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	hartrees
Energy at 0K	-1194.910629
Energy at 298.15K	-1194.914399
HF Energy	-1194.910629
Nuclear repulsion energy	379.929949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	2999	0.36
2	A	1547	1409	10.82
3	A	1422	1294	14.60
4	A	1248	1136	235.00
5	A	1165	1060	81.37
6	A	901	820	98.05
7	A	494	449	1.10
8	A	337	307	1.73
9	A	178	162	0.42
10	A	85	77	0.77
11	B	3307	3010	10.29
12	B	1476	1344	8.84
13	B	1350	1229	33.20
14	B	1213	1104	32.28
15	B	894	814	124.52
16	B	473	430	14.33
17	B	423	385	7.76
18	B	360	328	11.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.219	0.729	0.398
C2	0.219	-0.729	0.398
H3	-1.290	0.819	0.346
H4	1.290	-0.819	0.346
F5	0.219	1.285	1.530
F6	-0.219	-1.285	1.530
Cl7	0.479	1.604	-0.971
Cl8	-0.479	-1.604	-0.971

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5232	1.0760	2.1624	1.3348	2.3109	1.7678	2.7178
C2	1.5232		2.1624	1.0760	2.3109	1.3348	2.7178	1.7678
H3	1.0760	2.1624		3.0557	1.9735	2.6410	2.3408	2.8746
H4	2.1624	1.0760	3.0557		2.6410	1.9735	2.8746	2.3408
F5	1.3348	2.3109	1.9735	2.6410		2.6075	2.5343	3.8844
F6	2.3109	1.3348	2.6410	1.9735	2.6075		3.8844	2.5343
Cl7	1.7678	2.7178	2.3408	2.8746	2.5343	3.8844		3.3479
Cl8	2.7178	1.7678	2.8746	2.3408	3.8844	2.5343	3.3479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.443	C1	C2	F6	107.733
C1	C2	Cl8	111.132	C2	C1	H3	111.443
C2	C1	F5	107.733	C2	C1	Cl7	111.132
H3	C1	F5	109.420	H3	C1	Cl7	108.331
H4	C2	F6	109.420	H4	C2	Cl8	108.331
F5	C1	Cl7	108.738	F6	C2	Cl8	108.738

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

using model chemistry: HF/aug-cc-pVTZ

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	0.363
2	C	0.363
3	H	0.343
4	H	0.343
5	F	-0.446
6	F	-0.446
7	Cl	-0.261
8	Cl	-0.261

	x	y	z	Total
	0.000	0.000	-0.396	0.396
CHELPG
AIM
ESP

	x	y	z
x	6.671	0.648	0.000
y	0.648	8.139	0.000
z	0.000	0.000	8.071

<r²>	244.190
(<r²>)^1/2	15.627