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	hartrees
Energy at 0K	-1197.125265
Energy at 298.15K	-1197.128753
HF Energy	-1196.758529
Nuclear repulsion energy	375.017834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3160	3160	0.00
2	A_g	1422	1422	0.00
3	A_g	1341	1341	0.00
4	A_g	1134	1134	0.00
5	A_g	1088	1088	0.00
6	A_g	833	833	0.00
7	A_g	521	521	0.00
8	A_g	376	376	0.00
9	A_g	273	273	0.00
10	A_u	3171	3171	13.01
11	A_u	1347	1347	25.13
12	A_u	1260	1260	43.31
13	A_u	1125	1125	267.00
14	A_u	775	775	236.73
15	A_u	405	405	2.71
16	A_u	374	374	30.23
17	A_u	175	175	1.52
18	A_u	74	74	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.762
C2	0.000	0.000	0.762
H3	1.013	0.000	-1.157
H4	-1.013	0.000	1.157
F5	-0.668	-1.098	-1.205
F6	0.668	1.098	1.205
Cl7	-0.824	1.465	-1.359
Cl8	0.824	-1.465	1.359

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5243	1.0872	2.1699	1.3596	2.3501	1.7837	2.7063
C2	1.5243		2.1699	1.0872	2.3501	1.3596	2.7063	1.7837
H3	1.0872	2.1699		3.0753	2.0087	2.6275	2.3585	2.9172
H4	2.1699	1.0872	3.0753		2.6275	2.0087	2.9172	2.3585
F5	1.3596	2.3501	2.0087	2.6275		3.5242	2.5725	2.9894
F6	2.3501	1.3596	2.6275	2.0087	3.5242		2.9894	2.5725
Cl7	1.7837	2.7063	2.3585	2.9172	2.5725	2.9894		4.3230
Cl8	2.7063	1.7837	2.9172	2.3585	2.9894	2.5725	4.3230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.278	C1	C2	F6	109.025
C1	C2	Cl8	109.538	C2	C1	H3	111.278
C2	C1	F5	109.025	C2	C1	Cl7	109.538
H3	C1	F5	109.861	H3	C1	Cl7	108.003
H4	C2	F6	109.861	H4	C2	Cl8	108.003
F5	C1	Cl7	109.103	F6	C2	Cl8	109.103

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

using model chemistry: B2PLYP=FULL/6-311G**

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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