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	hartrees
Energy at 0K	-835.912222
Energy at 298.15K
HF Energy	-835.912222
Nuclear repulsion energy	292.554528

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'	1856	1800	54.69	18.21	0.35	0.51
2	A'	1349	1308	169.20	0.07	0.34	0.51
3	A'	1223	1186	228.51	0.26	0.29	0.45
4	A'	1055	1023	244.06	3.36	0.19	0.32
5	A'	694	674	4.60	8.07	0.11	0.21
6	A'	515	499	0.93	1.66	0.73	0.84
7	A'	456	442	0.25	2.95	0.36	0.53
8	A'	335	325	1.29	2.71	0.63	0.78
9	A'	186	180	2.96	0.65	0.65	0.79
10	A"	569	552	2.56	12.69	0.75	0.86
11	A"	383	372	0.98	0.38	0.75	0.86
12	A"	170	165	0.04	0.07	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.697	-0.658
C2	0.000	0.478
F3	-2.018	-0.699
F4	-0.152	-1.859
F5	-0.619	1.662
Cl6	1.722	0.538

	C1	C2	F3	F4	F5	Cl6
C1		1.3327	1.3216	1.3194	2.3210	2.6985
C2	1.3327		2.3362	2.3427	1.3357	1.7235
F3	1.3216	2.3362		2.1972	2.7443	3.9394
F4	1.3194	2.3427	2.1972		3.5522	3.0429
F5	2.3210	1.3357	2.7443	3.5522		2.5973
Cl6	2.6985	1.7235	3.9394	3.0429	2.5973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.871	C1	C2	Cl6	123.496
C2	C1	F3	123.315	C2	C1	F4	124.087
F3	C1	F4	112.598	F5	C2	Cl6	115.633

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

using model chemistry: B3LYPultrafine/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	0.343
2	C	0.031
3	F	-0.119
4	F	-0.113
5	F	-0.128
6	Cl	-0.014

	x	y	z	Total
	0.220	-0.232	0.000	0.320
CHELPG
AIM
ESP

	x	y	z
x	6.323	0.958	0.000
y	0.958	4.947	0.000
z	0.000	0.000	2.363

<r²>	186.579
(<r²>)^1/2	13.659

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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