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	hartrees
Energy at 0K	-836.044876
Energy at 298.15K
HF Energy	-836.044876
Nuclear repulsion energy	292.998353

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'	1824	1758	56.23	20.15	0.32	0.48
2	A'	1316	1269	203.21	0.09	0.35	0.52
3	A'	1199	1156	230.97	0.37	0.27	0.42
4	A'	1048	1010	256.21	4.70	0.16	0.28
5	A'	692	667	4.63	9.15	0.10	0.18
6	A'	514	495	1.17	1.80	0.73	0.84
7	A'	456	439	0.31	3.39	0.36	0.53
8	A'	338	326	1.48	2.85	0.65	0.78
9	A'	187	180	2.90	0.67	0.63	0.77
10	A"	543	523	2.33	9.92	0.75	0.86
11	A"	372	359	0.60	0.40	0.75	0.86
12	A"	167	161	0.08	0.06	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.689	-0.663
C2	0.000	0.472
F3	-2.009	-0.710
F4	-0.140	-1.862
F5	-0.633	1.648
Cl6	1.716	0.556

	C1	C2	F3	F4	F5	Cl6
C1		1.3280	1.3208	1.3193	2.3117	2.6967
C2	1.3280		2.3317	2.3385	1.3355	1.7182
F3	1.3208	2.3317		2.1958	2.7311	3.9350
F4	1.3193	2.3385	2.1958		3.5448	3.0481
F5	2.3117	1.3355	2.7311	3.5448		2.5907
Cl6	2.6967	1.7182	3.9350	3.0481	2.5907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.432	C1	C2	Cl6	124.066
C2	C1	F3	123.354	C2	C1	F4	124.098
F3	C1	F4	112.548	F5	C2	Cl6	115.502

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

using model chemistry: TPSSh/TZVP

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	0.351
2	C	0.058
3	F	-0.127
4	F	-0.129
5	F	-0.129
6	Cl	-0.024

	x	y	z	Total
	0.418	-0.213	0.000	0.469
CHELPG
AIM
ESP

	x	y	z
x	6.832	0.951	0.000
y	0.951	5.576	0.000
z	0.000	0.000	3.165

<r²>	186.592
(<r²>)^1/2	13.660

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

using model chemistry: TPSSh/TZVP

States and conformations

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