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	hartrees
Energy at 0K	-390.609376
Energy at 298.15K
HF Energy	-390.609376
Nuclear repulsion energy	210.890476

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'	1818	1748	30.55	12.28	0.40	0.57
2	A'	1233	1185	158.83	0.46	0.67	0.80
3	A'	1139	1095	166.46	0.30	0.25	0.41
4	A'	984	946	194.11	2.74	0.07	0.13
5	A'	640	615	4.84	12.28	0.15	0.26
6	A'	479	460	2.13	3.12	0.73	0.85
7	A'	422	406	1.29	4.41	0.36	0.53
8	A'	314	302	1.45	4.10	0.67	0.80
9	A'	179	172	4.77	0.90	0.67	0.80
10	A"	541	520	3.58	15.48	0.75	0.86
11	A"	356	342	3.10	0.59	0.75	0.86
12	A"	159	153	0.06	0.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.714	-0.655
C2	0.000	0.476
F3	-2.080	-0.691
F4	-0.167	-1.906
F5	-0.623	1.705
Cl6	1.771	0.536

	C1	C2	F3	F4	F5	Cl6
C1		1.3372	1.3665	1.3656	2.3620	2.7557
C2	1.3372		2.3851	2.3875	1.3785	1.7723
F3	1.3665	2.3851		2.2664	2.8048	4.0420
F4	1.3656	2.3875	2.2664		3.6400	3.1171
F5	2.3620	1.3785	2.8048	3.6400		2.6648
Cl6	2.7557	1.7723	4.0420	3.1171	2.6648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.854	C1	C2	Cl6	124.212
C2	C1	F3	123.804	C2	C1	F4	124.090
F3	C1	F4	112.106	F5	C2	Cl6	114.934

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

using model chemistry: B3LYP/LANL2DZ

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	0.461
2	C	0.004
3	F	-0.174
4	F	-0.173
5	F	-0.162
6	Cl	0.043

	x	y	z	Total
	0.716	-0.073	0.000	0.720
CHELPG
AIM
ESP

	x	y	z
x	6.360	0.872	0.000
y	0.872	4.751	0.000
z	0.000	0.000	1.797

<r²>	161.384
(<r²>)^1/2	12.704

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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