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	hartrees
Energy at 0K	-98.616248
Energy at 298.15K
HF Energy	-98.616248
Nuclear repulsion energy	122.402568

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'	1807	1750	29.95	16.31	0.38	0.55
2	A'	1233	1194	137.65	1.05	0.55	0.71
3	A'	1133	1097	170.51	0.26	0.30	0.46
4	A'	984	952	208.82	2.79	0.09	0.17
5	A'	637	617	4.54	14.51	0.15	0.25
6	A'	470	456	1.76	3.62	0.75	0.86
7	A'	420	407	1.57	4.53	0.39	0.56
8	A'	310	301	1.62	4.31	0.67	0.80
9	A'	174	169	4.62	1.13	0.69	0.82
10	A"	481	466	3.40	20.65	0.75	0.86
11	A"	342	331	2.62	0.96	0.75	0.86
12	A"	156	151	0.11	0.18	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.714	-0.679
C2	0.000	0.480
F3	-2.088	-0.728
F4	-0.145	-1.929
F5	-0.657	1.702
Cl6	1.781	0.576

	C1	C2	F3	F4	F5	Cl6
C1		1.3614	1.3746	1.3738	2.3820	2.7930
C2	1.3614		2.4118	2.4139	1.3874	1.7840
F3	1.3746	2.4118		2.2844	2.8198	4.0826
F4	1.3738	2.4139	2.2844		3.6676	3.1599
F5	2.3820	1.3874	2.8198	3.6676		2.6861
Cl6	2.7930	1.7840	4.0826	3.1599	2.6861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.116	C1	C2	Cl6	124.690
C2	C1	F3	123.653	C2	C1	F4	123.901
F3	C1	F4	112.446	F5	C2	Cl6	115.195

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

using model chemistry: B3LYP/CEP-31G

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	0.288
2	C	-0.053
3	F	-0.111
4	F	-0.109
5	F	-0.111
6	Cl	0.095

	x	y	z	Total
	0.836	-0.080	0.000	0.840
CHELPG
AIM
ESP

	x	y	z
x	6.863	0.987	0.000
y	0.987	5.012	0.000
z	0.000	0.000	1.840

<r²>	137.825
(<r²>)^1/2	11.740

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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