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	hartrees
Energy at 0K	-1189.380370
Energy at 298.15K	-1189.383508
HF Energy	-1188.835870
Nuclear repulsion energy	362.500265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3177	3079	0.00
2	A_g	1436	1392	0.00
3	A_g	1308	1267	0.00
4	A_g	1142	1107	0.00
5	A_g	1064	1031	0.00
6	A_g	742	719	0.00
7	A_g	483	468	0.00
8	A_g	327	316	0.00
9	A_g	249	241	0.00
10	A_u	3190	3091	3.70
11	A_u	1341	1300	16.91
12	A_u	1249	1211	49.51
13	A_u	1153	1117	148.39
14	A_u	679	658	177.01
15	A_u	349	338	16.05
16	A_u	329	319	26.83
17	A_u	154	150	3.09
18	A_u	67	65	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.759
C2	0.000	0.000	0.759
H3	1.005	0.000	-1.176
H4	-1.005	0.000	1.176
F5	-0.775	-1.055	-1.230
F6	0.775	1.055	1.230
Cl7	-0.795	1.642	-1.324
Cl8	0.795	-1.642	1.324

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5187	1.0882	2.1810	1.3909	2.3810	1.9099	2.7694
C2	1.5187		2.1810	1.0882	2.3810	1.3909	2.7694	1.9099
H3	1.0882	2.1810		3.0944	2.0699	2.6371	2.4411	2.9988
H4	2.1810	1.0882	3.0944		2.6371	2.0699	2.9988	2.4411
F5	1.3909	2.3810	2.0699	2.6371		3.5919	2.6991	3.0544
F6	2.3810	1.3909	2.6371	2.0699	3.5919		3.0544	2.6991
Cl7	1.9099	2.7694	2.4411	2.9988	2.6991	3.0544		4.5087
Cl8	2.7694	1.9099	2.9988	2.4411	3.0544	2.6991	4.5087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.526	C1	C2	F6	109.759
C1	C2	Cl8	107.198	C2	C1	H3	112.526
C2	C1	F5	109.759	C2	C1	Cl7	107.198
H3	C1	F5	112.647	H3	C1	Cl7	105.730
H4	C2	F6	112.647	H4	C2	Cl8	105.730
F5	C1	Cl7	108.693	F6	C2	Cl8	108.693

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

using model chemistry: QCISD/3-21G

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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