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	hartrees
Energy at 0K	-835.965622
Energy at 298.15K
HF Energy	-835.965622
Nuclear repulsion energy	294.873969

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'	1870	1784	61.91	23.62	0.30	0.46
2	A'	1367	1304	201.23	0.03	0.19	0.32
3	A'	1242	1185	238.74	0.46	0.30	0.46
4	A'	1082	1033	258.24	4.65	0.17	0.29
5	A'	713	680	4.52	8.17	0.10	0.18
6	A'	528	504	1.16	1.68	0.72	0.84
7	A'	469	448	0.32	3.10	0.37	0.54
8	A'	348	332	1.58	2.63	0.64	0.78
9	A'	193	184	2.91	0.64	0.62	0.77
10	A"	584	557	2.78	10.30	0.75	0.86
11	A"	384	366	0.82	0.42	0.75	0.86
12	A"	171	164	0.08	0.07	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.688	-0.659
C2	0.000	0.471
F3	-1.998	-0.702
F4	-0.144	-1.849
F5	-0.625	1.639
Cl6	1.708	0.549

	C1	C2	F3	F4	F5	Cl6
C1		1.3228	1.3099	1.3085	2.2985	2.6837
C2	1.3228		2.3163	2.3240	1.3249	1.7097
F3	1.3099	2.3163		2.1795	2.7132	3.9110
F4	1.3085	2.3240	2.1795		3.5206	3.0302
F5	2.2985	1.3249	2.7132	3.5206		2.5750
Cl6	2.6837	1.7097	3.9110	3.0302	2.5750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.477	C1	C2	Cl6	124.002
C2	C1	F3	123.240	C2	C1	F4	124.066
F3	C1	F4	112.694	F5	C2	Cl6	115.521

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

using model chemistry: mPW1PW91/TZVP

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	0.356
2	C	0.044
3	F	-0.128
4	F	-0.130
5	F	-0.129
6	Cl	-0.013

	x	y	z	Total
	0.407	-0.234	0.000	0.470
CHELPG
AIM
ESP

	x	y	z
x	6.613	0.952	0.000
y	0.952	5.425	0.000
z	0.000	0.000	3.141

<r²>	184.564
(<r²>)^1/2	13.585

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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