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	hartrees
Energy at 0K	-835.520996
Energy at 298.15K
HF Energy	-835.188158
Nuclear repulsion energy	292.097540

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'	1847	1847	55.43	20.60	0.32	0.49
2	A'	1313	1313	176.54	0.57	0.56	0.72
3	A'	1194	1194	197.41	0.45	0.48	0.64
4	A'	1053	1053	239.65	2.95	0.33	0.50
5	A'	687	687	2.72	10.89	0.06	0.11
6	A'	510	510	1.05	1.17	0.74	0.85
7	A'	457	457	0.82	2.81	0.23	0.38
8	A'	336	336	1.34	2.13	0.51	0.68
9	A'	186	186	2.60	0.45	0.55	0.71
10	A"	557	557	2.12	7.08	0.75	0.86
11	A"	371	371	1.18	0.10	0.75	0.86
12	A"	170	170	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.682	-0.675
C2	0.000	0.472
F3	-2.007	-0.736
F4	-0.119	-1.874
F5	-0.653	1.645
Cl6	1.712	0.582

	C1	C2	F3	F4	F5	Cl6
C1		1.3341	1.3264	1.3247	2.3202	2.7035
C2	1.3341		2.3421	2.3492	1.3429	1.7154
F3	1.3264	2.3421		2.2042	2.7386	3.9451
F4	1.3247	2.3492	2.2042		3.5597	3.0637
F5	2.3202	1.3429	2.7386	3.5597		2.5932
Cl6	2.7035	1.7154	3.9451	3.0637	2.5932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.159	C1	C2	Cl6	124.406
C2	C1	F3	123.360	C2	C1	F4	124.148
F3	C1	F4	112.493	F5	C2	Cl6	115.435

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	1.344
2	C	0.004
3	F	-0.418
4	F	-0.401
5	F	-0.488
6	Cl	-0.040

	x	y	z	Total
	0.474	-0.177	0.000	0.506
CHELPG
AIM
ESP

	x	y	z
x	7.649	0.998	0.001
y	0.998	6.627	0.000
z	0.001	0.000	4.264

<r²>	187.917
(<r²>)^1/2	13.708

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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