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	hartrees
Energy at 0K	-1197.666235
Energy at 298.15K	-1197.669620
HF Energy	-1197.666235
Nuclear repulsion energy	374.303747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3114	2998	0.00
2	A_g	1394	1341	0.00
3	A_g	1301	1252	0.00
4	A_g	1107	1066	0.00
5	A_g	1061	1021	0.00
6	A_g	803	773	0.00
7	A_g	513	494	0.00
8	A_g	365	352	0.00
9	A_g	265	255	0.00
10	A_u	3127	3010	9.13
11	A_u	1321	1272	10.61
12	A_u	1228	1182	35.60
13	A_u	1103	1062	253.87
14	A_u	748	720	231.03
15	A_u	395	380	1.87
16	A_u	370	356	25.75
17	A_u	171	164	0.84
18	A_u	68	66	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.006	-0.766
C2	0.006	0.006	0.766
H3	1.007	0.001	-1.161
H4	-1.007	-0.001	1.161
F5	-0.664	-1.107	-1.209
F6	0.664	1.107	1.209
Cl7	-0.828	1.459	-1.371
Cl8	0.828	-1.459	1.371

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5324	1.0882	2.1718	1.3572	2.3647	1.7852	2.7154
C2	1.5324		2.1718	1.0882	2.3647	1.3572	2.7154	1.7852
H3	1.0882	2.1718		3.0747	2.0064	2.6383	2.3536	2.9281
H4	2.1718	1.0882	3.0747		2.6383	2.0064	2.9281	2.3536
F5	1.3572	2.3647	2.0064	2.6383		3.5382	2.5765	3.0012
F6	2.3647	1.3572	2.6383	2.0064	3.5382		3.0012	2.5765
Cl7	1.7852	2.7154	2.3536	2.9281	2.5765	3.0012		4.3327
Cl8	2.7154	1.7852	2.9281	2.3536	3.0012	2.5765	4.3327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.804	C1	C2	F6	109.690
C1	C2	Cl8	109.632	C2	C1	H3	110.804
C2	C1	F5	109.690	C2	C1	Cl7	109.632
H3	C1	F5	109.777	H3	C1	Cl7	107.501
H4	C2	F6	109.777	H4	C2	Cl8	107.501
F5	C1	Cl7	109.400	F6	C2	Cl8	109.400

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

using model chemistry: B3LYP/Def2TZVPP

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	0.167
2	C	0.167
3	H	0.125
4	H	0.125
5	F	-0.186
6	F	-0.186
7	Cl	-0.106
8	Cl	-0.106

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	6.595	-1.276	0.977
y	-1.276	8.743	-1.548
z	0.977	-1.548	7.297

<r²>	257.521
(<r²>)^1/2	16.047