	2.3365		2.0176	2.6178	3.3061
H4	1.0826	2.1469	2.0176		3.1017	2.4888
H5	2.1023	1.0815	2.6178	3.1017		1.8631
H6	2.0734	1.0807	3.3061	2.4888	1.8631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.862	C1	C2	H6	119.120
C2	C1	F3	122.071	C2	C1	H4	126.353
F3	C1	H4	111.576	H5	C2	H6	119.019

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

using model chemistry: TPSSh/daug-cc-pVTZ

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	0.357
2	C	-0.967
3	F	-0.942
4	H	0.841
5	H	0.511
6	H	0.200

	x	y	z	Total
	1.133	0.772	0.000	1.371
CHELPG
AIM
ESP

	x	y	z
x	5.240	-0.433	0.000
y	-0.433	4.082	0.000
z	0.000	0.000	3.301

<r²>	43.103
(<r²>)^1/2	6.565

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

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