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	hartrees
Energy at 0K	-1190.858707
Energy at 298.15K	-1190.861751
HF Energy	-1190.858707
Nuclear repulsion energy	365.260632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3054	0.60
2	A	1366	1353	4.32
3	A	1233	1221	10.24
4	A	1113	1103	166.38
5	A	1021	1011	39.48
6	A	718	711	79.43
7	A	388	385	9.73
8	A	268	265	0.62
9	A	149	148	1.65
10	A	73	72	0.66
11	B	3096	3068	6.08
12	B	1302	1290	0.82
13	B	1179	1168	26.72
14	B	1075	1065	9.79
15	B	687	681	108.64
16	B	385	382	16.34
17	B	331	328	12.19
18	B	298	295	9.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.226	0.729	0.456
C2	0.226	-0.729	0.456
H3	-1.310	0.838	0.321
H4	1.310	-0.838	0.321
F5	0.226	1.338	1.624
F6	-0.226	-1.338	1.624
Cl7	0.580	1.579	-1.040
Cl8	-0.580	-1.579	-1.040

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5268	1.0979	2.1983	1.3923	2.3741	1.9002	2.7737
C2	1.5268		2.1983	1.0979	2.3741	1.3923	2.7737	1.9002
H3	1.0979	2.1983		3.1098	2.0756	2.7581	2.4442	2.8680
H4	2.1983	1.0979	3.1098		2.7581	2.0756	2.8680	2.4442
F5	1.3923	2.3741	2.0756	2.7581		2.7136	2.6982	4.0320
F6	2.3741	1.3923	2.7581	2.0756	2.7136		4.0320	2.6982
Cl7	1.9002	2.7737	2.4442	2.8680	2.6982	4.0320		3.3654
Cl8	2.7737	1.9002	2.8680	2.4442	4.0320	2.6982	3.3654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.743	C1	C2	F6	108.754
C1	C2	Cl8	107.569	C2	C1	H3	112.743
C2	C1	F5	108.754	C2	C1	Cl7	107.569
H3	C1	F5	112.386	H3	C1	Cl7	106.113
H4	C2	F6	112.386	H4	C2	Cl8	106.113
F5	C1	Cl7	109.090	F6	C2	Cl8	109.090

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

using model chemistry: PBEPBE/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	-0.109
2	C	-0.109
3	H	0.296
4	H	0.296
5	F	-0.201
6	F	-0.201
7	Cl	0.014
8	Cl	0.014

	x	y	z	Total
	0.000	0.000	0.989	0.989
CHELPG
AIM
ESP

	x	y	z
x	4.351	1.099	0.000
y	1.099	5.729	0.000
z	0.000	0.000	7.152

<r²>	258.778
(<r²>)^1/2	16.087