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	hartrees
Energy at 0K	-1197.042586
Energy at 298.15K	-1197.046004
HF Energy	-1196.718934
Nuclear repulsion energy	373.161030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3158	3158	0.00
2	A_g	1389	1389	0.00
3	A_g	1296	1296	0.00
4	A_g	1126	1126	0.00
5	A_g	1054	1054	0.00
6	A_g	817	817	0.00
7	A_g	510	510	0.00
8	A_g	368	368	0.00
9	A_g	267	267	0.00
10	A_u	3168	3168	6.51
11	A_u	1303	1303	10.55
12	A_u	1221	1221	33.63
13	A_u	1085	1085	244.79
14	A_u	767	767	222.12
15	A_u	394	394	2.58
16	A_u	369	369	26.56
17	A_u	170	170	0.76
18	A_u	72	72	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.764
C2	0.000	0.000	0.764
H3	1.015	0.000	-1.175
H4	-1.015	0.000	1.175
F5	-0.674	-1.112	-1.206
F6	0.674	1.112	1.206
Cl7	-0.844	1.461	-1.363
Cl8	0.844	-1.461	1.363

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5272	1.0947	2.1877	1.3733	2.3603	1.7906	2.7149
C2	1.5272		2.1877	1.0947	2.3603	1.3733	2.7149	1.7906
H3	1.0947	2.1877		3.1043	2.0219	2.6498	2.3716	2.9333
H4	2.1877	1.0947	3.1043		2.6498	2.0219	2.9333	2.3716
F5	1.3733	2.3603	2.0219	2.6498		3.5471	2.5831	3.0049
F6	2.3603	1.3733	2.6498	2.0219	3.5471		3.0049	2.5831
Cl7	1.7906	2.7149	2.3716	2.9333	2.5831	3.0049		4.3384
Cl8	2.7149	1.7906	2.9333	2.3716	3.0049	2.5831	4.3384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.046	C1	C2	F6	108.812
C1	C2	Cl8	109.567	C2	C1	H3	112.046
C2	C1	F5	108.812	C2	C1	Cl7	109.567
H3	C1	F5	109.497	H3	C1	Cl7	108.125
H4	C2	F6	109.497	H4	C2	Cl8	108.125
F5	C1	Cl7	108.739	F6	C2	Cl8	108.739

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

using model chemistry: B2PLYP/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	0.628
2	C	0.628
3	H	-0.124
4	H	-0.124
5	F	-0.446
6	F	-0.446
7	Cl	-0.059
8	Cl	-0.059

	x	y	z
x	7.489	-1.145	0.992
y	-1.145	9.519	-1.444
z	0.992	-1.444	8.203

<r²>	258.959
(<r²>)^1/2	16.092