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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

	hartrees
Energy at 0K	-5224.211044
Energy at 298.15K	-5224.204851
HF Energy	-5218.018163
Nuclear repulsion energy	418.586137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3290	3290	0.00
2	A_g	1627	1627	0.00
3	A_g	1434	1434	0.00
4	A_g	1130	1130	0.00
5	A_g	740	740	0.00
6	A_g	207	207	0.00
7	A_u	3377	3377	2.62
8	A_u	1216	1216	2.96
9	A_u	811	811	3.41
10	A_u	112	112	5.83
11	B_g	3356	3356	0.00
12	B_g	1407	1407	0.00
13	B_g	1036	1036	0.00
14	B_u	3295	3295	15.21
15	B_u	1618	1618	9.08
16	B_u	1341	1341	91.59
17	B_u	654	654	98.68
18	B_u	199	199	7.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.575	0.000
C2	-0.492	-0.575	0.000
Br3	-0.492	2.255	0.000
Br4	0.492	-2.255	0.000
H5	1.110	0.581	0.885
H6	1.110	0.581	-0.885
H7	-1.110	-0.581	0.885
H8	-1.110	-0.581	-0.885

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5134	1.9475	2.8295	1.0796	1.0796	2.1649	2.1649
C2	1.5134		2.8295	1.9475	2.1649	2.1649	1.0796	1.0796
Br3	1.9475	2.8295		4.6160	2.4810	2.4810	3.0340	3.0340
Br4	2.8295	1.9475	4.6160		3.0340	3.0340	2.4810	2.4810
H5	1.0796	2.1649	2.4810	3.0340		1.7703	2.5062	3.0683
H6	1.0796	2.1649	2.4810	3.0340	1.7703		3.0683	2.5062
H7	2.1649	1.0796	3.0340	2.4810	2.5062	3.0683		1.7703
H8	2.1649	1.0796	3.0340	2.4810	3.0683	2.5062	1.7703

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

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	109.040	C1	C2	H7	112.129
C1	C2	H8	112.129	C2	C1	Br3	109.040
C2	C1	H5	112.129	C2	C1	H6	112.129
Br3	C1	H5	106.543	Br3	C1	H6	106.543
Br4	C2	H7	106.543	Br4	C2	H8	106.543
H5	C1	H6	110.139	H7	C2	H8	110.139

	hartrees
Energy at 0K	-5224.197774
Energy at 298.15K	-5224.191773
HF Energy	-5218.014527
Nuclear repulsion energy	453.445071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3342	3342	0.27	105.57	0.75	0.86
2	A	3277	3277	27.50	182.95	0.04	0.07
3	A	1613	1613	0.01	6.29	0.75	0.86
4	A	1445	1445	37.32	2.43	0.54	0.70
5	A	1313	1313	2.42	14.08	0.74	0.85
6	A	1107	1107	0.46	4.25	0.71	0.83
7	A	990	990	9.63	7.13	0.47	0.64
8	A	608	608	16.43	24.38	0.10	0.18
9	A	244	244	1.22	1.28	0.38	0.55
10	A	86	86	0.36	1.31	0.72	0.84
11	B	3354	3354	3.87	26.52	0.75	0.86
12	B	3266	3266	3.64	48.99	0.75	0.86
13	B	1604	1604	9.09	16.84	0.75	0.86
14	B	1413	1413	86.51	1.74	0.75	0.86
15	B	1231	1231	2.63	5.54	0.75	0.86
16	B	928	928	18.14	1.54	0.75	0.86
17	B	646	646	23.49	16.69	0.75	0.86
18	B	387	387	8.07	3.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.692	1.177
C2	-0.310	-0.692	1.177
Br3	-0.310	1.792	-0.293
Br4	0.310	-1.792	-0.293
H5	0.030	1.213	2.083
H6	1.387	0.648	1.104
H7	-0.030	-1.213	2.083
H8	-1.387	-0.648	1.104

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5161	1.9379	2.8857	1.0829	1.0802	2.1368	2.1636
C2	1.5161		2.8857	1.9379	2.1368	2.1636	1.0829	1.0802
Br3	1.9379	2.8857		3.6374	2.4688	2.4783	3.8412	3.0102
Br4	2.8857	1.9379	3.6374		3.8412	3.0102	2.4688	2.4783
H5	1.0829	2.1368	2.4688	3.8412		1.7668	2.4273	2.5358
H6	1.0802	2.1636	2.4783	3.0102	1.7668		2.5358	3.0620
H7	2.1368	1.0829	3.8412	2.4688	2.4273	2.5358		1.7668
H8	2.1636	1.0802	3.0102	2.4783	2.5358	3.0620	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.758	C1	C2	H7	109.478
C1	C2	H8	111.788	C2	C1	Br3	112.758
C2	C1	H5	109.478	C2	C1	H6	111.788
Br3	C1	H5	106.143	Br3	C1	H6	106.936
Br4	C2	H7	106.143	Br4	C2	H8	106.936
H5	C1	H6	109.538	H7	C2	H8	109.538

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

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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