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	hartrees
Energy at 0K	-1196.884553
Energy at 298.15K	-1196.887807
HF Energy	-1196.884553
Nuclear repulsion energy	371.368751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3046	3028	0.00
2	A_g	1319	1311	0.00
3	A_g	1226	1219	0.00
4	A_g	1072	1066	0.00
5	A_g	1012	1006	0.00
6	A_g	774	770	0.00
7	A_g	493	490	0.00
8	A_g	352	350	0.00
9	A_g	256	255	0.00
10	A_u	3058	3039	7.46
11	A_u	1240	1232	6.08
12	A_u	1156	1149	28.79
13	A_u	1047	1041	243.86
14	A_u	731	727	233.99
15	A_u	379	377	1.67
16	A_u	354	352	24.09
17	A_u	163	162	0.57
18	A_u	67	67	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.767
C2	0.000	0.000	0.767
H3	1.024	0.000	-1.183
H4	-1.024	0.000	1.183
F5	-0.679	-1.113	-1.218
F6	0.679	1.113	1.218
Cl7	-0.840	1.475	-1.364
Cl8	0.840	-1.475	1.364

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5346	1.1046	2.2024	1.3794	2.3750	1.7993	2.7247
C2	1.5346		2.2024	1.1046	2.3750	1.3794	2.7247	1.7993
H3	1.1046	2.2024		3.1283	2.0342	2.6685	2.3835	2.9489
H4	2.2024	1.1046	3.1283		2.6685	2.0342	2.9489	2.3835
F5	1.3794	2.3750	2.0342	2.6685		3.5681	2.5975	3.0170
F6	2.3750	1.3794	2.6685	2.0342	3.5681		3.0170	2.5975
Cl7	1.7993	2.7247	2.3835	2.9489	2.5975	3.0170		4.3552
Cl8	2.7247	1.7993	2.9489	2.3835	3.0170	2.5975	4.3552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.092	C1	C2	F6	109.064
C1	C2	Cl8	109.364	C2	C1	H3	112.092
C2	C1	F5	109.064	C2	C1	Cl7	109.364
H3	C1	F5	109.456	H3	C1	Cl7	107.921
H4	C2	F6	109.456	H4	C2	Cl8	107.921
F5	C1	Cl7	108.889	F6	C2	Cl8	108.889

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

using model chemistry: PBEPBE/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	0.573
2	C	0.573
3	H	-0.135
4	H	-0.135
5	F	-0.374
6	F	-0.374
7	Cl	-0.064
8	Cl	-0.064

	x	y	z
x	7.865	-1.211	1.069
y	-1.211	10.092	-1.583
z	1.069	-1.583	8.753

<r²>	260.821
(<r²>)^1/2	16.150