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	hartrees
Energy at 0K	-835.932914
Energy at 298.15K
HF Energy	-835.932914
Nuclear repulsion energy	295.179968

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'	1879	1797	68.65	25.37	0.32	0.48
2	A'	1371	1311	180.79	0.08	0.39	0.56
3	A'	1246	1191	228.43	0.30	0.27	0.42
4	A'	1082	1035	244.09	4.01	0.22	0.36
5	A'	712	681	4.40	7.63	0.09	0.17
6	A'	528	504	0.94	1.27	0.71	0.83
7	A'	467	447	0.32	2.67	0.32	0.49
8	A'	346	331	1.36	2.29	0.59	0.74
9	A'	193	184	2.51	0.55	0.60	0.75
10	A"	603	577	2.28	10.00	0.75	0.86
11	A"	391	374	0.87	0.28	0.75	0.86
12	A"	173	166	0.04	0.04	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.688	-0.658
C2	0.000	0.471
F3	-1.996	-0.702
F4	-0.145	-1.847
F5	-0.622	1.640
Cl6	1.706	0.547

	C1	C2	F3	F4	F5	Cl6
C1		1.3220	1.3085	1.3070	2.2985	2.6795
C2	1.3220		2.3150	2.3225	1.3238	1.7072
F3	1.3085	2.3150		2.1757	2.7151	3.9062
F4	1.3070	2.3225	2.1757		3.5190	3.0257
F5	2.2985	1.3238	2.7151	3.5190		2.5714
Cl6	2.6795	1.7072	3.9062	3.0257	2.5714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.621	C1	C2	Cl6	123.895
C2	C1	F3	123.302	C2	C1	F4	124.115
F3	C1	F4	112.583	F5	C2	Cl6	115.485

All results from a given calculation for C₂ClF₃ (Ethene, chlorotrifluoro-)

using model chemistry: wB97X-D/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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	0.334
2	C	0.055
3	F	-0.116
4	F	-0.112
5	F	-0.129
6	Cl	-0.032

	x	y	z	Total
	0.221	-0.250	0.000	0.334
CHELPG
AIM
ESP

	x	y	z
x	6.892	0.977	0.000
y	0.977	5.667	0.000
z	0.000	0.000	3.280

<r²>	183.910
(<r²>)^1/2	13.561

All results from a given calculation for C2ClF3 (Ethene, chlorotrifluoro-)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₂ClF₃ (Ethene, chlorotrifluoro-)