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	hartrees
Energy at 0K	-835.998802
Energy at 298.15K
HF Energy	-835.998802
Nuclear repulsion energy	293.218164

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'	1831	1831	58.06	18.84	0.32	0.48
2	A'	1322	1322	196.22	0.16	0.27	0.43
3	A'	1203	1203	228.33	0.26	0.33	0.50
4	A'	1048	1048	261.87	4.02	0.17	0.29
5	A'	691	691	4.78	8.47	0.12	0.22
6	A'	512	512	1.09	1.87	0.72	0.84
7	A'	456	456	0.37	2.79	0.41	0.58
8	A'	335	335	1.36	2.93	0.64	0.78
9	A'	182	182	3.19	0.70	0.67	0.80
10	A"	547	547	3.05	12.13	0.75	0.86
11	A"	376	376	0.71	0.58	0.75	0.86
12	A"	169	169	0.07	0.10	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.687	-0.665
C2	0.000	0.473
F3	-2.007	-0.715
F4	-0.133	-1.862
F5	-0.634	1.649
Cl6	1.711	0.559

	C1	C2	F3	F4	F5	Cl6
C1		1.3292	1.3204	1.3189	2.3141	2.6922
C2	1.3292		2.3318	2.3387	1.3357	1.7131
F3	1.3204	2.3318		2.1964	2.7332	3.9296
F4	1.3189	2.3387	2.1964		3.5461	3.0432
F5	2.3141	1.3357	2.7332	3.5461		2.5858
Cl6	2.6922	1.7131	3.9296	3.0432	2.5858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.543	C1	C2	Cl6	123.993
C2	C1	F3	123.299	C2	C1	F4	124.053
F3	C1	F4	112.648	F5	C2	Cl6	115.465

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

using model chemistry: TPSSh/6-311G**

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	0.474
2	C	0.034
3	F	-0.166
4	F	-0.165
5	F	-0.177
6	Cl	0.001

	x	y	z	Total
	0.214	-0.307	0.000	0.374
CHELPG
AIM
ESP

	x	y	z
x	6.605	0.983	0.000
y	0.983	5.065	0.000
z	0.000	0.000	2.462

<r²>	186.190
(<r²>)^1/2	13.645

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

using model chemistry: TPSSh/6-311G**

States and conformations

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