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	hartrees
Energy at 0K	-836.005539
Energy at 298.15K
HF Energy	-836.005539
Nuclear repulsion energy	293.251697

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'	1840	1778	60.24	20.58	0.31	0.48
2	A'	1328	1283	187.17	0.14	0.25	0.40
3	A'	1207	1166	231.91	0.22	0.38	0.56
4	A'	1050	1014	258.10	3.81	0.17	0.30
5	A'	694	670	4.95	7.96	0.13	0.23
6	A'	517	500	1.03	1.80	0.72	0.84
7	A'	457	441	0.32	2.84	0.41	0.58
8	A'	340	328	1.54	2.83	0.63	0.78
9	A'	189	183	3.29	0.73	0.67	0.80
10	A"	572	553	3.28	12.43	0.75	0.86
11	A"	378	365	1.11	0.60	0.75	0.86
12	A"	170	164	0.07	0.11	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.693	-0.659
C2	0.000	0.472
F3	-2.011	-0.700
F4	-0.149	-1.859
F5	-0.623	1.651
Cl6	1.718	0.547

	C1	C2	F3	F4	F5	Cl6
C1		1.3264	1.3186	1.3172	2.3111	2.6957
C2	1.3264		2.3274	2.3350	1.3338	1.7196
F3	1.3186	2.3274		2.1934	2.7298	3.9318
F4	1.3172	2.3350	2.1934		3.5414	3.0445
F5	2.3111	1.3338	2.7298	3.5414		2.5887
Cl6	2.6957	1.7196	3.9318	3.0445	2.5887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.634	C1	C2	Cl6	123.998
C2	C1	F3	123.271	C2	C1	F4	124.085
F3	C1	F4	112.644	F5	C2	Cl6	115.368

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

using model chemistry: B3LYPultrafine/6-311G*

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	0.461
2	C	0.030
3	F	-0.162
4	F	-0.160
5	F	-0.175
6	Cl	0.006

	x	y	z	Total
	0.232	-0.302	0.000	0.381
CHELPG
AIM
ESP

	x	y	z
x	6.565	0.985	0.000
y	0.985	4.996	0.000
z	0.000	0.000	2.450

<r²>	186.381
(<r²>)^1/2	13.652

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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