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	hartrees
Energy at 0K	-5223.525587
Energy at 298.15K
HF Energy	-5222.854614
Nuclear repulsion energy	415.058406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3103	3010
2	A_g	1465	1422
3	A_g	1285	1246
4	A_g	1082	1050
5	A_g	677	657
6	A_g	192	186
7	A_u	3190	3095
8	A_u	1098	1065
9	A_u	743	721
10	A_u	99	96
11	B_g	3170	3075
12	B_g	1275	1237
13	B_g	942	914
14	B_u	3109	3016
15	B_u	1456	1413
16	B_u	1200	1164
17	B_u	607	589
18	B_u	180	175

Atom	x (Å)	y (Å)	z (Å)
C1	0.498	0.574	0.000
C2	-0.498	-0.574	0.000
Br3	-0.498	2.274	0.000
Br4	0.498	-2.274	0.000
H5	1.124	0.575	0.903
H6	1.124	0.575	-0.903
H7	-1.124	-0.575	0.903
H8	-1.124	-0.575	-0.903

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5200	1.9703	2.8477	1.0985	1.0985	2.1831	2.1831
C2	1.5200		2.8477	1.9703	2.1831	2.1831	1.0985	1.0985
Br3	1.9703	2.8477		4.6554	2.5164	2.5164	3.0531	3.0531
Br4	2.8477	1.9703	4.6554		3.0531	3.0531	2.5164	2.5164
H5	1.0985	2.1831	2.5164	3.0531		1.8061	2.5245	3.1040
H6	1.0985	2.1831	2.5164	3.0531	1.8061		3.1040	2.5245
H7	2.1831	1.0985	3.0531	2.5164	2.5245	3.1040		1.8061
H8	2.1831	1.0985	3.0531	2.5164	3.1040	2.5245	1.8061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.665	C1	C2	H7	111.959
C1	C2	H8	111.959	C2	C1	Br3	108.665
C2	C1	H5	111.959	C2	C1	H6	111.959
Br3	C1	H5	106.689	Br3	C1	H6	106.689
Br4	C2	H7	106.689	Br4	C2	H8	106.689
H5	C1	H6	110.579	H7	C2	H8	110.579

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: QCISD(T)=FULL/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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All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)