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	hartrees
Energy at 0K	-835.302019
Energy at 298.15K
HF Energy	-835.302019
Nuclear repulsion energy	291.352370

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'	1793	1768	44.53	11.88	0.41	0.58
2	A'	1331	1312	159.03	0.20	0.47	0.64
3	A'	1210	1194	195.89	0.28	0.22	0.36
4	A'	1035	1021	217.34	4.21	0.17	0.28
5	A'	678	669	5.77	8.90	0.12	0.21
6	A'	498	491	0.81	1.54	0.73	0.84
7	A'	443	437	0.33	2.79	0.38	0.55
8	A'	327	322	0.97	2.91	0.63	0.77
9	A'	180	177	2.47	0.62	0.64	0.78
10	A"	488	481	1.72	10.59	0.75	0.86
11	A"	359	354	0.37	0.38	0.75	0.86
12	A"	162	160	0.02	0.06	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.693	-0.670
C2	0.000	0.480
F3	-2.021	-0.713
F4	-0.129	-1.872
F5	-0.639	1.659
Cl6	1.721	0.557

	C1	C2	F3	F4	F5	Cl6
C1		1.3427	1.3295	1.3277	2.3304	2.7079
C2	1.3427		2.3471	2.3558	1.3416	1.7228
F3	1.3295	2.3471		2.2196	2.7456	3.9521
F4	1.3277	2.3558	2.2196		3.5685	3.0537
F5	2.3304	1.3416	2.7456	3.5685		2.6049
Cl6	2.7079	1.7228	3.9521	3.0537	2.6049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.499	C1	C2	Cl6	123.622
C2	C1	F3	122.881	C2	C1	F4	123.821
F3	C1	F4	113.298	F5	C2	Cl6	115.879

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

using model chemistry: PBEPBEultrafine/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	0.475
2	C	0.054
3	F	-0.195
4	F	-0.191
5	F	-0.204
6	Cl	0.061

	x	y	z	Total
	-0.020	-0.291	0.000	0.291
CHELPG
AIM
ESP

	x	y	z
x	6.609	1.000	0.000
y	1.000	5.283	0.000
z	0.000	0.000	2.561

<r²>	187.488
(<r²>)^1/2	13.693

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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