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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	-5218.297268
Energy at 298.15K	-5218.307532
HF Energy	-5217.847281
Nuclear repulsion energy	417.368516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	2995	0.00
2	A_g	1578	1461	0.00
3	A_g	1377	1275	0.00
4	A_g	1125	1041	0.00
5	A_g	716	663	0.00
6	A_g	200	185	0.00
7	A_u	3320	3073	0.57
8	A_u	1167	1080	3.19
9	A_u	788	729	3.76
10	A_u	108	100	5.24
11	B_g	3300	3055	0.00
12	B_g	1359	1258	0.00
13	B_g	997	923	0.00
14	B_u	3239	2999	7.02
15	B_u	1570	1454	8.12
16	B_u	1285	1190	66.32
17	B_u	633	586	69.54
18	B_u	192	178	6.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.571	0.000
C2	-0.493	-0.571	0.000
Br3	-0.493	2.264	0.000
Br4	0.493	-2.264	0.000
H5	1.114	0.572	0.889
H6	1.114	0.572	-0.889
H7	-1.114	-0.572	0.889
H8	-1.114	-0.572	-0.889

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5091	1.9594	2.8349	1.0837	1.0837	2.1630	2.1630
C2	1.5091		2.8349	1.9594	2.1630	2.1630	1.0837	1.0837
Br3	1.9594	2.8349		4.6341	2.4968	2.4968	3.0360	3.0360
Br4	2.8349	1.9594	4.6341		3.0360	3.0360	2.4968	2.4968
H5	1.0837	2.1630	2.4968	3.0360		1.7770	2.5041	3.0705
H6	1.0837	2.1630	2.4968	3.0360	1.7770		3.0705	2.5041
H7	2.1630	1.0837	3.0360	2.4968	2.5041	3.0705		1.7770
H8	2.1630	1.0837	3.0360	2.4968	3.0705	2.5041	1.7770

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	108.947	C1	C2	H7	112.028
C1	C2	H8	112.028	C2	C1	Br3	108.947
C2	C1	H5	112.028	C2	C1	H6	112.028
Br3	C1	H5	106.699	Br3	C1	H6	106.699
Br4	C2	H7	106.699	Br4	C2	H8	106.699
H5	C1	H6	110.148	H7	C2	H8	110.148

	hartrees
Energy at 0K	-5218.294747
Energy at 298.15K
HF Energy	-5217.843913
Nuclear repulsion energy	455.092913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	3039	0.05
2	A	3217	2979	15.54
3	A	1564	1448	0.05
4	A	1392	1288	27.89
5	A	1266	1172	1.80
6	A	1090	1009	0.26
7	A	965	893	6.91
8	A	589	546	10.88
9	A	239	221	1.12
10	A	92	85	0.26
11	B	3294	3049	1.31
12	B	3208	2970	1.94
13	B	1554	1439	10.57
14	B	1362	1261	63.18
15	B	1185	1097	2.42
16	B	896	830	15.47
17	B	625	579	13.17
18	B	376	348	7.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.689	1.203
C2	-0.309	-0.689	1.203
Br3	-0.309	1.768	-0.299
Br4	0.309	-1.768	-0.299
H5	0.018	1.227	2.102
H6	1.390	0.646	1.132
H7	-0.018	-1.227	2.102
H8	-1.390	-0.646	1.132

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5103	1.9496	2.8799	1.0868	1.0842	2.1412	2.1621
C2	1.5103		2.8799	1.9496	2.1412	2.1621	1.0868	1.0842
Br3	1.9496	2.8799		3.5903	2.4821	2.4882	3.8491	3.0077
Br4	2.8799	1.9496	3.5903		3.8491	3.0077	2.4821	2.4882
H5	1.0868	2.1412	2.4821	3.8491		1.7774	2.4536	2.5360
H6	1.0842	2.1621	2.4882	3.0077	1.7774		2.5360	3.0658
H7	2.1412	1.0868	3.8491	2.4821	2.4536	2.5360		1.7774
H8	2.1621	1.0842	3.0077	2.4882	2.5360	3.0658	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.058	C1	C2	H7	109.994
C1	C2	H8	111.836	C2	C1	Br3	112.058
C2	C1	H5	109.994	C2	C1	H6	111.836
Br3	C1	H5	106.150	Br3	C1	H6	106.696
Br4	C2	H7	106.150	Br4	C2	H8	106.696
H5	C1	H6	109.904	H7	C2	H8	109.904

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-)