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	hartrees
Energy at 0K	-1191.579643
Energy at 298.15K	-1191.582962
HF Energy	-1191.579643
Nuclear repulsion energy	373.859030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3020	1.44
2	A	1412	1354	0.86
3	A	1317	1263	18.21
4	A	1118	1073	129.98
5	A	1050	1007	42.16
6	A	797	765	88.89
7	A	433	416	4.15
8	A	289	277	1.14
9	A	162	156	1.35
10	A	77	74	0.65
11	B	3163	3035	8.20
12	B	1350	1295	3.64
13	B	1273	1221	19.52
14	B	1087	1043	12.20
15	B	770	738	111.18
16	B	403	386	8.06
17	B	365	350	17.64
18	B	336	322	10.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.241	0.725	0.412
C2	0.241	-0.725	0.412
H3	-1.329	0.772	0.375
H4	1.329	-0.772	0.375
F5	0.241	1.315	1.582
F6	-0.241	-1.315	1.582
Cl7	0.415	1.600	-1.005
Cl8	-0.415	-1.600	-1.005

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5283	1.0902	2.1696	1.3957	2.3517	1.7901	2.7291
C2	1.5283		2.1696	1.0902	2.3517	1.3957	2.7291	1.7901
H3	1.0902	2.1696		3.0741	2.0535	2.6453	2.3731	2.8927
H4	2.1696	1.0902	3.0741		2.6453	2.0535	2.8927	2.3731
F5	1.3957	2.3517	2.0535	2.6453		2.6728	2.6091	3.9525
F6	2.3517	1.3957	2.6453	2.0535	2.6728		3.9525	2.6091
Cl7	1.7901	2.7291	2.3731	2.8927	2.6091	3.9525		3.3065
Cl8	2.7291	1.7901	2.8927	2.3731	3.9525	2.6091	3.3065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.793	C1	C2	F6	106.993
C1	C2	Cl8	110.408	C2	C1	H3	110.793
C2	C1	F5	106.993	C2	C1	Cl7	110.408
H3	C1	F5	110.797	H3	C1	Cl7	108.500
H4	C2	F6	110.797	H4	C2	Cl8	108.500
F5	C1	Cl7	109.344	F6	C2	Cl8	109.344

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

using model chemistry: B3PW91/3-21G*

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	-0.048
2	C	-0.048
3	H	0.295
4	H	0.295
5	F	-0.258
6	F	-0.258
7	Cl	0.012
8	Cl	0.012

	x	y	z	Total
	0.000	0.000	-0.224	0.224
CHELPG
AIM
ESP

	x	y	z
x	4.459	0.748	0.000
y	0.748	5.900	0.000
z	0.000	0.000	6.661

<r²>	248.720
(<r²>)^1/2	15.771