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	hartrees
Energy at 0K	-1197.326839
Energy at 298.15K	-1197.330251
HF Energy	-1197.326839
Nuclear repulsion energy	374.594906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	3011	0.00
2	A_g	1391	1342	0.00
3	A_g	1282	1237	0.00
4	A_g	1135	1096	0.00
5	A_g	1081	1043	0.00
6	A_g	813	784	0.00
7	A_g	516	498	0.00
8	A_g	369	357	0.00
9	A_g	267	258	0.00
10	A_u	3131	3022	12.26
11	A_u	1303	1258	19.52
12	A_u	1205	1163	36.99
13	A_u	1144	1104	276.27
14	A_u	763	737	232.29
15	A_u	398	384	2.08
16	A_u	363	350	27.52
17	A_u	169	163	1.26
18	A_u	70	67	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.764
C2	0.000	0.000	0.764
H3	1.025	0.000	-1.162
H4	-1.025	0.000	1.162
F5	-0.676	-1.085	-1.214
F6	0.676	1.085	1.214
Cl7	-0.806	1.484	-1.352
Cl8	0.806	-1.484	1.352

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5272	1.0994	2.1810	1.3553	2.3545	1.7888	2.7073
C2	1.5272		2.1810	1.0994	2.3545	1.3553	2.7073	1.7888
H3	1.0994	2.1810		3.0981	2.0180	2.6346	2.3649	2.9274
H4	2.1810	1.0994	3.0981		2.6346	2.0180	2.9274	2.3649
F5	1.3553	2.3545	2.0180	2.6346		3.5254	2.5767	2.9897
F6	2.3545	1.3553	2.6346	2.0180	3.5254		2.9897	2.5767
Cl7	1.7888	2.7073	2.3649	2.9274	2.5767	2.9897		4.3273
Cl8	2.7073	1.7888	2.9274	2.3649	2.9897	2.5767	4.3273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.223	C1	C2	F6	109.393
C1	C2	Cl8	109.207	C2	C1	H3	111.223
C2	C1	F5	109.393	C2	C1	Cl7	109.207
H3	C1	F5	110.154	H3	C1	Cl7	107.521
H4	C2	F6	110.154	H4	C2	Cl8	107.521
F5	C1	Cl7	109.301	F6	C2	Cl8	109.301

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

using model chemistry: B3PW91/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	0.147
2	C	0.147
3	H	0.102
4	H	0.102
5	F	-0.172
6	F	-0.172
7	Cl	-0.077
8	Cl	-0.077

	x	y	z
x	5.196	-1.451	0.853
y	-1.451	7.595	-1.648
z	0.853	-1.648	5.832

<r²>	256.607
(<r²>)^1/2	16.019