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	hartrees
Energy at 0K	-835.990706
Energy at 298.15K
HF Energy	-835.990706
Nuclear repulsion energy	295.661794

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'	1866	1866	66.73	25.34	0.30	0.46
2	A'	1367	1367	188.13	0.12	0.54	0.70
3	A'	1244	1244	215.92	0.54	0.29	0.45
4	A'	1087	1087	242.65	4.81	0.23	0.37
5	A'	714	714	3.54	7.95	0.08	0.14
6	A'	526	526	0.99	1.23	0.71	0.83
7	A'	470	470	0.46	2.55	0.31	0.48
8	A'	345	345	1.31	2.24	0.59	0.74
9	A'	191	191	2.47	0.53	0.58	0.73
10	A"	595	595	1.92	8.52	0.75	0.86
11	A"	389	389	0.62	0.26	0.75	0.86
12	A"	173	173	0.07	0.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.676	-0.666
C2	0.000	0.472
F3	-1.983	-0.727
F4	-0.120	-1.849
F5	-0.642	1.631
Cl6	1.691	0.569

	C1	C2	F3	F4	F5	Cl6
C1		1.3235	1.3089	1.3070	2.2969	2.6699
C2	1.3235		2.3174	2.3241	1.3245	1.6942
F3	1.3089	2.3174		2.1750	2.7125	3.8964
F4	1.3070	2.3241	2.1750		3.5185	3.0209
F5	2.2969	1.3245	2.7125	3.5185		2.5635
Cl6	2.6699	1.6942	3.8964	3.0209	2.5635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.317	C1	C2	Cl6	123.972
C2	C1	F3	123.370	C2	C1	F4	124.130
F3	C1	F4	112.500	F5	C2	Cl6	115.711

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

using model chemistry: mPW1PW91/Def2TZVPP

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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Number	Element	Mulliken
1	C	0.333
2	C	0.119
3	F	-0.138
4	F	-0.138
5	F	-0.148
6	Cl	-0.028

	x	y	z	Total
	0.373	-0.215	0.000	0.430
CHELPG
AIM
ESP

	x	y	z
x	6.993	0.982	0.000
y	0.982	5.868	0.000
z	0.000	0.000	3.597

<r²>	183.349
(<r²>)^1/2	13.541

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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