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	hartrees
Energy at 0K	-5218.451997
Energy at 298.15K
HF Energy	-5217.846609
Nuclear repulsion energy	415.377792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3132	3132
2	A_g	1530	1530
3	A_g	1322	1322
4	A_g	1094	1094
5	A_g	684	684
6	A_g	193	193
7	A_u	3216	3216
8	A_u	1122	1122
9	A_u	764	764
10	A_u	103	103
11	B_g	3196	3196
12	B_g	1315	1315
13	B_g	960	960
14	B_u	3138	3138
15	B_u	1523	1523
16	B_u	1234	1234
17	B_u	605	605
18	B_u	183	183

Atom	x (Å)	y (Å)	z (Å)
C1	0.497	0.570	0.000
C2	-0.497	-0.570	0.000
Br3	-0.497	2.273	0.000
Br4	0.497	-2.273	0.000
H5	1.122	0.570	0.896
H6	1.122	0.570	-0.896
H7	-1.122	-0.570	0.896
H8	-1.122	-0.570	-0.896

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5131	1.9723	2.8429	1.0919	1.0919	2.1733	2.1733
C2	1.5131		2.8429	1.9723	2.1733	2.1733	1.0919	1.0919
Br3	1.9723	2.8429		4.6535	2.5149	2.5149	3.0452	3.0452
Br4	2.8429	1.9723	4.6535		3.0452	3.0452	2.5149	2.5149
H5	1.0919	2.1733	2.5149	3.0452		1.7916	2.5162	3.0889
H6	1.0919	2.1733	2.5149	3.0452	1.7916		3.0889	2.5162
H7	2.1733	1.0919	3.0452	2.5149	2.5162	3.0889		1.7916
H8	2.1733	1.0919	3.0452	2.5149	3.0889	2.5162	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.592	C1	C2	H7	112.074
C1	C2	H8	112.074	C2	C1	Br3	108.592
C2	C1	H5	112.074	C2	C1	H6	112.074
Br3	C1	H5	106.771	Br3	C1	H6	106.771
Br4	C2	H7	106.771	Br4	C2	H8	106.771
H5	C1	H6	110.260	H7	C2	H8	110.260

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

using model chemistry: QCISD(T)=FULL/6-31G*

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/6-31G*

States and conformations

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