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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	-5218.848942
Energy at 298.15K	-5218.859222
HF Energy	-5218.214416
Nuclear repulsion energy	423.374397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	2979	0.00
2	A_g	1504	1421	0.00
3	A_g	1314	1241	0.00
4	A_g	1090	1029	0.00
5	A_g	734	694	0.00
6	A_g	204	192	0.00
7	A_u	3242	3062	0.05
8	A_u	1133	1070	3.14
9	A_u	766	723	3.53
10	A_u	111	104	3.91
11	B_g	3221	3042	0.00
12	B_g	1307	1235	0.00
13	B_g	971	917	0.00
14	B_u	3162	2987	4.55
15	B_u	1504	1420	6.44
16	B_u	1233	1165	41.61
17	B_u	669	632	43.44
18	B_u	190	179	5.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.489	0.577	0.000
C2	-0.489	-0.577	0.000
Br3	-0.489	2.227	0.000
Br4	0.489	-2.227	0.000
H5	1.119	0.560	0.887
H6	1.119	0.560	-0.887
H7	-1.119	-0.560	0.887
H8	-1.119	-0.560	-0.887

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5125	1.9188	2.8037	1.0885	1.0885	2.1605	2.1605
C2	1.5125		2.8037	1.9188	2.1605	2.1605	1.0885	1.0885
Br3	1.9188	2.8037		4.5604	2.4807	2.4807	2.9923	2.9923
Br4	2.8037	1.9188	4.5604		2.9923	2.9923	2.4807	2.4807
H5	1.0885	2.1605	2.4807	2.9923		1.7749	2.5034	3.0688
H6	1.0885	2.1605	2.4807	2.9923	1.7749		3.0688	2.5034
H7	2.1605	1.0885	2.9923	2.4807	2.5034	3.0688		1.7749
H8	2.1605	1.0885	2.9923	2.4807	3.0688	2.5034	1.7749

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

using model chemistry: MP2/6-31G(2df,p)

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	109.014	C1	C2	H7	111.288
C1	C2	H8	111.288	C2	C1	Br3	109.014
C2	C1	H5	111.288	C2	C1	H6	111.288
Br3	C1	H5	107.949	Br3	C1	H6	107.949
Br4	C2	H7	107.949	Br4	C2	H8	107.949
H5	C1	H6	109.237	H7	C2	H8	109.237

	hartrees
Energy at 0K	-5218.847283
Energy at 298.15K
HF Energy	-5218.211021
Nuclear repulsion energy	462.374073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3209	3031	0.02	77.40	0.74	0.85
2	A	3141	2967	9.43	160.81	0.02	0.04
3	A	1490	1407	0.17	4.74	0.74	0.85
4	A	1329	1256	15.78	2.26	0.40	0.57
5	A	1215	1147	1.15	8.29	0.73	0.85
6	A	1057	998	0.44	2.21	0.75	0.86
7	A	941	889	5.64	3.56	0.36	0.53
8	A	615	581	4.87	16.20	0.06	0.11
9	A	236	223	0.87	0.74	0.28	0.43
10	A	90	85	0.18	0.65	0.64	0.78
11	B	3220	3042	0.23	26.44	0.75	0.86
12	B	3136	2962	1.40	34.75	0.75	0.86
13	B	1486	1404	10.96	12.72	0.75	0.86
14	B	1301	1228	41.38	0.60	0.75	0.86
15	B	1147	1083	1.65	2.89	0.75	0.86
16	B	870	822	13.65	0.73	0.75	0.86
17	B	649	613	6.53	6.07	0.75	0.86
18	B	372	352	4.21	1.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.303	0.694	1.192
C2	-0.303	-0.694	1.192
Br3	-0.303	1.731	-0.297
Br4	0.303	-1.731	-0.297
H5	0.004	1.223	2.097
H6	1.390	0.648	1.143
H7	-0.004	-1.223	2.097
H8	-1.390	-0.648	1.143

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5137	1.9130	2.8454	1.0908	1.0889	2.1420	2.1603
C2	1.5137		2.8454	1.9130	2.1420	2.1603	1.0908	1.0889
Br3	1.9130	2.8454		3.5150	2.4667	2.4721	3.8145	2.9860
Br4	2.8454	1.9130	3.5150		3.8145	2.9860	2.4667	2.4721
H5	1.0908	2.1420	2.4667	3.8145		1.7782	2.4464	2.5206
H6	1.0889	2.1603	2.4721	2.9860	1.7782		2.5206	3.0667
H7	2.1420	1.0908	3.8145	2.4667	2.4464	2.5206		1.7782
H8	2.1603	1.0889	2.9860	2.4721	2.5206	3.0667	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.744	C1	C2	H7	109.588
C1	C2	H8	111.156	C2	C1	Br3	111.744
C2	C1	H5	109.588	C2	C1	H6	111.156
Br3	C1	H5	107.216	Br3	C1	H6	107.687
Br4	C2	H7	107.216	Br4	C2	H8	107.687
H5	C1	H6	109.336	H7	C2	H8	109.336

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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