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	hartrees
Energy at 0K	-1196.987607
Energy at 298.15K	-1196.991083
HF Energy	-1196.987607
Nuclear repulsion energy	377.519715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3012	0.60
2	A	1393	1340	14.21
3	A	1276	1227	8.84
4	A	1151	1107	190.83
5	A	1088	1046	104.51
6	A	835	803	87.76
7	A	462	445	1.69
8	A	310	298	1.16
9	A	164	158	0.75
10	A	77	74	0.61
11	B	3142	3023	12.15
12	B	1325	1274	5.35
13	B	1209	1163	29.25
14	B	1116	1073	31.03
15	B	829	797	108.05
16	B	432	416	10.72
17	B	390	375	7.30
18	B	331	319	12.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.223	0.729	0.403
C2	0.223	-0.729	0.403
H3	-1.318	0.810	0.353
H4	1.318	-0.810	0.353
F5	0.223	1.295	1.553
F6	-0.223	-1.295	1.553
Cl7	0.464	1.596	-0.985
Cl8	-0.464	-1.596	-0.985

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5246	1.0993	2.1791	1.3569	2.3276	1.7757	2.7187
C2	1.5246		2.1791	1.0993	2.3276	1.3569	2.7187	1.7757
H3	1.0993	2.1791		3.0951	2.0131	2.6595	2.3632	2.8828
H4	2.1791	1.0993	3.0951		2.6595	2.0131	2.8828	2.3632
F5	1.3569	2.3276	2.0131	2.6595		2.6284	2.5673	3.9081
F6	2.3276	1.3569	2.6595	2.0131	2.6284		3.9081	2.5673
Cl7	1.7757	2.7187	2.3632	2.8828	2.5673	3.9081		3.3242
Cl8	2.7187	1.7757	2.8828	2.3632	3.9081	2.5673	3.3242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.263	C1	C2	F6	107.613
C1	C2	Cl8	110.704	C2	C1	H3	111.263
C2	C1	F5	107.613	C2	C1	Cl7	110.704
H3	C1	F5	109.640	H3	C1	Cl7	108.255
H4	C2	F6	109.640	H4	C2	Cl8	108.255
F5	C1	Cl7	109.350	F6	C2	Cl8	109.350

All results from a given calculation for CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR)

using model chemistry: HSEh1PBE/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	0.153
2	C	0.153
3	H	0.098
4	H	0.098
5	F	-0.179
6	F	-0.179
7	Cl	-0.072
8	Cl	-0.072

	x	y	z	Total
	0.000	0.000	-0.171	0.171
CHELPG
AIM
ESP

	x	y	z
x	4.906	0.663	0.000
y	0.663	6.196	0.000
z	0.000	0.000	6.813

<r²>	245.152
(<r²>)^1/2	15.657