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	hartrees
Energy at 0K	-835.505131
Energy at 298.15K
HF Energy	-835.505131
Nuclear repulsion energy	292.215817

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'	1767	1747	56.75	20.33	0.33	0.49
2	A'	1273	1258	193.54	0.62	0.51	0.68
3	A'	1164	1151	193.65	0.46	0.55	0.71
4	A'	1025	1013	225.59	4.58	0.35	0.52
5	A'	677	669	3.52	11.21	0.05	0.10
6	A'	499	493	0.98	0.99	0.65	0.78
7	A'	446	441	0.42	2.86	0.23	0.38
8	A'	329	326	1.09	2.28	0.49	0.66
9	A'	181	179	2.18	0.50	0.54	0.70
10	A"	526	521	1.29	6.67	0.75	0.86
11	A"	360	356	0.40	0.12	0.75	0.86
12	A"	162	160	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.681	-0.674
C2	0.000	0.477
F3	-2.007	-0.735
F4	-0.116	-1.872
F5	-0.651	1.650
Cl6	1.709	0.576

	C1	C2	F3	F4	F5	Cl6
C1		1.3373	1.3272	1.3250	2.3239	2.6968
C2	1.3373		2.3448	2.3520	1.3412	1.7115
F3	1.3272	2.3448		2.2063	2.7440	3.9401
F4	1.3250	2.3520	2.2063		3.5623	3.0530
F5	2.3239	1.3412	2.7440	3.5623		2.5923
Cl6	2.6968	1.7115	3.9401	3.0530	2.5923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.359	C1	C2	Cl6	123.924
C2	C1	F3	123.287	C2	C1	F4	124.124
F3	C1	F4	112.590	F5	C2	Cl6	115.717

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

using model chemistry: PBEPBEultrafine/aug-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	0.469
2	C	0.273
3	F	-0.213
4	F	-0.215
5	F	-0.254
6	Cl	-0.061

	x	y	z	Total
	0.362	-0.181	0.000	0.404
CHELPG
AIM
ESP

	x	y	z
x	8.197	1.045	0.000
y	1.045	7.079	0.000
z	0.000	0.000	4.586

<r²>	187.380
(<r²>)^1/2	13.689

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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