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	hartrees
Energy at 0K	-835.747859
Energy at 298.15K
HF Energy	-835.304779
Nuclear repulsion energy	294.484262

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'	1844	1769	63.36	22.55	0.30	0.46
2	A'	1336	1281	182.20	0.40	0.49	0.66
3	A'	1215	1166	200.94	0.45	0.49	0.66
4	A'	1068	1024	234.21	3.61	0.35	0.51
5	A'	701	672	3.33	10.15	0.05	0.10
6	A'	520	499	1.06	1.02	0.69	0.82
7	A'	464	445	0.63	2.79	0.22	0.36
8	A'	340	326	1.34	2.07	0.50	0.66
9	A'	188	180	2.58	0.44	0.54	0.70
10	A"	580	556	1.93	7.30	0.75	0.86
11	A"	380	364	1.09	0.09	0.75	0.86
12	A"	172	165	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.679	-0.665
C2	0.000	0.471
F3	-1.993	-0.724
F4	-0.124	-1.855
F5	-0.643	1.637
Cl6	1.701	0.567

	C1	C2	F3	F4	F5	Cl6
C1		1.3242	1.3147	1.3130	2.3022	2.6807
C2	1.3242		2.3236	2.3295	1.3311	1.7037
F3	1.3147	2.3236		2.1847	2.7189	3.9130
F4	1.3130	2.3295	2.1847		3.5300	3.0329
F5	2.3022	1.3311	2.7189	3.5300		2.5765
Cl6	2.6807	1.7037	3.9130	3.0329	2.5765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.229	C1	C2	Cl6	124.112
C2	C1	F3	123.416	C2	C1	F4	124.094
F3	C1	F4	112.491	F5	C2	Cl6	115.659

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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	0.473
2	C	0.343
3	F	-0.229
4	F	-0.227
5	F	-0.271
6	Cl	-0.088

	x	y	z	Total
	0.429	-0.196	0.000	0.471
CHELPG
AIM
ESP

	x	y	z
x	7.691	1.005	0.001
y	1.005	6.688	0.000
z	0.001	0.000	4.410

<r²>	185.071
(<r²>)^1/2	13.604

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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