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	hartrees
Energy at 0K	-835.218999
Energy at 298.15K
HF Energy	-835.218999
Nuclear repulsion energy	288.138744

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'	1884	1801	33.54	10.98	0.35	0.52
2	A'	1339	1280	128.06	0.44	0.52	0.68
3	A'	1220	1167	159.43	0.11	0.49	0.66
4	A'	1039	993	196.14	2.13	0.12	0.22
5	A'	669	640	6.44	10.44	0.14	0.25
6	A'	498	476	1.72	2.45	0.75	0.86
7	A'	440	421	1.14	3.55	0.37	0.54
8	A'	324	310	1.37	3.58	0.67	0.80
9	A'	183	175	4.30	0.72	0.67	0.80
10	A"	566	541	3.55	13.75	0.75	0.86
11	A"	373	356	4.04	0.35	0.75	0.86
12	A"	166	159	0.05	0.07	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.710	-0.648
C2	0.000	0.470
F3	-2.062	-0.675
F4	-0.163	-1.884
F5	-0.620	1.685
Cl6	1.757	0.525

	C1	C2	F3	F4	F5	Cl6
C1		1.3250	1.3522	1.3512	2.3347	2.7317
C2	1.3250		2.3589	2.3598	1.3633	1.7575
F3	1.3522	2.3589		2.2510	2.7659	4.0030
F4	1.3512	2.3598	2.2510		3.5976	3.0804
F5	2.3347	1.3633	2.7659	3.5976		2.6440
Cl6	2.7317	1.7575	4.0030	3.0804	2.6440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.560	C1	C2	Cl6	124.200
C2	C1	F3	123.551	C2	C1	F4	123.706
F3	C1	F4	112.743	F5	C2	Cl6	115.240

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

using model chemistry: PBE1PBE/6-31G

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	0.591
2	C	-0.006
3	F	-0.263
4	F	-0.264
5	F	-0.266
6	Cl	0.207

	x	y	z	Total
	0.446	-0.166	0.000	0.476
CHELPG
AIM
ESP

	x	y	z
x	6.277	0.881	0.000
y	0.881	4.715	0.000
z	0.000	0.000	1.843

<r²>	192.100
(<r²>)^1/2	13.860

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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