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	hartrees
Energy at 0K	-1197.517378
Energy at 298.15K	-1197.520823
HF Energy	-1197.517378
Nuclear repulsion energy	375.232471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3150	3019	0.00
2	A_g	1391	1333	0.00
3	A_g	1291	1238	0.00
4	A_g	1135	1088	0.00
5	A_g	1079	1034	0.00
6	A_g	826	791	0.00
7	A_g	517	496	0.00
8	A_g	373	357	0.00
9	A_g	268	257	0.00
10	A_u	3162	3030	7.21
11	A_u	1303	1248	10.68
12	A_u	1214	1164	30.72
13	A_u	1122	1075	251.59
14	A_u	781	749	224.26
15	A_u	400	383	2.70
16	A_u	368	353	25.76
17	A_u	169	162	0.66
18	A_u	71	68	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.762
C2	0.000	0.000	0.762
H3	1.017	0.000	-1.168
H4	-1.017	0.000	1.168
F5	-0.669	-1.098	-1.206
F6	0.669	1.098	1.206
Cl7	-0.828	1.460	-1.356
Cl8	0.828	-1.460	1.356

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5244	1.0949	2.1817	1.3607	2.3514	1.7802	2.7023
C2	1.5244		2.1817	1.0949	2.3514	1.3607	2.7023	1.7802
H3	1.0949	2.1817		3.0973	2.0128	2.6389	2.3603	2.9216
H4	2.1817	1.0949	3.0973		2.6389	2.0128	2.9216	2.3603
F5	1.3607	2.3514	2.0128	2.6389		3.5266	2.5672	2.9896
F6	2.3514	1.3607	2.6389	2.0128	3.5266		2.9896	2.5672
Cl7	1.7802	2.7023	2.3603	2.9216	2.5672	2.9896		4.3150
Cl8	2.7023	1.7802	2.9216	2.3603	2.9896	2.5672	4.3150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.758	C1	C2	F6	109.045
C1	C2	Cl8	109.477	C2	C1	H3	111.758
C2	C1	F5	109.045	C2	C1	Cl7	109.477
H3	C1	F5	109.633	H3	C1	Cl7	107.975
H4	C2	F6	109.633	H4	C2	Cl8	107.975
F5	C1	Cl7	108.907	F6	C2	Cl8	108.907

All results from a given calculation for CHFClCHClF (ethane, 1,2-dichloro-1,2-difluoro-)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.539
2	C	0.539
3	H	-0.050
4	H	-0.050
5	F	-0.419
6	F	-0.419
7	Cl	-0.069
8	Cl	-0.069

	x	y	z
x	7.420	-1.119	0.962
y	-1.119	9.408	-1.442
z	0.962	-1.442	8.170

<r²>	256.119
(<r²>)^1/2	16.004