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	hartrees
Energy at 0K	-835.496186
Energy at 298.15K
HF Energy	-835.496186
Nuclear repulsion energy	292.278711

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'	1772	1760	53.98	16.83	0.34	0.51
2	A'	1287	1278	178.80	0.23	0.48	0.65
3	A'	1177	1168	197.08	0.33	0.26	0.41
4	A'	1027	1020	223.79	4.49	0.21	0.34
5	A'	679	674	3.88	8.78	0.09	0.17
6	A'	501	497	0.88	1.32	0.69	0.82
7	A'	447	444	0.30	2.80	0.34	0.51
8	A'	330	328	1.08	2.55	0.60	0.75
9	A'	183	181	2.20	0.59	0.61	0.76
10	A"	527	524	1.28	9.09	0.75	0.86
11	A"	365	362	0.22	0.31	0.75	0.86
12	A"	162	161	0.05	0.05	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.685	-0.670
C2	0.000	0.479
F3	-2.010	-0.726
F4	-0.122	-1.869
F5	-0.643	1.654
Cl6	1.711	0.566

	C1	C2	F3	F4	F5	Cl6
C1		1.3374	1.3264	1.3241	2.3245	2.6959
C2	1.3374		2.3437	2.3504	1.3399	1.7133
F3	1.3264	2.3437		2.2065	2.7450	3.9391
F4	1.3241	2.3504	2.2065		3.5610	3.0473
F5	2.3245	1.3399	2.7450	3.5610		2.5938
Cl6	2.6959	1.7133	3.9391	3.0473	2.5938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.503	C1	C2	Cl6	123.715
C2	C1	F3	123.246	C2	C1	F4	124.041
F3	C1	F4	112.713	F5	C2	Cl6	115.782

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

using model chemistry: PBEPBEultrafine/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	0.290
2	C	0.035
3	F	-0.095
4	F	-0.091
5	F	-0.105
6	Cl	-0.033

	x	y	z	Total
	0.251	-0.199	0.000	0.320
CHELPG
AIM
ESP

	x	y	z
x	7.305	0.998	0.000
y	0.998	5.968	0.000
z	0.000	0.000	3.369

<r²>	186.927
(<r²>)^1/2	13.672

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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