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	hartrees
Energy at 0K	-835.948784
Energy at 298.15K
HF Energy	-835.948784
Nuclear repulsion energy	292.116878

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'	1834	1774	55.21	22.09	0.32	0.49
2	A'	1300	1258	187.89	0.65	0.56	0.71
3	A'	1185	1146	199.60	0.41	0.52	0.69
4	A'	1043	1009	241.97	3.46	0.33	0.50
5	A'	684	662	3.22	11.35	0.05	0.10
6	A'	502	486	1.05	1.16	0.74	0.85
7	A'	452	437	0.70	2.82	0.23	0.38
8	A'	329	318	1.19	2.25	0.51	0.68
9	A'	179	173	2.51	0.45	0.55	0.71
10	A"	542	524	1.81	6.83	0.75	0.86
11	A"	370	358	0.79	0.09	0.75	0.86
12	A"	167	162	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.682	-0.673
C2	0.000	0.473
F3	-2.008	-0.736
F4	-0.120	-1.874
F5	-0.650	1.648
Cl6	1.711	0.580

	C1	C2	F3	F4	F5	Cl6
C1		1.3338	1.3274	1.3256	2.3216	2.7007
C2	1.3338		2.3433	2.3501	1.3426	1.7141
F3	1.3274	2.3433		2.2046	2.7431	3.9441
F4	1.3256	2.3501	2.2046		3.5616	3.0611
F5	2.3216	1.3426	2.7431	3.5616		2.5912
Cl6	2.7007	1.7141	3.9441	3.0611	2.5912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.315	C1	C2	Cl6	124.297
C2	C1	F3	123.419	C2	C1	F4	124.178
F3	C1	F4	112.403	F5	C2	Cl6	115.389

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

using model chemistry: TPSSh/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	1.311
2	C	0.037
3	F	-0.402
4	F	-0.381
5	F	-0.472
6	Cl	-0.093

	x	y	z	Total
	0.401	-0.175	0.000	0.438
CHELPG
AIM
ESP

	x	y	z
x	7.824	1.023	0.000
y	1.023	6.759	0.000
z	0.000	0.000	4.308

<r²>	187.550
(<r²>)^1/2	13.695

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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