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	hartrees
Energy at 0K	-835.821753
Energy at 298.15K
HF Energy	-835.821753
Nuclear repulsion energy	293.608765

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'	1887	1806	62.55	27.05	0.31	0.47
2	A'	1345	1288	184.58	0.39	0.54	0.70
3	A'	1223	1171	213.51	0.34	0.49	0.66
4	A'	1071	1025	248.04	3.22	0.34	0.51
5	A'	702	672	3.56	10.26	0.05	0.10
6	A'	517	495	1.03	1.05	0.72	0.84
7	A'	463	443	0.60	2.77	0.23	0.38
8	A'	341	326	1.37	2.09	0.51	0.67
9	A'	189	181	2.52	0.45	0.54	0.70
10	A"	594	569	2.35	7.62	0.75	0.86
11	A"	384	367	1.15	0.09	0.75	0.86
12	A"	172	164	0.04	0.01	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.686	-0.666
C2	0.000	0.471
F3	-2.002	-0.716
F4	-0.138	-1.861
F5	-0.633	1.643
Cl6	1.710	0.563

	C1	C2	F3	F4	F5	Cl6
C1		1.3279	1.3169	1.3154	2.3096	2.6936
C2	1.3279		2.3280	2.3364	1.3322	1.7130
F3	1.3169	2.3280		2.1880	2.7282	3.9271
F4	1.3154	2.3364	2.1880		3.5393	3.0487
F5	2.3096	1.3322	2.7282	3.5393		2.5804
Cl6	2.6936	1.7130	3.9271	3.0487	2.5804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.503	C1	C2	Cl6	124.209
C2	C1	F3	123.332	C2	C1	F4	124.225
F3	C1	F4	112.443	F5	C2	Cl6	115.288

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	1.299
2	C	-0.045
3	F	-0.388
4	F	-0.368
5	F	-0.452
6	Cl	-0.046

	x	y	z	Total
	0.350	-0.206	0.000	0.406
CHELPG
AIM
ESP

	x	y	z
x	7.574	1.015	0.000
y	1.015	6.558	0.000
z	0.000	0.000	4.274

<r²>	186.018
(<r²>)^1/2	13.639

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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