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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	-5217.819277
Energy at 298.15K	-5217.829459
HF Energy	-5217.558880
Nuclear repulsion energy	409.137191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3188	2989	0.00
2	A_g	1565	1467	0.00
3	A_g	1368	1283	0.00
4	A_g	1112	1043	0.00
5	A_g	670	629	0.00
6	A_g	189	177	0.00
7	A_u	3275	3072	3.30
8	A_u	1154	1082	2.68
9	A_u	785	736	5.58
10	A_u	105	99	5.54
11	B_g	3255	3052	0.00
12	B_g	1361	1276	0.00
13	B_g	969	908	0.00
14	B_u	3191	2992	8.18
15	B_u	1560	1463	12.56
16	B_u	1289	1209	61.97
17	B_u	585	548	66.45
18	B_u	183	172	7.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.505	0.564	0.000
C2	-0.505	-0.564	0.000
Br3	-0.505	2.311	0.000
Br4	0.505	-2.311	0.000
H5	1.122	0.574	0.896
H6	1.122	0.574	-0.896
H7	-1.122	-0.574	0.896
H8	-1.122	-0.574	-0.896

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5134	2.0174	2.8747	1.0881	1.0881	2.1777	2.1777
C2	1.5134		2.8747	2.0174	2.1777	2.1777	1.0881	1.0881
Br3	2.0174	2.8747		4.7304	2.5423	2.5423	3.0832	3.0832
Br4	2.8747	2.0174	4.7304		3.0832	3.0832	2.5423	2.5423
H5	1.0881	2.1777	2.5423	3.0832		1.7923	2.5199	3.0923
H6	1.0881	2.1777	2.5423	3.0832	1.7923		3.0923	2.5199
H7	2.1777	1.0881	3.0832	2.5423	2.5199	3.0923		1.7923
H8	2.1777	1.0881	3.0832	2.5423	3.0923	2.5199	1.7923

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

using model chemistry: CISD/6-31G

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	108.166	C1	C2	H7	112.647
C1	C2	H8	112.647	C2	C1	Br3	108.166
C2	C1	H5	112.647	C2	C1	H6	112.647
Br3	C1	H5	105.997	Br3	C1	H6	105.997
Br4	C2	H7	105.997	Br4	C2	H8	105.997
H5	C1	H6	110.897	H7	C2	H8	110.897

	hartrees
Energy at 0K	-5217.815202
Energy at 298.15K
HF Energy	-5217.554122
Nuclear repulsion energy	446.037670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3035	0.21
2	A	3169	2972	15.14
3	A	1549	1452	0.16
4	A	1381	1295	24.67
5	A	1243	1166	1.81
6	A	1088	1020	1.31
7	A	943	885	7.68
8	A	540	506	11.27
9	A	231	216	1.21
10	A	76	72	0.31
11	B	3247	3045	2.99
12	B	3158	2961	2.76
13	B	1546	1450	13.13
14	B	1361	1276	59.12
15	B	1174	1101	2.08
16	B	881	826	18.58
17	B	579	543	14.79
18	B	360	337	7.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.686	1.233
C2	-0.321	-0.686	1.233
Br3	-0.321	1.804	-0.305
Br4	0.321	-1.804	-0.305
H5	0.039	1.243	2.128
H6	1.405	0.639	1.137
H7	-0.039	-1.243	2.128
H8	-1.405	-0.639	1.137

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5155	2.0065	2.9265	1.0912	1.0887	2.1567	2.1786
C2	1.5155		2.9265	2.0065	2.1567	2.1786	1.0912	1.0887
Br3	2.0065	2.9265		3.6651	2.5221	2.5331	3.9088	3.0369
Br4	2.9265	2.0065	3.6651		3.9088	3.0369	2.5221	2.5331
H5	1.0912	2.1567	2.5221	3.9088		1.7919	2.4864	2.5704
H6	1.0887	2.1786	2.5331	3.0369	1.7919		2.5704	3.0871
H7	2.1567	1.0912	3.9088	2.5221	2.4864	2.5704		1.7919
H8	2.1786	1.0887	3.0369	2.5331	2.5704	3.0871	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.630	C1	C2	H7	110.606
C1	C2	H8	112.529	C2	C1	Br3	111.630
C2	C1	H5	110.606	C2	C1	H6	112.529
Br3	C1	H5	105.153	Br3	C1	H6	106.016
Br4	C2	H7	105.153	Br4	C2	H8	106.016
H5	C1	H6	110.575	H7	C2	H8	110.575

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

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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