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	hartrees
Energy at 0K	-1196.884530
Energy at 298.15K	-1196.887783
HF Energy	-1196.884530
Nuclear repulsion energy	371.385283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3047	3029	0.00
2	A_g	1320	1312	0.00
3	A_g	1228	1221	0.00
4	A_g	1073	1066	0.00
5	A_g	1013	1006	0.00
6	A_g	774	769	0.00
7	A_g	493	490	0.00
8	A_g	352	349	0.00
9	A_g	257	255	0.00
10	A_u	3059	3040	7.44
11	A_u	1241	1233	6.16
12	A_u	1158	1151	28.80
13	A_u	1047	1041	243.93
14	A_u	731	727	233.95
15	A_u	379	377	1.65
16	A_u	354	352	24.09
17	A_u	163	162	0.58
18	A_u	66	66	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	-0.839	1.475	-1.364
Cl8	0.839	-1.475	1.364

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5346	1.1047	2.2024	1.3793	2.3748	1.7992	2.7245
C2	1.5346		2.2024	1.1047	2.3748	1.3793	2.7245	1.7992
H3	1.1047	2.2024		3.1284	2.0342	2.6684	2.3832	2.9490
H4	2.2024	1.1047	3.1284		2.6684	2.0342	2.9490	2.3832
F5	1.3793	2.3748	2.0342	2.6684		3.5679	2.5976	3.0166
F6	2.3748	1.3793	2.6684	2.0342	3.5679		3.0166	2.5976
Cl7	1.7992	2.7245	2.3832	2.9490	2.5976	3.0166		4.3550
Cl8	2.7245	1.7992	2.9490	2.3832	3.0166	2.5976	4.3550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.096	C1	C2	F6	109.059
C1	C2	Cl8	109.363	C2	C1	H3	112.096
C2	C1	F5	109.059	C2	C1	Cl7	109.363
H3	C1	F5	109.458	H3	C1	Cl7	107.909
H4	C2	F6	109.458	H4	C2	Cl8	107.909
F5	C1	Cl7	108.901	F6	C2	Cl8	108.901

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

using model chemistry: PBEPBEultrafine/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	-1.210	1.069
y	-1.210	10.092	-1.583
z	1.069	-1.583	8.753

<r²>	260.797
(<r²>)^1/2	16.149