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	hartrees
Energy at 0K	-1197.372623
Energy at 298.15K	-1197.375919
HF Energy	-1197.372623
Nuclear repulsion energy	368.481905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3070	0.00
2	A_g	1415	1350	0.00
3	A_g	1319	1258	0.00
4	A_g	1157	1103	0.00
5	A_g	1065	1016	0.00
6	A_g	787	750	0.00
7	A_g	501	478	0.00
8	A_g	354	338	0.00
9	A_g	258	246	0.00
10	A_u	3232	3083	2.55
11	A_u	1325	1264	14.68
12	A_u	1254	1196	31.24
13	A_u	1112	1060	198.57
14	A_u	737	703	219.97
15	A_u	374	356	6.00
16	A_u	351	334	41.17
17	A_u	162	154	2.42
18	A_u	73	70	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.754
C2	0.000	0.000	0.754
H3	0.999	0.000	-1.177
H4	-0.999	0.000	1.177
F5	-0.715	-1.111	-1.200
F6	0.715	1.111	1.200
Cl7	-0.852	1.517	-1.355
Cl8	0.852	-1.517	1.355

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5074	1.0849	2.1737	1.3945	2.3583	1.8404	2.7334
C2	1.5074		2.1737	1.0849	2.3583	1.3945	2.7334	1.8404
H3	1.0849	2.1737		3.0873	2.0427	2.6388	2.3995	2.9548
H4	2.1737	1.0849	3.0873		2.6388	2.0427	2.9548	2.3995
F5	1.3945	2.3583	2.0427	2.6388		3.5693	2.6359	3.0239
F6	2.3583	1.3945	2.6388	2.0427	3.5693		3.0239	2.6359
Cl7	1.8404	2.7334	2.3995	2.9548	2.6359	3.0239		4.4096
Cl8	2.7334	1.8404	2.9548	2.3995	3.0239	2.6359	4.4096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.955	C1	C2	F6	108.649
C1	C2	Cl8	109.064	C2	C1	H3	112.955
C2	C1	F5	108.649	C2	C1	Cl7	109.064
H3	C1	F5	110.324	H3	C1	Cl7	107.387
H4	C2	F6	110.324	H4	C2	Cl8	107.387
F5	C1	Cl7	108.357	F6	C2	Cl8	108.357

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

using model chemistry: B1B95/6-31G

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	-0.053
2	C	-0.053
3	H	0.263
4	H	0.263
5	F	-0.285
6	F	-0.285
7	Cl	0.076
8	Cl	0.076

	x	y	z
x	4.781	-1.734	1.128
y	-1.734	7.747	-1.871
z	1.128	-1.871	5.153

<r²>	264.798
(<r²>)^1/2	16.273