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	hartrees
Energy at 0K	-831.736097
Energy at 298.15K
HF Energy	-831.736097
Nuclear repulsion energy	290.764299

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'	1846	1776	36.10	10.86	0.35	0.52
2	A'	1363	1311	112.88	0.31	0.57	0.72
3	A'	1231	1185	134.25	0.08	0.41	0.58
4	A'	1035	996	171.20	3.41	0.18	0.31
5	A'	674	649	6.36	8.76	0.14	0.24
6	A'	510	491	1.06	2.13	0.75	0.86
7	A'	444	427	0.71	2.77	0.34	0.51
8	A'	326	313	0.90	2.99	0.67	0.81
9	A'	190	183	4.22	0.50	0.65	0.79
10	A"	612	588	3.73	14.22	0.75	0.86
11	A"	393	378	1.94	0.17	0.75	0.86
12	A"	171	165	0.05	0.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.701	-0.629
C2	0.000	0.493
F3	-2.048	-0.673
F4	-0.138	-1.851
F5	-0.599	1.715
Cl6	1.722	0.476

	C1	C2	F3	F4	F5	Cl6
C1		1.3234	1.3483	1.3452	2.3469	2.6629
C2	1.3234		2.3569	2.3485	1.3610	1.7219
F3	1.3483	2.3569		2.2447	2.7934	3.9413
F4	1.3452	2.3485	2.2447		3.5962	2.9791
F5	2.3469	1.3610	2.7934	3.5962		2.6310
Cl6	2.6629	1.7219	3.9413	2.9791	2.6310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	121.914	C1	C2	Cl6	121.400
C2	C1	F3	123.810	C2	C1	F4	123.296
F3	C1	F4	112.893	F5	C2	Cl6	116.686

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

using model chemistry: B3LYP/3-21G*

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	0.560
2	C	0.081
3	F	-0.246
4	F	-0.244
5	F	-0.241
6	Cl	0.090

	x	y	z	Total
	0.203	-0.220	0.000	0.299
CHELPG
AIM
ESP

	x	y	z
x	5.977	0.857	0.000
y	0.857	4.629	0.000
z	0.000	0.000	1.781

<r²>	187.563
(<r²>)^1/2	13.695

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

using model chemistry: B3LYP/3-21G*

States and conformations

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