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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	-5224.204907
Energy at 298.15K	-5224.215189
HF Energy	-5222.827746
Nuclear repulsion energy	419.189412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3148	2987	0.00
2	A_g	1502	1424	0.00
3	A_g	1339	1270	0.00
4	A_g	1098	1041	0.00
5	A_g	719	682	0.00
6	A_g	200	189	0.00
7	A_u	3236	3070	1.13
8	A_u	1147	1088	5.63
9	A_u	777	737	4.16
10	A_u	115	109	3.83
11	B_g	3216	3050	0.00
12	B_g	1317	1249	0.00
13	B_g	982	932	0.00
14	B_u	3156	2994	8.35
15	B_u	1496	1419	5.68
16	B_u	1252	1188	61.40
17	B_u	644	611	48.16
18	B_u	188	179	5.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.575	0.000
C2	-0.490	-0.575	0.000
Br3	-0.490	2.254	0.000
Br4	0.490	-2.254	0.000
H5	1.115	0.566	0.891
H6	1.115	0.566	-0.891
H7	-1.115	-0.566	0.891
H8	-1.115	-0.566	-0.891

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5109	1.9438	2.8285	1.0887	1.0887	2.1618	2.1618
C2	1.5109		2.8285	1.9438	2.1618	2.1618	1.0887	1.0887
Br3	1.9438	2.8285		4.6124	2.4938	2.4938	3.0225	3.0225
Br4	2.8285	1.9438	4.6124		3.0225	3.0225	2.4938	2.4938
H5	1.0887	2.1618	2.4938	3.0225		1.7823	2.5017	3.0717
H6	1.0887	2.1618	2.4938	3.0225	1.7823		3.0717	2.5017
H7	2.1618	1.0887	3.0225	2.4938	2.5017	3.0717		1.7823
H8	2.1618	1.0887	3.0225	2.4938	3.0717	2.5017	1.7823

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

using model chemistry: MP2=FULL/6-311G**

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	109.279	C1	C2	H7	111.496
C1	C2	H8	111.496	C2	C1	Br3	109.279
C2	C1	H5	111.496	C2	C1	H6	111.496
Br3	C1	H5	107.255	Br3	C1	H6	107.255
Br4	C2	H7	107.255	Br4	C2	H8	107.255
H5	C1	H6	109.875	H7	C2	H8	109.875

	hartrees
Energy at 0K	-5224.201534
Energy at 298.15K
HF Energy	-5222.823500
Nuclear repulsion energy	454.035865

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	3200	3035	0.23	97.73	0.75	0.85
2	A	3133	2972	16.69	206.90	0.02	0.04
3	A	1484	1408	0.34	4.66	0.61	0.75
4	A	1350	1281	23.67	3.10	0.68	0.81
5	A	1226	1163	2.63	12.94	0.75	0.85
6	A	1070	1015	0.12	2.63	0.72	0.84
7	A	943	895	6.36	7.07	0.46	0.63
8	A	593	563	6.16	15.44	0.08	0.15
9	A	240	228	0.83	1.48	0.53	0.70
10	A	87	83	0.17	1.31	0.73	0.84
11	B	3211	3046	1.89	29.44	0.75	0.86
12	B	3127	2966	2.84	44.64	0.75	0.86
13	B	1476	1400	10.02	13.40	0.75	0.86
14	B	1324	1256	61.31	1.26	0.75	0.86
15	B	1155	1096	3.97	5.48	0.75	0.86
16	B	873	828	15.94	1.57	0.75	0.86
17	B	630	597	9.80	9.56	0.75	0.86
18	B	370	351	4.64	2.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.691	1.179
C2	-0.307	-0.691	1.179
Br3	-0.307	1.787	-0.294
Br4	0.307	-1.787	-0.294
H5	0.018	1.212	2.094
H6	1.394	0.642	1.113
H7	-0.018	-1.212	2.094
H8	-1.394	-0.642	1.113

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5123	1.9363	2.8823	1.0917	1.0893	2.1360	2.1620
C2	1.5123		2.8823	1.9363	2.1360	2.1620	1.0917	1.0893
Br3	1.9363	2.8823		3.6257	2.4776	2.4864	3.8439	3.0091
Br4	2.8823	1.9363	3.6257		3.8439	3.0091	2.4776	2.4864
H5	1.0917	2.1360	2.4776	3.8439		1.7834	2.4238	2.5283
H6	1.0893	2.1620	2.4864	3.0091	1.7834		2.5283	3.0687
H7	2.1360	1.0917	3.8439	2.4776	2.4238	2.5283		1.7834
H8	2.1620	1.0893	3.0091	2.4864	2.5283	3.0687	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.822	C1	C2	H7	109.158
C1	C2	H8	111.369	C2	C1	Br3	112.822
C2	C1	H5	109.158	C2	C1	H6	111.369
Br3	C1	H5	106.452	Br3	C1	H6	107.189
Br4	C2	H7	106.452	Br4	C2	H8	107.189
H5	C1	H6	109.704	H7	C2	H8	109.704

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

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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