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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	-5219.034158
Energy at 298.15K	-5219.044490
HF Energy	-5218.213846
Nuclear repulsion energy	426.850225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	2972	0.00
2	A_g	1515	1424	0.00
3	A_g	1326	1246	0.00
4	A_g	1103	1037	0.00
5	A_g	752	707	0.00
6	A_g	209	196	0.00
7	A_u	3248	3053	0.04
8	A_u	1153	1084	3.37
9	A_u	775	728	3.67
10	A_u	114	107	3.88
11	B_g	3227	3033	0.00
12	B_g	1326	1246	0.00
13	B_g	983	924	0.00
14	B_u	3170	2980	5.31
15	B_u	1516	1425	6.93
16	B_u	1245	1170	39.84
17	B_u	689	647	41.40
18	B_u	195	184	5.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.486	0.576	0.000
C2	-0.486	-0.576	0.000
Br3	-0.486	2.208	0.000
Br4	0.486	-2.208	0.000
H5	1.117	0.553	0.884
H6	1.117	0.553	-0.884
H7	-1.117	-0.553	0.884
H8	-1.117	-0.553	-0.884

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5077	1.8990	2.7839	1.0865	1.0865	2.1512	2.1512
C2	1.5077		2.7839	1.8990	2.1512	2.1512	1.0865	1.0865
Br3	1.8990	2.7839		4.5210	2.4674	2.4674	2.9670	2.9670
Br4	2.7839	1.8990	4.5210		2.9670	2.9670	2.4674	2.4674
H5	1.0865	2.1512	2.4674	2.9670		1.7684	2.4932	3.0567
H6	1.0865	2.1512	2.4674	2.9670	1.7684		3.0567	2.4932
H7	2.1512	1.0865	2.9670	2.4674	2.4932	3.0567		1.7684
H8	2.1512	1.0865	2.9670	2.4674	3.0567	2.4932	1.7684

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

using model chemistry: MP2=FULL/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	109.063	C1	C2	H7	111.002
C1	C2	H8	111.002	C2	C1	Br3	109.063
C2	C1	H5	111.002	C2	C1	H6	111.002
Br3	C1	H5	108.380	Br3	C1	H6	108.380
Br4	C2	H7	108.380	Br4	C2	H8	108.380
H5	C1	H6	108.940	H7	C2	H8	108.940

	hartrees
Energy at 0K	-5219.033195
Energy at 298.15K
HF Energy	-5218.210264
Nuclear repulsion energy	467.433260

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	3214	3021	0.01	76.04	0.75	0.85
2	A	3148	2959	10.22	161.63	0.02	0.05
3	A	1502	1412	0.23	4.72	0.74	0.85
4	A	1342	1261	15.28	2.19	0.45	0.62
5	A	1229	1156	1.48	7.98	0.73	0.84
6	A	1070	1006	0.37	2.22	0.75	0.86
7	A	953	896	5.54	3.37	0.35	0.52
8	A	632	594	4.57	15.34	0.06	0.11
9	A	242	227	0.83	0.68	0.29	0.45
10	A	95	89	0.16	0.58	0.64	0.78
11	B	3227	3033	0.34	25.84	0.75	0.86
12	B	3143	2954	1.46	34.94	0.75	0.86
13	B	1499	1409	11.73	12.57	0.75	0.86
14	B	1311	1232	37.50	0.39	0.75	0.86
15	B	1164	1094	1.86	2.90	0.75	0.86
16	B	880	827	13.50	0.72	0.75	0.86
17	B	667	627	5.90	5.48	0.75	0.86
18	B	381	359	3.97	1.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.300	0.692	1.188
C2	-0.300	-0.692	1.188
Br3	-0.300	1.705	-0.296
Br4	0.300	-1.705	-0.296
H5	-0.001	1.220	2.092
H6	1.385	0.644	1.149
H7	0.001	-1.220	2.092
H8	-1.385	-0.644	1.149

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5084	1.8946	2.8190	1.0889	1.0869	2.1353	2.1514
C2	1.5084		2.8190	1.8946	2.1353	2.1514	1.0889	1.0869
Br3	1.8946	2.8190		3.4624	2.4550	2.4605	3.7874	2.9640
Br4	2.8190	1.8946	3.4624		3.7874	2.9640	2.4550	2.4605
H5	1.0889	2.1353	2.4550	3.7874		1.7723	2.4391	2.5061
H6	1.0869	2.1514	2.4605	2.9640	1.7723		2.5061	3.0559
H7	2.1353	1.0889	3.7874	2.4550	2.4391	2.5061		1.7723
H8	2.1514	1.0869	2.9640	2.4605	2.5061	3.0559	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.366	C1	C2	H7	109.542
C1	C2	H8	110.948	C2	C1	Br3	111.366
C2	C1	H5	109.542	C2	C1	H6	110.948
Br3	C1	H5	107.656	Br3	C1	H6	108.155
Br4	C2	H7	107.656	Br4	C2	H8	108.155
H5	C1	H6	109.086	H7	C2	H8	109.086

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

using model chemistry: MP2=FULL/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-)