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	hartrees
Energy at 0K	-1197.642965
Energy at 298.15K	-1197.646438
HF Energy	-1197.642965
Nuclear repulsion energy	378.344476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3012	0.10
2	A	1412	1351	10.69
3	A	1304	1247	7.43
4	A	1146	1096	201.90
5	A	1079	1033	102.01
6	A	835	799	96.79
7	A	463	443	1.73
8	A	308	294	1.42
9	A	160	154	0.80
10	A	74	71	0.74
11	B	3161	3024	8.92
12	B	1357	1299	5.52
13	B	1239	1185	26.80
14	B	1106	1058	34.58
15	B	829	793	100.30
16	B	437	418	13.23
17	B	391	374	8.06
18	B	330	316	12.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.219	0.729	0.403
C2	0.219	-0.729	0.403
H3	-1.300	0.819	0.346
H4	1.300	-0.819	0.346
F5	0.219	1.297	1.550
F6	-0.219	-1.297	1.550
Cl7	0.486	1.583	-0.984
Cl8	-0.486	-1.583	-0.984

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5225	1.0865	2.1701	1.3529	2.3285	1.7746	2.7091
C2	1.5225		2.1701	1.0865	2.3285	1.3529	2.7091	1.7746
H3	1.0865	2.1701		3.0738	1.9970	2.6646	2.3537	2.8637
H4	2.1701	1.0865	3.0738		2.6646	1.9970	2.8637	2.3537
F5	1.3529	2.3285	1.9970	2.6646		2.6315	2.5638	3.9003
F6	2.3285	1.3529	2.6646	1.9970	2.6315		3.9003	2.5638
Cl7	1.7746	2.7091	2.3537	2.8637	2.5638	3.9003		3.3111
Cl8	2.7091	1.7746	2.8637	2.3537	3.9003	2.5638	3.3111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.463	C1	C2	F6	108.003
C1	C2	Cl8	110.266	C2	C1	H3	111.463
C2	C1	F5	108.003	C2	C1	Cl7	110.266
H3	C1	F5	109.414	H3	C1	Cl7	108.291
H4	C2	F6	109.414	H4	C2	Cl8	108.291
F5	C1	Cl7	109.383	F6	C2	Cl8	109.383

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

using model chemistry: B1B95/TZVP

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	0.033
2	C	0.033
3	H	0.184
4	H	0.184
5	F	-0.163
6	F	-0.163
7	Cl	-0.053
8	Cl	-0.053

	x	y	z	Total
	0.000	0.000	-0.529	0.529
CHELPG
AIM
ESP

	x	y	z
x	5.582	0.734	0.000
y	0.734	6.907	0.000
z	0.000	0.000	7.516

<r²>	244.507
(<r²>)^1/2	15.637