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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	-5223.692827
Energy at 298.15K
HF Energy	-5222.918976
Nuclear repulsion energy	416.443188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	3010	0.00
2	A_g	1517	1448	0.00
3	A_g	1349	1287	0.00
4	A_g	1092	1042	0.00
5	A_g	699	667	0.00
6	A_g	194	185	0.00
7	A_u	3238	3091	1.25
8	A_u	1135	1083	3.87
9	A_u	778	742	2.12
10	A_u	108	103	4.32
11	B_g	3217	3070	0.00
12	B_g	1317	1257	0.00
13	B_g	975	930	0.00
14	B_u	3160	3016	9.17
15	B_u	1511	1442	4.52
16	B_u	1256	1198	78.38
17	B_u	618	590	55.92
18	B_u	185	177	6.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.572	0.000
C2	-0.492	-0.572	0.000
Br3	-0.492	2.271	0.000
Br4	0.492	-2.271	0.000
H5	1.113	0.572	0.890
H6	1.113	0.572	-0.890
H7	-1.113	-0.572	0.890
H8	-1.113	-0.572	-0.890

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5092	1.9630	2.8428	1.0850	1.0850	2.1624	2.1624
C2	1.5092		2.8428	1.9630	2.1624	2.1624	1.0850	1.0850
Br3	1.9630	2.8428		4.6468	2.5006	2.5006	3.0427	3.0427
Br4	2.8428	1.9630	4.6468		3.0427	3.0427	2.5006	2.5006
H5	1.0850	2.1624	2.5006	3.0427		1.7801	2.5020	3.0706
H6	1.0850	2.1624	2.5006	3.0427	1.7801		3.0706	2.5020
H7	2.1624	1.0850	3.0427	2.5006	2.5020	3.0706		1.7801
H8	2.1624	1.0850	3.0427	2.5006	3.0706	2.5020	1.7801

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

using model chemistry: CCSD/TZVP

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	109.219	C1	C2	H7	111.885
C1	C2	H8	111.885	C2	C1	Br3	109.219
C2	C1	H5	111.885	C2	C1	H6	111.885
Br3	C1	H5	106.672	Br3	C1	H6	106.672
Br4	C2	H7	106.672	Br4	C2	H8	106.672
H5	C1	H6	110.231	H7	C2	H8	110.231

	hartrees
Energy at 0K	-5223.689400
Energy at 298.15K
HF Energy	-5222.914602
Nuclear repulsion energy	450.033676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3053	0.32
2	A	3137	2994	19.36
3	A	1499	1431	0.21
4	A	1357	1295	26.45
5	A	1224	1169	2.12
6	A	1064	1015	0.17
7	A	936	893	5.14
8	A	572	546	8.07
9	A	235	224	0.87
10	A	83	79	0.24
11	B	3211	3065	2.46
12	B	3128	2985	2.75
13	B	1491	1423	7.45
14	B	1330	1269	79.68
15	B	1149	1096	3.26
16	B	870	830	13.75
17	B	609	581	11.77
18	B	363	347	5.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.312	0.688	1.180
C2	-0.312	-0.688	1.180
Br3	-0.312	1.810	-0.293
Br4	0.312	-1.810	-0.293
H5	0.030	1.210	2.092
H6	1.394	0.640	1.100
H7	-0.030	-1.210	2.092
H8	-1.394	-0.640	1.100

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5111	1.9540	2.9005	1.0882	1.0858	2.1336	2.1629
C2	1.5111		2.9005	1.9540	2.1336	2.1629	1.0882	1.0858
Br3	1.9540	2.9005		3.6742	2.4837	2.4946	3.8591	3.0192
Br4	2.9005	1.9540	3.6742		3.8591	3.0192	2.4837	2.4946
H5	1.0882	2.1336	2.4837	3.8591		1.7798	2.4204	2.5360
H6	1.0858	2.1629	2.4946	3.0192	1.7798		2.5360	3.0669
H7	2.1336	1.0882	3.8591	2.4837	2.4204	2.5360		1.7798
H8	2.1629	1.0858	3.0192	2.4946	2.5360	3.0669	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.039	C1	C2	H7	109.255
C1	C2	H8	111.744	C2	C1	Br3	113.039
C2	C1	H5	109.255	C2	C1	H6	111.744
Br3	C1	H5	105.919	Br3	C1	H6	106.790
Br4	C2	H7	105.919	Br4	C2	H8	106.790
H5	C1	H6	109.901	H7	C2	H8	109.901

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

using model chemistry: CCSD/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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