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	hartrees
Energy at 0K	-831.208339
Energy at 298.15K
HF Energy	-830.985547
Nuclear repulsion energy	290.639299

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'	1848	1848	35.44	8.81	0.36	0.53
2	A'	1371	1371	107.11	0.30	0.58	0.73
3	A'	1236	1236	127.73	0.09	0.42	0.59
4	A'	1044	1044	166.85	2.95	0.18	0.31
5	A'	675	675	5.52	8.87	0.14	0.25
6	A'	512	512	1.13	2.24	0.75	0.86
7	A'	447	447	0.82	2.75	0.35	0.51
8	A'	327	327	0.96	3.00	0.67	0.81
9	A'	190	190	4.49	0.45	0.65	0.79
10	A"	604	604	4.39	13.93	0.75	0.86
11	A"	393	393	2.85	0.16	0.75	0.86
12	A"	174	174	0.06	0.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.696	-0.635
C2	0.000	0.492
F3	-2.045	-0.685
F4	-0.125	-1.855
F5	-0.612	1.711
Cl6	1.718	0.489

	C1	C2	F3	F4	F5	Cl6
C1		1.3239	1.3502	1.3473	2.3476	2.6622
C2	1.3239		2.3595	2.3500	1.3644	1.7178
F3	1.3502	2.3595		2.2485	2.7926	3.9417
F4	1.3473	2.3500	2.2485		3.5994	2.9813
F5	2.3476	1.3644	2.7926	3.5994		2.6307
Cl6	2.6622	1.7178	3.9417	2.9813	2.6307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	121.671	C1	C2	Cl6	121.606
C2	C1	F3	123.846	C2	C1	F4	123.221
F3	C1	F4	112.933	F5	C2	Cl6	116.723

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

using model chemistry: B2PLYP/3-21G*

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	0.589
2	C	0.099
3	F	-0.260
4	F	-0.259
5	F	-0.255
6	Cl	0.086

	x	y	z	Total
	0.260	-0.226	0.000	0.345
CHELPG
AIM
ESP

	x	y	z
x	5.857	0.834	0.000
y	0.834	4.592	-0.000
z	0.000	-0.000	1.747

<r²>	187.859
(<r²>)^1/2	13.706

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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