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	hartrees
Energy at 0K	-835.890723
Energy at 298.15K
HF Energy	-835.890723
Nuclear repulsion energy	294.086068

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'	1837	1773	56.94	16.32	0.38	0.55
2	A'	1356	1309	162.36	0.16	0.46	0.63
3	A'	1235	1191	188.57	0.23	0.29	0.44
4	A'	1061	1024	215.46	4.24	0.22	0.37
5	A'	697	672	5.38	8.63	0.08	0.15
6	A'	514	496	0.94	1.21	0.73	0.85
7	A'	457	441	0.41	2.65	0.30	0.46
8	A'	330	319	1.09	2.29	0.60	0.75
9	A'	178	172	2.63	0.52	0.60	0.75
10	A"	550	531	2.01	8.25	0.75	0.86
11	A"	380	367	0.78	0.20	0.75	0.86
12	A"	170	164	0.01	0.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.693	-0.656
C2	0.000	0.480
F3	-2.007	-0.701
F4	-0.145	-1.849
F5	-0.618	1.655
Cl6	1.711	0.536

	C1	C2	F3	F4	F5	Cl6
C1		1.3305	1.3146	1.3122	2.3122	2.6830
C2	1.3305		2.3280	2.3329	1.3277	1.7117
F3	1.3146	2.3280		2.1872	2.7341	3.9177
F4	1.3122	2.3329	2.1872		3.5352	3.0218
F5	2.3122	1.3277	2.7341	3.5352		2.5836
Cl6	2.6830	1.7117	3.9177	3.0218	2.5836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.875	C1	C2	Cl6	123.269
C2	C1	F3	123.312	C2	C1	F4	123.947
F3	C1	F4	112.740	F5	C2	Cl6	115.855

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.272
2	C	-0.028
3	F	-0.047
4	F	-0.045
5	F	-0.069
6	Cl	-0.083

	x	y	z	Total
	-0.022	-0.274	0.000	0.274
CHELPG
AIM
ESP

	x	y	z
x	6.959	1.014	0.000
y	1.014	5.733	0.000
z	0.000	0.000	3.290

<r²>	184.506
(<r²>)^1/2	13.583

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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