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	hartrees
Energy at 0K	-836.054032
Energy at 298.15K
HF Energy	-836.054032
Nuclear repulsion energy	293.680915

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'	1827	1769	60.21	19.93	0.33	0.50
2	A'	1324	1282	183.63	0.22	0.50	0.67
3	A'	1206	1168	210.85	0.30	0.24	0.39
4	A'	1053	1019	239.33	4.20	0.21	0.35
5	A'	694	672	4.07	8.53	0.09	0.17
6	A'	512	496	0.99	1.39	0.72	0.84
7	A'	457	442	0.39	2.77	0.32	0.49
8	A'	334	323	1.21	2.45	0.60	0.75
9	A'	183	177	2.50	0.56	0.60	0.75
10	A"	552	535	1.72	9.45	0.75	0.86
11	A"	378	366	0.55	0.28	0.75	0.86
12	A"	169	164	0.05	0.04	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.683	-0.665
C2	0.000	0.474
F3	-2.001	-0.721
F4	-0.127	-1.859
F5	-0.638	1.646
Cl6	1.706	0.562

	C1	C2	F3	F4	F5	Cl6
C1		1.3279	1.3191	1.3172	2.3106	2.6855
C2	1.3279		2.3310	2.3364	1.3342	1.7082
F3	1.3191	2.3310		2.1918	2.7312	3.9228
F4	1.3172	2.3364	2.1918		3.5415	3.0367
F5	2.3106	1.3342	2.7312	3.5415		2.5826
Cl6	2.6855	1.7082	3.9228	3.0367	2.5826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.452	C1	C2	Cl6	123.912
C2	C1	F3	123.431	C2	C1	F4	124.083
F3	C1	F4	112.486	F5	C2	Cl6	115.636

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

using model chemistry: TPSSh/cc-pVTZ

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	0.328
2	C	0.074
3	F	-0.114
4	F	-0.110
5	F	-0.128
6	Cl	-0.049

	x	y	z	Total
	0.268	-0.213	0.000	0.343
CHELPG
AIM
ESP

	x	y	z
x	7.085	0.986	0.000
y	0.986	5.804	0.000
z	0.000	0.000	3.304

<r²>	185.411
(<r²>)^1/2	13.617

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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