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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	-5218.431122
Energy at 298.15K	-5218.441356
HF Energy	-5217.854091
Nuclear repulsion energy	418.345338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3198	2988	0.00
2	A_g	1543	1442	0.00
3	A_g	1337	1249	0.00
4	A_g	1110	1037	0.00
5	A_g	708	662	0.00
6	A_g	197	184	0.00
7	A_u	3294	3078	0.41
8	A_u	1139	1065	3.47
9	A_u	771	721	3.32
10	A_u	109	102	4.50
11	B_g	3275	3060	0.00
12	B_g	1330	1243	0.00
13	B_g	973	909	0.00
14	B_u	3205	2995	5.91
15	B_u	1537	1436	5.92
16	B_u	1249	1167	58.99
17	B_u	631	590	53.69
18	B_u	184	172	6.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.569	0.000
C2	-0.493	-0.569	0.000
Br3	-0.493	2.257	0.000
Br4	0.493	-2.257	0.000
H5	1.114	0.566	0.889
H6	1.114	0.566	-0.889
H7	-1.114	-0.566	0.889
H8	-1.114	-0.566	-0.889

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5062	1.9557	2.8261	1.0842	1.0842	2.1592	2.1592
C2	1.5062		2.8261	1.9557	2.1592	2.1592	1.0842	1.0842
Br3	1.9557	2.8261		4.6211	2.4966	2.4966	3.0245	3.0245
Br4	2.8261	1.9557	4.6211		3.0245	3.0245	2.4966	2.4966
H5	1.0842	2.1592	2.4966	3.0245		1.7786	2.4987	3.0670
H6	1.0842	2.1592	2.4966	3.0245	1.7786		3.0670	2.4987
H7	2.1592	1.0842	3.0245	2.4966	2.4987	3.0670		1.7786
H8	2.1592	1.0842	3.0245	2.4966	3.0670	2.4987	1.7786

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

using model chemistry: MP2=FULL/6-31G**

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	108.750	C1	C2	H7	111.900
C1	C2	H8	111.900	C2	C1	Br3	108.750
C2	C1	H5	111.900	C2	C1	H6	111.900
Br3	C1	H5	106.905	Br3	C1	H6	106.905
Br4	C2	H7	106.905	Br4	C2	H8	106.905
H5	C1	H6	110.217	H7	C2	H8	110.217

	hartrees
Energy at 0K	-5218.429102
Energy at 298.15K
HF Energy	-5217.850610
Nuclear repulsion energy	458.051799

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	3258	3044	0.08	87.91	0.74	0.85
2	A	3180	2972	13.50	171.24	0.02	0.04
3	A	1524	1424	0.00	5.66	0.72	0.84
4	A	1357	1268	24.47	3.01	0.63	0.77
5	A	1233	1152	2.30	14.36	0.75	0.86
6	A	1070	999	0.16	3.73	0.74	0.85
7	A	945	883	5.53	5.85	0.47	0.64
8	A	587	548	7.93	16.89	0.08	0.16
9	A	234	219	0.94	0.91	0.33	0.50
10	A	95	89	0.18	0.79	0.71	0.83
11	B	3268	3054	0.96	28.87	0.75	0.86
12	B	3175	2967	1.93	44.91	0.75	0.86
13	B	1516	1416	8.75	16.39	0.75	0.86
14	B	1326	1239	56.22	0.57	0.75	0.86
15	B	1158	1082	2.54	5.22	0.75	0.86
16	B	872	815	13.42	0.92	0.75	0.86
17	B	620	579	8.84	9.04	0.75	0.86
18	B	366	342	5.87	2.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.689	1.214
C2	-0.307	-0.689	1.214
Br3	-0.307	1.745	-0.301
Br4	0.307	-1.745	-0.301
H5	0.008	1.231	2.108
H6	1.388	0.645	1.148
H7	-0.008	-1.231	2.108
H8	-1.388	-0.645	1.148

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5075	1.9465	2.8672	1.0871	1.0848	2.1408	2.1574
C2	1.5075		2.8672	1.9465	2.1408	2.1574	1.0871	1.0848
Br3	1.9465	2.8672		3.5444	2.4832	2.4869	3.8408	2.9971
Br4	2.8672	1.9465	3.5444		3.8408	2.9971	2.4832	2.4869
H5	1.0871	2.1408	2.4832	3.8408		1.7806	2.4622	2.5277
H6	1.0848	2.1574	2.4869	2.9971	1.7806		2.5277	3.0614
H7	2.1408	1.0871	3.8408	2.4832	2.4622	2.5277		1.7806
H8	2.1574	1.0848	2.9971	2.4869	2.5277	3.0614	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.589	C1	C2	H7	110.136
C1	C2	H8	111.619	C2	C1	Br3	111.589
C2	C1	H5	110.136	C2	C1	H6	111.619
Br3	C1	H5	106.410	Br3	C1	H6	106.780
Br4	C2	H7	106.410	Br4	C2	H8	106.780
H5	C1	H6	110.131	H7	C2	H8	110.131

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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