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	hartrees
Energy at 0K	-1197.266345
Energy at 298.15K	-1197.269804
HF Energy	-1197.266345
Nuclear repulsion energy	376.473127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3001	0.54
2	A	1410	1351	10.93
3	A	1308	1254	15.75
4	A	1152	1104	216.46
5	A	1086	1041	48.44
6	A	833	799	94.56
7	A	457	438	2.93
8	A	312	299	1.19
9	A	163	156	0.70
10	A	79	76	0.65
11	B	3142	3012	14.51
12	B	1355	1298	6.89
13	B	1241	1190	30.73
14	B	1127	1080	24.49
15	B	820	786	116.19
16	B	436	417	11.44
17	B	387	371	7.50
18	B	331	317	11.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.222	0.732	0.397
C2	0.222	-0.732	0.397
H3	-1.310	0.818	0.339
H4	1.310	-0.818	0.339
F5	0.222	1.285	1.555
F6	-0.222	-1.285	1.555
Cl7	0.478	1.613	-0.983
Cl8	-0.478	-1.613	-0.983

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5295	1.0928	2.1795	1.3577	2.3258	1.7813	2.7330
C2	1.5295		2.1795	1.0928	2.3258	1.3577	2.7330	1.7813
H3	1.0928	2.1795		3.0880	2.0109	2.6619	2.3618	2.8889
H4	2.1795	1.0928	3.0880		2.6619	2.0109	2.8889	2.3618
F5	1.3577	2.3258	2.0109	2.6619		2.6089	2.5722	3.9158
F6	2.3258	1.3577	2.6619	2.0109	2.6089		3.9158	2.5722
Cl7	1.7813	2.7330	2.3618	2.8889	2.5722	3.9158		3.3644
Cl8	2.7330	1.7813	2.8889	2.3618	3.9158	2.5722	3.3644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.342	C1	C2	F6	107.182
C1	C2	Cl8	111.050	C2	C1	H3	111.342
C2	C1	F5	107.182	C2	C1	Cl7	111.050
H3	C1	F5	109.819	H3	C1	Cl7	108.117
H4	C2	F6	109.819	H4	C2	Cl8	108.117
F5	C1	Cl7	109.317	F6	C2	Cl8	109.317

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

using model chemistry: B3PW91/6-31G**

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	0.073
2	C	0.073
3	H	0.195
4	H	0.195
5	F	-0.257
6	F	-0.257
7	Cl	-0.012
8	Cl	-0.012

	x	y	z	Total
	0.000	0.000	0.001	0.001
CHELPG
AIM
ESP

	x	y	z
x	5.014	0.767	0.000
y	0.767	6.443	0.000
z	0.000	0.000	6.883

<r²>	246.847
(<r²>)^1/2	15.711