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	hartrees
Energy at 0K	-177.494500
Energy at 298.15K
HF Energy	-176.957577
Nuclear repulsion energy	68.116460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3376	1.10
2	A'	3322	3322	3.98
3	A'	3272	3272	1.34
4	A'	1797	1797	114.00
5	A'	1474	1474	6.54
6	A'	1386	1386	1.76
7	A'	1231	1231	106.49
8	A'	984	984	40.88
9	A'	501	501	4.49
10	A"	1021	1021	29.56
11	A"	951	951	53.29
12	A"	765	765	3.29

Atom	x (Å)	y (Å)
C1	0.000	0.430
C2	1.176	-0.151
F3	-1.134	-0.268
H4	-0.177	1.490
H5	1.272	-1.220
H6	2.057	0.460

	C1	C2	F3	H4	H5	H6
C1		1.3116	1.3318	1.0739	2.0834	2.0576
C2	1.3116		2.3133	2.1259	1.0734	1.0722
F3	1.3318	2.3133		2.0012	2.5879	3.2736
H4	1.0739	2.1259	2.0012		3.0722	2.4598
H5	2.0834	1.0734	2.5879	3.0722		1.8542
H6	2.0576	1.0722	3.2736	2.4598	1.8542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.417	C1	C2	H6	119.005
C2	C1	F3	122.115	C2	C1	H4	125.749
F3	C1	H4	112.136	H5	C2	H6	119.578

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

using model chemistry: CID/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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All results from a given calculation for CH2CHF (Ethene, fluoro-)

using model chemistry: CID/daug-cc-pVTZ

States and conformations

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