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	hartrees
Energy at 0K	-835.948873
Energy at 298.15K
HF Energy	-835.948873
Nuclear repulsion energy	292.139816

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'	1844	1790	57.40	24.22	0.32	0.48
2	A'	1305	1267	182.50	0.58	0.55	0.71
3	A'	1188	1153	205.07	0.37	0.53	0.70
4	A'	1046	1015	242.38	3.36	0.33	0.50
5	A'	687	667	3.37	10.81	0.05	0.10
6	A'	509	493	1.06	1.11	0.73	0.84
7	A'	454	440	0.56	2.93	0.23	0.38
8	A'	335	325	1.35	2.18	0.51	0.67
9	A'	187	181	2.56	0.48	0.55	0.71
10	A"	569	552	2.04	7.33	0.75	0.86
11	A"	373	362	1.20	0.11	0.75	0.86
12	A"	168	163	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.686	-0.671
C2	0.000	0.471
F3	-2.010	-0.726
F4	-0.132	-1.873
F5	-0.643	1.647
Cl6	1.717	0.574

	C1	C2	F3	F4	F5	Cl6
C1		1.3318	1.3254	1.3236	2.3181	2.7058
C2	1.3318		2.3393	2.3474	1.3407	1.7198
F3	1.3254	2.3393		2.2008	2.7382	3.9469
F4	1.3236	2.3474	2.2008		3.5569	3.0667
F5	2.3181	1.3407	2.7382	3.5569		2.5927
Cl6	2.7058	1.7198	3.9469	3.0667	2.5927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.320	C1	C2	Cl6	124.433
C2	C1	F3	123.377	C2	C1	F4	124.264
F3	C1	F4	112.359	F5	C2	Cl6	115.247

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

using model chemistry: B3LYP/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	1.273
2	C	-0.020
3	F	-0.389
4	F	-0.369
5	F	-0.456
6	Cl	-0.039

	x	y	z	Total
	0.448	-0.170	0.000	0.480
CHELPG
AIM
ESP

	x	y	z
x	7.762	1.030	0.000
y	1.030	6.682	0.000
z	0.000	0.000	4.287

<r²>	187.843
(<r²>)^1/2	13.706

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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