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	hartrees
Energy at 0K	-98.599536
Energy at 298.15K
HF Energy	-98.599536
Nuclear repulsion energy	123.146375

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'	1860	1860	32.59	20.42	0.39	0.56
2	A'	1278	1278	133.34	1.61	0.63	0.78
3	A'	1172	1172	185.35	0.71	0.29	0.45
4	A'	1013	1013	223.74	2.35	0.11	0.20
5	A'	656	656	4.30	15.48	0.14	0.25
6	A'	482	482	1.67	3.58	0.75	0.86
7	A'	433	433	1.68	4.73	0.39	0.56
8	A'	321	321	1.61	4.39	0.66	0.80
9	A'	182	182	4.73	1.08	0.68	0.81
10	A"	521	521	4.30	21.37	0.75	0.86
11	A"	358	358	3.42	0.89	0.75	0.86
12	A"	161	161	0.09	0.17	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.709	-0.677
C2	0.000	0.479
F3	-2.074	-0.726
F4	-0.141	-1.918
F5	-0.653	1.693
Cl6	1.768	0.574

	C1	C2	F3	F4	F5	Cl6
C1		1.3563	1.3654	1.3651	2.3704	2.7758
C2	1.3563		2.3986	2.4009	1.3782	1.7710
F3	1.3654	2.3986		2.2712	2.8054	4.0564
F4	1.3651	2.4009	2.2712		3.6468	3.1391
F5	2.3704	1.3782	2.8054	3.6468		2.6673
Cl6	2.7758	1.7710	4.0564	3.1391	2.6673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.184	C1	C2	Cl6	124.616
C2	C1	F3	123.601	C2	C1	F4	123.832
F3	C1	F4	112.566	F5	C2	Cl6	115.199

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

using model chemistry: wB97X-D/CEP-31G

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	0.299
2	C	-0.066
3	F	-0.116
4	F	-0.113
5	F	-0.112
6	Cl	0.108

	x	y	z	Total
	0.738	-0.116	0.000	0.747
CHELPG
AIM
ESP

	x	y	z
x	6.667	1.038	0.000
y	1.038	5.015	0.000
z	0.000	0.000	1.798

<r²>	136.398
(<r²>)^1/2	11.679

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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