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	hartrees
Energy at 0K	-1396.228359
Energy at 298.15K	-1396.230395
HF Energy	-1396.228359
Nuclear repulsion energy	609.219013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1249	1208	0.00
2	A_g	1019	986	0.00
3	A_g	698	676	0.00
4	A_g	427	413	0.00
5	A_g	354	343	0.00
6	A_g	246	238	0.00
7	A_u	1176	1138	354.02
8	A_u	370	358	0.21
9	A_u	223	215	1.01
10	A_u	66	64	0.19
11	B_g	1165	1128	0.00
12	B_g	537	520	0.00
13	B_g	317	307	0.00
14	B_u	1125	1088	338.21
15	B_u	815	789	397.47
16	B_u	604	584	9.58
17	B_u	426	412	0.10
18	B_u	163	158	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	0.748	0.000
C2	0.237	-0.748	0.000
Cl3	-2.013	0.836	0.000
Cl4	2.013	-0.836	0.000
F5	0.237	1.365	1.087
F6	0.237	1.365	-1.087
F7	-0.237	-1.365	1.087
F8	-0.237	-1.365	-1.087

	C1	C2	Cl3	Cl4	F5	F6	F7	F8
C1		1.5692	1.7784	2.7516	1.3361	1.3361	2.3757	2.3757
C2	1.5692		2.7516	1.7784	2.3757	2.3757	1.3361	1.3361
Cl3	1.7784	2.7516		4.3595	2.5535	2.5535	3.0298	3.0298
Cl4	2.7516	1.7784	4.3595		3.0298	3.0298	2.5535	2.5535
F5	1.3361	2.3757	2.5535	3.0298		2.1734	2.7698	3.5207
F6	1.3361	2.3757	2.5535	3.0298	2.1734		3.5207	2.7698
F7	2.3757	1.3361	3.0298	2.5535	2.7698	3.5207		2.1734
F8	2.3757	1.3361	3.0298	2.5535	3.5207	2.7698	2.1734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	110.407	C1	C2	F7	109.450
C1	C2	F8	109.450	C2	C1	Cl3	110.407
C2	C1	F5	109.450	C2	C1	F6	109.450
Cl3	C1	F5	109.329	Cl3	C1	F6	109.329
Cl4	C2	F7	109.329	Cl4	C2	F8	109.329
F5	C1	F6	108.851	F7	C2	F8	108.851

All results from a given calculation for CF₂ClCF₂Cl (1,2-Dichloro-1,1,2,2-tetrafluoroethane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.894
2	C	0.894
3	Cl	-0.182
4	Cl	-0.182
5	F	-0.356
6	F	-0.356
7	F	-0.356
8	F	-0.356

	x	y	z
x	11.026	-0.849	0.000
y	-0.849	7.845	0.000
z	0.000	0.000	7.471

<r²>	315.752
(<r²>)^1/2	17.769

All results from a given calculation for CF2ClCF2Cl (1,2-Dichloro-1,1,2,2-tetrafluoroethane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₂ClCF₂Cl (1,2-Dichloro-1,1,2,2-tetrafluoroethane)