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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	-5223.424069
Energy at 298.15K
HF Energy	-5222.843570
Nuclear repulsion energy	415.970984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	2998	0.00
2	A_g	1497	1419	0.00
3	A_g	1315	1247	0.00
4	A_g	1095	1038	0.00
5	A_g	709	672	0.00
6	A_g	196	186	0.00
7	A_u	3246	3077	1.52
8	A_u	1121	1062	3.75
9	A_u	762	722	3.44
10	A_u	108	103	3.94
11	B_g	3226	3058	0.00
12	B_g	1298	1230	0.00
13	B_g	961	911	0.00
14	B_u	3166	3001	8.46
15	B_u	1488	1411	5.42
16	B_u	1224	1160	57.65
17	B_u	634	601	48.22
18	B_u	186	176	5.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.579	0.000
C2	-0.492	-0.579	0.000
Br3	-0.492	2.272	0.000
Br4	0.492	-2.272	0.000
H5	1.124	0.575	0.898
H6	1.124	0.575	-0.898
H7	-1.124	-0.575	0.898
H8	-1.124	-0.575	-0.898

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5204	1.9583	2.8508	1.0979	1.0979	2.1797	2.1797
C2	1.5204		2.8508	1.9583	2.1797	2.1797	1.0979	1.0979
Br3	1.9583	2.8508		4.6489	2.5098	2.5098	3.0509	3.0509
Br4	2.8508	1.9583	4.6489		3.0509	3.0509	2.5098	2.5098
H5	1.0979	2.1797	2.5098	3.0509		1.7962	2.5250	3.0987
H6	1.0979	2.1797	2.5098	3.0509	1.7962		3.0987	2.5250
H7	2.1797	1.0979	3.0509	2.5098	2.5250	3.0987		1.7962
H8	2.1797	1.0979	3.0509	2.5098	3.0987	2.5250	1.7962

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

using model chemistry: MP3/cc-pVDZ

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	109.428	C1	C2	H7	111.693
C1	C2	H8	111.693	C2	C1	Br3	109.428
C2	C1	H5	111.693	C2	C1	H6	111.693
Br3	C1	H5	107.022	Br3	C1	H6	107.022
Br4	C2	H7	107.022	Br4	C2	H8	107.022
H5	C1	H6	109.765	H7	C2	H8	109.765

	hartrees
Energy at 0K	-5223.420768
Energy at 298.15K
HF Energy	-5222.839594
Nuclear repulsion energy	450.139372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3041	0.34
2	A	3146	2983	16.88
3	A	1478	1401	0.29
4	A	1331	1261	22.72
5	A	1216	1153	1.88
6	A	1064	1009	0.31
7	A	929	881	6.03
8	A	583	552	6.42
9	A	234	221	0.86
10	A	83	79	0.23
11	B	3219	3052	2.17
12	B	3136	2973	2.72
13	B	1470	1393	8.39
14	B	1301	1233	61.05
15	B	1138	1079	2.69
16	B	863	818	13.81
17	B	620	587	10.46
18	B	364	345	4.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.695	1.183
C2	-0.311	-0.695	1.183
Br3	-0.311	1.806	-0.295
Br4	0.311	-1.806	-0.295
H5	0.024	1.222	2.105
H6	1.406	0.648	1.111
H7	-0.024	-1.222	2.105
H8	-1.406	-0.648	1.111

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5219	1.9502	2.9042	1.1007	1.0988	2.1534	2.1808
C2	1.5219		2.9042	1.9502	2.1534	2.1808	1.1007	1.0988
Br3	1.9502	2.9042		3.6647	2.4926	2.5027	3.8742	3.0327
Br4	2.9042	1.9502	3.6647		3.8742	3.0327	2.4926	2.5027
H5	1.1007	2.1534	2.4926	3.8742		1.7966	2.4444	2.5559
H6	1.0988	2.1808	2.5027	3.0327	1.7966		2.5559	3.0967
H7	2.1534	1.1007	3.8742	2.4926	2.4444	2.5559		1.7966
H8	2.1808	1.0988	3.0327	2.5027	2.5559	3.0967	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.955	C1	C2	H7	109.335
C1	C2	H8	111.624	C2	C1	Br3	112.955
C2	C1	H5	109.335	C2	C1	H6	111.624
Br3	C1	H5	106.206	Br3	C1	H6	107.001
Br4	C2	H7	106.206	Br4	C2	H8	107.001
H5	C1	H6	109.533	H7	C2	H8	109.533

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

using model chemistry: MP3/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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