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	hartrees
Energy at 0K	-1197.326022
Energy at 298.15K	-1197.329461
HF Energy	-1197.326022
Nuclear repulsion energy	376.320254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3011	0.57
2	A	1386	1337	12.56
3	A	1270	1226	8.53
4	A	1138	1098	193.87
5	A	1074	1037	98.69
6	A	824	795	91.83
7	A	456	440	2.04
8	A	308	297	1.16
9	A	163	157	0.73
10	A	76	73	0.61
11	B	3131	3022	12.09
12	B	1321	1275	5.28
13	B	1205	1163	29.86
14	B	1103	1064	30.55
15	B	816	787	108.35
16	B	429	414	11.01
17	B	386	372	7.26
18	B	328	317	11.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.223	0.731	0.405
C2	0.223	-0.731	0.405
H3	-1.318	0.817	0.352
H4	1.318	-0.817	0.352
F5	0.223	1.299	1.557
F6	-0.223	-1.299	1.557
Cl7	0.468	1.602	-0.988
Cl8	-0.468	-1.602	-0.988

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5287	1.0995	2.1846	1.3597	2.3344	1.7825	2.7286
C2	1.5287		2.1846	1.0995	2.3344	1.3597	2.7286	1.7825
H3	1.0995	2.1846		3.1008	2.0149	2.6697	2.3673	2.8928
H4	2.1846	1.0995	3.1008		2.6697	2.0149	2.8928	2.3673
F5	1.3597	2.3344	2.0149	2.6697		2.6366	2.5745	3.9210
F6	2.3344	1.3597	2.6697	2.0149	2.6366		3.9210	2.5745
Cl7	1.7825	2.7286	2.3673	2.8928	2.5745	3.9210		3.3390
Cl8	2.7286	1.7825	2.8928	2.3673	3.9210	2.5745	3.3390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.403	C1	C2	F6	107.695
C1	C2	Cl8	110.753	C2	C1	H3	111.403
C2	C1	F5	107.695	C2	C1	Cl7	110.753
H3	C1	F5	109.575	H3	C1	Cl7	108.100
H4	C2	F6	109.575	H4	C2	Cl8	108.100
F5	C1	Cl7	109.296	F6	C2	Cl8	109.296

All results from a given calculation for CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR)

using model chemistry: B3PW91/cc-pVDZ

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	0.153
2	C	0.153
3	H	0.100
4	H	0.100
5	F	-0.178
6	F	-0.178
7	Cl	-0.075
8	Cl	-0.075

	x	y	z	Total
	0.000	0.000	-0.142	0.142
CHELPG
AIM
ESP

	x	y	z
x	4.904	0.682	0.000
y	0.682	6.240	0.000
z	0.000	0.000	6.865

<r²>	246.612
(<r²>)^1/2	15.704