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	hartrees
Energy at 0K	-835.512933
Energy at 298.15K
HF Energy	-835.512933
Nuclear repulsion energy	292.447413

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'	1767	1746	55.15	18.90	0.32	0.48
2	A'	1279	1264	188.15	0.23	0.53	0.70
3	A'	1169	1155	197.27	0.51	0.29	0.45
4	A'	1028	1016	226.06	5.24	0.22	0.35
5	A'	679	670	3.30	9.16	0.08	0.15
6	A'	501	495	0.90	1.31	0.69	0.82
7	A'	448	443	0.34	2.78	0.33	0.49
8	A'	331	327	1.12	2.52	0.59	0.75
9	A'	184	181	2.21	0.58	0.59	0.74
10	A"	530	524	1.20	7.93	0.75	0.86
11	A"	363	359	0.18	0.28	0.75	0.86
12	A"	162	160	0.08	0.04	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.677	-0.677
C2	0.000	0.478
F3	-2.002	-0.745
F4	-0.106	-1.872
F5	-0.658	1.646
Cl6	1.703	0.584

	C1	C2	F3	F4	F5	Cl6
C1		1.3381	1.3267	1.3245	2.3231	2.6931
C2	1.3381		2.3452	2.3520	1.3413	1.7063
F3	1.3267	2.3452		2.2059	2.7422	3.9357
F4	1.3245	2.3520	2.2059		3.5613	3.0502
F5	2.3231	1.3413	2.7422	3.5613		2.5893
Cl6	2.6931	1.7063	3.9357	3.0502	2.5893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.225	C1	C2	Cl6	123.955
C2	C1	F3	123.299	C2	C1	F4	124.087
F3	C1	F4	112.614	F5	C2	Cl6	115.820

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

using model chemistry: PBEPBE/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	0.285
2	C	0.095
3	F	-0.115
4	F	-0.114
5	F	-0.125
6	Cl	-0.027

	x	y	z	Total
	0.388	-0.184	0.000	0.429
CHELPG
AIM
ESP

	x	y	z
x	7.428	1.001	0.000
y	1.001	6.210	0.000
z	0.000	0.000	3.720

<r²>	186.850
(<r²>)^1/2	13.669

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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