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	hartrees
Energy at 0K	-835.814242
Energy at 298.15K
HF Energy	-835.814242
Nuclear repulsion energy	295.889073

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'	1882	1797	62.26	19.09	0.36	0.53
2	A'	1403	1340	162.09	0.07	0.39	0.56
3	A'	1276	1218	195.61	0.29	0.31	0.47
4	A'	1094	1044	218.72	4.23	0.24	0.38
5	A'	717	685	5.06	7.88	0.08	0.15
6	A'	528	504	0.91	1.10	0.72	0.84
7	A'	470	449	0.40	2.43	0.30	0.47
8	A'	341	326	1.18	2.14	0.59	0.74
9	A'	186	178	2.62	0.51	0.60	0.75
10	A"	591	564	2.38	8.61	0.75	0.86
11	A"	393	375	1.09	0.18	0.75	0.86
12	A"	174	166	0.02	0.04	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.691	-0.653
C2	0.000	0.478
F3	-1.995	-0.695
F4	-0.148	-1.837
F5	-0.612	1.645
Cl6	1.702	0.532

	C1	C2	F3	F4	F5	Cl6
C1		1.3256	1.3045	1.3022	2.2996	2.6700
C2	1.3256		2.3141	2.3196	1.3177	1.7028
F3	1.3045	2.3141		2.1714	2.7179	3.8948
F4	1.3022	2.3196	2.1714		3.5126	3.0050
F5	2.2996	1.3177	2.7179	3.5126		2.5680
Cl6	2.6700	1.7028	3.8948	3.0050	2.5680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.911	C1	C2	Cl6	123.208
C2	C1	F3	123.247	C2	C1	F4	123.938
F3	C1	F4	112.815	F5	C2	Cl6	115.881

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.266
2	C	-0.036
3	F	-0.043
4	F	-0.042
5	F	-0.067
6	Cl	-0.078

	x	y	z	Total
	0.007	-0.284	0.000	0.284
CHELPG
AIM
ESP

	x	y	z
x	6.767	1.012	0.000
y	1.012	5.600	0.000
z	0.000	0.000	3.264

<r²>	182.605
(<r²>)^1/2	13.513

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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