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	hartrees
Energy at 0K	-831.628923
Energy at 298.15K
HF Energy	-831.628923
Nuclear repulsion energy	291.822791

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'	1888	1789	40.82	13.63	0.35	0.51
2	A'	1391	1318	115.67	0.18	0.56	0.72
3	A'	1255	1189	140.14	0.12	0.27	0.43
4	A'	1061	1005	177.36	3.60	0.19	0.32
5	A'	688	652	5.53	8.28	0.14	0.24
6	A'	518	491	1.05	2.06	0.75	0.86
7	A'	454	430	0.73	2.50	0.35	0.52
8	A'	334	316	1.04	2.86	0.67	0.80
9	A'	195	185	4.20	0.51	0.64	0.78
10	A"	636	603	4.85	15.07	0.75	0.86
11	A"	404	383	2.74	0.17	0.75	0.86
12	A"	175	165	0.07	0.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.693	-0.635
C2	0.000	0.489
F3	-2.034	-0.684
F4	-0.129	-1.850
F5	-0.610	1.701
Cl6	1.713	0.493

	C1	C2	F3	F4	F5	Cl6
C1		1.3196	1.3426	1.3398	2.3366	2.6567
C2	1.3196		2.3482	2.3423	1.3568	1.7130
F3	1.3426	2.3482		2.2335	2.7777	3.9278
F4	1.3398	2.3423	2.2335		3.5831	2.9805
F5	2.3366	1.3568	2.7777	3.5831		2.6182
Cl6	2.6567	1.7130	3.9278	2.9805	2.6182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	121.620	C1	C2	Cl6	121.804
C2	C1	F3	123.781	C2	C1	F4	123.475
F3	C1	F4	112.745	F5	C2	Cl6	116.576

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

using model chemistry: wB97X-D/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	0.591
2	C	0.081
3	F	-0.260
4	F	-0.258
5	F	-0.255
6	Cl	0.100

	x	y	z	Total
	0.268	-0.250	0.000	0.366
CHELPG
AIM
ESP

	x	y	z
x	5.809	0.885	0.000
y	0.885	4.572	0.000
z	0.000	0.000	1.767

<r²>	186.581
(<r²>)^1/2	13.659

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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