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	hartrees
Energy at 0K	-835.881106
Energy at 298.15K
HF Energy	-835.881106
Nuclear repulsion energy	292.502776

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'	1776	1751	56.05	17.83	0.34	0.51
2	A'	1281	1263	183.51	0.25	0.50	0.66
3	A'	1169	1152	209.99	0.27	0.26	0.41
4	A'	1020	1006	234.36	4.53	0.20	0.34
5	A'	677	667	4.47	8.66	0.10	0.17
6	A'	506	499	0.87	1.33	0.68	0.81
7	A'	446	440	0.26	2.98	0.33	0.50
8	A'	337	332	1.17	2.57	0.59	0.74
9	A'	190	188	2.29	0.61	0.61	0.75
10	A"	526	519	1.40	9.43	0.75	0.86
11	A"	368	363	0.37	0.31	0.75	0.86
12	A"	163	161	0.05	0.05	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.686	-0.669
C2	0.000	0.477
F3	-2.009	-0.725
F4	-0.126	-1.867
F5	-0.641	1.652
Cl6	1.712	0.566

	C1	C2	F3	F4	F5	Cl6
C1		1.3354	1.3245	1.3224	2.3212	2.6967
C2	1.3354		2.3408	2.3473	1.3385	1.7139
F3	1.3245	2.3408		2.2028	2.7418	3.9381
F4	1.3224	2.3473	2.2028		3.5564	3.0489
F5	2.3212	1.3385	2.7418	3.5564		2.5913
Cl6	2.6967	1.7139	3.9381	3.0489	2.5913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.482	C1	C2	Cl6	123.876
C2	C1	F3	123.294	C2	C1	F4	124.055
F3	C1	F4	112.651	F5	C2	Cl6	115.642

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

using model chemistry: B97D3/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	0.310
2	C	0.060
3	F	-0.108
4	F	-0.104
5	F	-0.119
6	Cl	-0.039

	x	y	z	Total
	0.257	-0.202	0.000	0.327
CHELPG
AIM
ESP

	x	y	z
x	7.250	1.006	0.000
y	1.006	5.921	0.000
z	0.000	0.000	3.339

<r²>	186.635
(<r²>)^1/2	13.661

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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