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	hartrees
Energy at 0K	-836.068515
Energy at 298.15K
HF Energy	-836.068515
Nuclear repulsion energy	293.855850

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'	1822	1822	61.24	21.99	0.31	0.47
2	A'	1318	1318	190.67	0.23	0.56	0.72
3	A'	1200	1200	209.70	0.46	0.28	0.43
4	A'	1054	1054	240.46	4.87	0.22	0.36
5	A'	694	694	3.63	8.79	0.08	0.15
6	A'	512	512	1.01	1.36	0.72	0.84
7	A'	458	458	0.45	2.77	0.31	0.47
8	A'	335	335	1.23	2.41	0.60	0.75
9	A'	184	184	2.48	0.55	0.58	0.74
10	A"	555	555	1.57	8.20	0.75	0.86
11	A"	377	377	0.47	0.24	0.75	0.86
12	A"	169	169	0.07	0.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.676	-0.670
C2	0.000	0.473
F3	-1.994	-0.737
F4	-0.113	-1.862
F5	-0.651	1.639
Cl6	1.699	0.577

	C1	C2	F3	F4	F5	Cl6
C1		1.3284	1.3193	1.3174	2.3095	2.6826
C2	1.3284		2.3322	2.3375	1.3353	1.7019
F3	1.3193	2.3322		2.1908	2.7292	3.9193
F4	1.3174	2.3375	2.1908		3.5417	3.0386
F5	2.3095	1.3353	2.7292	3.5417		2.5783
Cl6	2.6826	1.7019	3.9193	3.0386	2.5783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.235	C1	C2	Cl6	124.102
C2	C1	F3	123.489	C2	C1	F4	124.131
F3	C1	F4	112.380	F5	C2	Cl6	115.662

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

using model chemistry: TPSSh/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	0.319
2	C	0.127
3	F	-0.132
4	F	-0.132
5	F	-0.145
6	Cl	-0.037

	x	y	z	Total
	0.377	-0.199	0.000	0.427
CHELPG
AIM
ESP

	x	y	z
x	7.196	0.987	0.000
y	0.987	6.017	0.000
z	0.000	0.000	3.626

<r²>	185.298
(<r²>)^1/2	13.612

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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