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	hartrees
Energy at 0K	-1183.659886
Energy at 298.15K	-1183.662831
HF Energy	-1183.659886
Nuclear repulsion energy	362.878029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3332	2928	0.00
2	A_g	1498	1316	0.00
3	A_g	1330	1169	0.00
4	A_g	1250	1099	0.00
5	A_g	1062	934	0.00
6	A_g	840	738	0.00
7	A_g	514	451	0.00
8	A_g	359	316	0.00
9	A_g	241	212	0.00
10	A_u	3338	2934	1.83
11	A_u	1398	1229	49.22
12	A_u	1276	1122	75.65
13	A_u	1250	1099	57.76
14	A_u	802	705	151.50
15	A_u	385	338	6.42
16	A_u	359	315	21.11
17	A_u	142	125	4.14
18	A_u	44	38	2.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.798
C2	0.000	0.000	0.798
H3	1.049	0.000	-1.186
H4	-1.049	0.000	1.186
F5	-0.739	-1.035	-1.306
F6	0.739	1.035	1.306
Cl7	-0.723	1.647	-1.318
Cl8	0.723	-1.647	1.318

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5962	1.1181	2.2438	1.3696	2.4585	1.8721	2.7772
C2	1.5962		2.2438	1.1181	2.4585	1.3696	2.7772	1.8721
H3	1.1181	2.2438		3.1657	2.0694	2.7156	2.4224	3.0144
H4	2.2438	1.1181	3.1657		2.7156	2.0694	3.0144	2.4224
F5	1.3696	2.4585	2.0694	2.7156		3.6458	2.6822	3.0652
F6	2.4585	1.3696	2.7156	2.0694	3.6458		3.0652	2.6822
Cl7	1.8721	2.7772	2.4224	3.0144	2.6822	3.0652		4.4595
Cl8	2.7772	1.8721	3.0144	2.4224	3.0652	2.6822	4.4595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.277	C1	C2	F6	111.759
C1	C2	Cl8	106.127	C2	C1	H3	110.277
C2	C1	F5	111.759	C2	C1	Cl7	106.127
H3	C1	F5	112.191	H3	C1	Cl7	105.422
H4	C2	F6	112.191	H4	C2	Cl8	105.422
F5	C1	Cl7	110.709	F6	C2	Cl8	110.709

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

using model chemistry: mPW1PW91/STO-3G

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	0.087
2	C	0.087
3	H	0.126
4	H	0.126
5	F	-0.041
6	F	-0.041
7	Cl	-0.173
8	Cl	-0.173

	x	y	z
x	2.332	-0.985	0.652
y	-0.985	5.202	-1.106
z	0.652	-1.106	2.561

<r²>	269.881
(<r²>)^1/2	16.428