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	hartrees
Energy at 0K	-831.063395
Energy at 298.15K
HF Energy	-830.867209
Nuclear repulsion energy	287.554822

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'	1864	1864	38.69	6.06	0.37	0.54
2	A'	1368	1368	105.37	0.72	0.50	0.66
3	A'	1245	1245	142.96	0.71	0.55	0.71
4	A'	1010	1010	157.36	1.79	0.22	0.36
5	A'	656	656	10.67	10.08	0.15	0.26
6	A'	506	506	1.40	2.29	0.75	0.86
7	A'	423	423	1.24	5.30	0.33	0.50
8	A'	313	313	1.00	3.32	0.70	0.83
9	A'	186	186	4.67	0.70	0.71	0.83
10	A"	603	603	6.36	14.03	0.75	0.86
11	A"	383	383	2.57	0.51	0.75	0.86
12	A"	170	170	0.00	0.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.765	-0.571
C2	0.000	0.505
F3	-2.115	-0.531
F4	-0.279	-1.827
F5	-0.486	1.771
Cl6	1.795	0.334

	C1	C2	F3	F4	F5	Cl6
C1		1.3201	1.3508	1.3466	2.3589	2.7149
C2	1.3201		2.3550	2.3486	1.3564	1.8030
F3	1.3508	2.3550		2.2473	2.8202	4.0043
F4	1.3466	2.3486	2.2473		3.6043	2.9952
F5	2.3589	1.3564	2.8202	3.6043		2.6959
Cl6	2.7149	1.8030	4.0043	2.9952	2.6959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	123.604	C1	C2	Cl6	119.962
C2	C1	F3	123.696	C2	C1	F4	123.454
F3	C1	F4	112.851	F5	C2	Cl6	116.434

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	0.613
2	C	0.003
3	F	-0.257
4	F	-0.255
5	F	-0.242
6	Cl	0.138

	x	y	z	Total
	-0.227	-0.206	0.000	0.307
CHELPG
AIM
ESP

	x	y	z
x	6.164	0.615	-0.000
y	0.615	4.241	0.000
z	-0.000	0.000	1.440

<r²>	191.999
(<r²>)^1/2	13.856

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-)