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	hartrees
Energy at 0K	-1197.501051
Energy at 298.15K	-1197.504513
HF Energy	-1197.501051
Nuclear repulsion energy	378.212525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3023	0.10
2	A	1403	1342	9.14
3	A	1303	1247	12.98
4	A	1145	1096	178.30
5	A	1087	1039	120.35
6	A	843	807	96.97
7	A	465	444	1.18
8	A	309	295	1.37
9	A	159	152	0.59
10	A	76	73	0.71
11	B	3172	3034	7.52
12	B	1341	1283	7.20
13	B	1244	1190	23.86
14	B	1105	1057	32.86
15	B	837	800	105.18
16	B	433	414	10.99
17	B	389	372	8.60
18	B	332	318	13.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.227	0.728	0.397
C2	0.227	-0.728	0.397
H3	-1.313	0.808	0.365
H4	1.313	-0.808	0.365
F5	0.227	1.292	1.549
F6	-0.227	-1.292	1.549
Cl7	0.449	1.600	-0.982
Cl8	-0.449	-1.600	-0.982

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5241	1.0896	2.1744	1.3611	2.3251	1.7660	2.7145
C2	1.5241		2.1744	1.0896	2.3251	1.3611	2.7145	1.7660
H3	1.0896	2.1744		3.0829	2.0017	2.6440	2.3553	2.8911
H4	2.1744	1.0896	3.0829		2.6440	2.0017	2.8911	2.3553
F5	1.3611	2.3251	2.0017	2.6440		2.6228	2.5596	3.9022
F6	2.3251	1.3611	2.6440	2.0017	2.6228		3.9022	2.5596
Cl7	1.7660	2.7145	2.3553	2.8911	2.5596	3.9022		3.3246
Cl8	2.7145	1.7660	2.8911	2.3553	3.9022	2.5596	3.3246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.517	C1	C2	F6	107.259
C1	C2	Cl8	110.980	C2	C1	H3	111.517
C2	C1	F5	107.259	C2	C1	Cl7	110.980
H3	C1	F5	109.027	H3	C1	Cl7	108.816
H4	C2	F6	109.027	H4	C2	Cl8	108.816
F5	C1	Cl7	109.192	F6	C2	Cl8	109.192

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

using model chemistry: B1B95/6-31+G**

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	-0.066
2	C	-0.066
3	H	0.225
4	H	0.225
5	F	-0.228
6	F	-0.228
7	Cl	0.070
8	Cl	0.070

	x	y	z	Total
	0.000	0.000	-0.590	0.590
CHELPG
AIM
ESP

	x	y	z
x	6.065	0.682	0.000
y	0.682	7.509	0.000
z	0.000	0.000	7.885

<r²>	245.031
(<r²>)^1/2	15.653