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	hartrees
Energy at 0K	-824.990850
Energy at 298.15K
HF Energy	-824.920615
Nuclear repulsion energy	283.054399

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'	1818	1818	15.50	4.72	0.53	0.69
2	A'	1471	1471	24.59	0.35	0.57	0.72
3	A'	1350	1350	102.78	1.11	0.54	0.70
4	A'	1077	1077	101.79	0.89	0.66	0.80
5	A'	690	690	10.04	8.13	0.13	0.22
6	A'	481	481	1.54	2.53	0.70	0.83
7	A'	440	440	1.50	2.97	0.34	0.50
8	A'	306	306	0.50	3.07	0.64	0.78
9	A'	158	158	1.75	0.44	0.67	0.80
10	A"	464	464	3.21	6.05	0.75	0.86
11	A"	338	338	0.58	1.71	0.75	0.86
12	A"	160	160	0.19	0.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.776	-0.606
C2	0.000	0.526
F3	-2.145	-0.568
F4	-0.266	-1.873
F5	-0.489	1.797
Cl6	1.809	0.369

	C1	C2	F3	F4	F5	Cl6
C1		1.3719	1.3698	1.3652	2.4199	2.7622
C2	1.3719		2.4074	2.4129	1.3620	1.8157
F3	1.3698	2.4074		2.2874	2.8867	4.0632
F4	1.3652	2.4129	2.2874		3.6762	3.0545
F5	2.4199	1.3620	2.8867	3.6762		2.7055
Cl6	2.7622	1.8157	4.0632	3.0545	2.7055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	124.536	C1	C2	Cl6	119.471
C2	C1	F3	122.823	C2	C1	F4	123.664
F3	C1	F4	113.513	F5	C2	Cl6	115.993

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

using model chemistry: B2PLYP/STO-3G

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	0.188
2	C	0.081
3	F	-0.057
4	F	-0.053
5	F	-0.038
6	Cl	-0.121

	x	y	z	Total
	-1.518	-0.206	0.000	1.532
CHELPG
AIM
ESP

	x	y	z
x	4.553	0.602	0.000
y	0.602	3.367	0.000
z	0.000	0.000	0.467

<r²>	194.794
(<r²>)^1/2	13.957

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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