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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	-909.806402
Energy at 298.15K
HF Energy	-909.113135
Nuclear repulsion energy	281.433722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3228	0.00
2	A_g	1557	1557	0.00
3	A_g	1370	1370	0.00
4	A_g	1123	1123	0.00
5	A_g	735	735	0.00
6	A_g	202	202	0.00
7	A_u	3310	3310	0.26
8	A_u	1168	1168	3.12
9	A_u	789	789	3.26
10	A_u	109	109	4.44
11	B_g	3288	3288	0.00
12	B_g	1354	1354	0.00
13	B_g	1001	1001	0.00
14	B_u	3235	3235	8.03
15	B_u	1553	1553	7.94
16	B_u	1281	1281	64.44
17	B_u	659	659	62.30
18	B_u	190	190	5.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.487	0.572	0.000
C2	-0.487	-0.572	0.000
Br3	-0.487	2.241	0.000
Br4	0.487	-2.241	0.000
H5	1.105	0.572	0.881
H6	1.105	0.572	-0.881
H7	-1.105	-0.572	0.881
H8	-1.105	-0.572	-0.881

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5020	1.9324	2.8135	1.0765	1.0765	2.1493	2.1493
C2	1.5020		2.8135	1.9324	2.1493	2.1493	1.0765	1.0765
Br3	1.9324	2.8135		4.5874	2.4692	2.4692	3.0125	3.0125
Br4	2.8135	1.9324	4.5874		3.0125	3.0125	2.4692	2.4692
H5	1.0765	2.1493	2.4692	3.0125		1.7620	2.4892	3.0497
H6	1.0765	2.1493	2.4692	3.0125	1.7620		3.0497	2.4892
H7	2.1493	1.0765	3.0125	2.4692	2.4892	3.0497		1.7620
H8	2.1493	1.0765	3.0125	2.4692	3.0497	2.4892	1.7620

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

using model chemistry: CISD/cc-pVTZ-PP

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	109.372	C1	C2	H7	111.867
C1	C2	H8	111.867	C2	C1	Br3	109.372
C2	C1	H5	111.867	C2	C1	H6	111.867
Br3	C1	H5	106.819	Br3	C1	H6	106.819
Br4	C2	H7	106.819	Br4	C2	H8	106.819
H5	C1	H6	109.843	H7	C2	H8	109.843

	hartrees
Energy at 0K	-909.803050
Energy at 298.15K
HF Energy	-909.108969
Nuclear repulsion energy	298.190580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3273	0.09
2	A	3215	3215	16.55
3	A	1541	1541	0.25
4	A	1386	1386	22.58
5	A	1262	1262	1.33
6	A	1094	1094	0.51
7	A	961	961	6.98
8	A	607	607	7.87
9	A	238	238	1.02
10	A	84	84	0.25
11	B	3285	3285	1.12
12	B	3205	3205	2.59
13	B	1536	1536	11.01
14	B	1356	1356	67.09
15	B	1185	1185	2.17
16	B	899	899	15.45
17	B	644	644	13.79
18	B	375	375	4.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.685	1.163
C2	-0.310	-0.685	1.163
Br3	-0.310	1.786	-0.289
Br4	0.310	-1.786	-0.289
H5	0.036	1.204	2.068
H6	1.383	0.638	1.084
H7	-0.036	-1.204	2.068
H8	-1.383	-0.638	1.084

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5036	1.9248	2.8664	1.0793	1.0771	2.1235	2.1495
C2	1.5036		2.8664	1.9248	2.1235	2.1495	1.0793	1.0771
Br3	1.9248	2.8664		3.6262	2.4529	2.4641	3.8181	2.9859
Br4	2.8664	1.9248	3.6262		3.8181	2.9859	2.4529	2.4641
H5	1.0793	2.1235	2.4529	3.8181		1.7617	2.4097	2.5246
H6	1.0771	2.1495	2.4641	2.9859	1.7617		2.5246	3.0457
H7	2.1235	1.0793	3.8181	2.4529	2.4097	2.5246		1.7617
H8	2.1495	1.0771	2.9859	2.4641	2.5246	3.0457	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.884	C1	C2	H7	109.504
C1	C2	H8	111.742	C2	C1	Br3	112.884
C2	C1	H5	109.504	C2	C1	H6	111.742
Br3	C1	H5	106.023	Br3	C1	H6	106.919
Br4	C2	H7	106.023	Br4	C2	H8	106.919
H5	C1	H6	109.564	H7	C2	H8	109.564

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

using model chemistry: CISD/cc-pVTZ-PP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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