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	hartrees
Energy at 0K	-98.742815
Energy at 298.15K
HF Energy	-98.742815
Nuclear repulsion energy	125.773793

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'	1808	1752	58.00	23.48	0.34	0.51
2	A'	1324	1284	185.64	0.15	0.29	0.45
3	A'	1203	1166	230.05	0.32	0.25	0.40
4	A'	1045	1013	256.57	3.92	0.18	0.31
5	A'	684	663	4.28	10.55	0.09	0.17
6	A'	504	489	1.16	1.93	0.73	0.85
7	A'	449	436	0.36	3.41	0.34	0.51
8	A'	332	321	1.56	2.81	0.62	0.76
9	A'	184	178	2.91	0.69	0.63	0.78
10	A"	505	489	1.79	13.37	0.75	0.86
11	A"	358	347	0.66	0.43	0.75	0.86
12	A"	164	159	0.07	0.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.694	-0.670
C2	0.000	0.476
F3	-2.025	-0.723
F4	-0.138	-1.879
F5	-0.643	1.659
Cl6	1.730	0.568

	C1	C2	F3	F4	F5	Cl6
C1		1.3396	1.3320	1.3305	2.3304	2.7221
C2	1.3396		2.3530	2.3588	1.3473	1.7327
F3	1.3320	2.3530		2.2129	2.7542	3.9708
F4	1.3305	2.3588	2.2129		3.5745	3.0787
F5	2.3304	1.3473	2.7542	3.5745		2.6123
Cl6	2.7221	1.7327	3.9708	3.0787	2.6123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.295	C1	C2	Cl6	124.251
C2	C1	F3	123.459	C2	C1	F4	124.108
F3	C1	F4	112.433	F5	C2	Cl6	115.454

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

using model chemistry: B3LYP/CEP-121G*

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	0.410
2	C	0.128
3	F	-0.170
4	F	-0.167
5	F	-0.185
6	Cl	-0.016

	x	y	z	Total
	0.465	-0.205	0.000	0.508
CHELPG
AIM
ESP

	x	y	z
x	6.852	1.051	0.000
y	1.051	5.626	0.000
z	0.000	0.000	3.101

<r²>	130.835
(<r²>)^1/2	11.438

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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