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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	-5223.694282
Energy at 298.15K
HF Energy	-5222.918961
Nuclear repulsion energy	416.274581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3151	3010	0.00
2	A_g	1516	1449	0.00
3	A_g	1346	1286	0.00
4	A_g	1091	1042	0.00
5	A_g	696	665	0.00
6	A_g	193	185	0.00
7	A_u	3235	3091	1.35
8	A_u	1133	1083	3.88
9	A_u	777	743	2.09
10	A_u	108	103	4.31
11	B_g	3214	3070	0.00
12	B_g	1316	1257	0.00
13	B_g	974	930	0.00
14	B_u	3157	3016	9.36
15	B_u	1509	1442	4.43
16	B_u	1254	1198	78.96
17	B_u	615	587	57.29
18	B_u	185	177	6.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.572	0.000
C2	-0.492	-0.572	0.000
Br3	-0.492	2.272	0.000
Br4	0.492	-2.272	0.000
H5	1.113	0.572	0.890
H6	1.113	0.572	-0.890
H7	-1.113	-0.572	0.890
H8	-1.113	-0.572	-0.890

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5095	1.9642	2.8436	1.0853	1.0853	2.1630	2.1630
C2	1.5095		2.8436	1.9642	2.1630	2.1630	1.0853	1.0853
Br3	1.9642	2.8436		4.6486	2.5015	2.5015	3.0437	3.0437
Br4	2.8436	1.9642	4.6486		3.0437	3.0437	2.5015	2.5015
H5	1.0853	2.1630	2.5015	3.0437		1.7808	2.5026	3.0715
H6	1.0853	2.1630	2.5015	3.0437	1.7808		3.0715	2.5026
H7	2.1630	1.0853	3.0437	2.5015	2.5026	3.0715		1.7808
H8	2.1630	1.0853	3.0437	2.5015	3.0715	2.5026	1.7808

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

using model chemistry: QCISD/TZVP

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	109.190	C1	C2	H7	111.903
C1	C2	H8	111.903	C2	C1	Br3	109.190
C2	C1	H5	111.903	C2	C1	H6	111.903
Br3	C1	H5	106.652	Br3	C1	H6	106.652
Br4	C2	H7	106.652	Br4	C2	H8	106.652
H5	C1	H6	110.259	H7	C2	H8	110.259

	hartrees
Energy at 0K	-5223.690863
Energy at 298.15K
HF Energy	-5222.914584
Nuclear repulsion energy	449.887996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3053	0.34
2	A	3134	2994	19.69
3	A	1498	1431	0.20
4	A	1355	1295	26.87
5	A	1223	1168	2.21
6	A	1062	1015	0.19
7	A	935	893	5.15
8	A	570	544	8.36
9	A	235	224	0.87
10	A	83	79	0.23
11	B	3208	3065	2.60
12	B	3125	2985	2.79
13	B	1490	1423	7.35
14	B	1328	1269	80.35
15	B	1147	1096	3.26
16	B	869	830	13.83
17	B	606	579	12.16
18	B	363	347	5.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.312	0.688	1.181
C2	-0.312	-0.688	1.181
Br3	-0.312	1.811	-0.294
Br4	0.312	-1.811	-0.294
H5	0.030	1.210	2.093
H6	1.394	0.640	1.101
H7	-0.030	-1.210	2.093
H8	-1.394	-0.640	1.101

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5114	1.9551	2.9015	1.0885	1.0860	2.1342	2.1635
C2	1.5114		2.9015	1.9551	2.1342	2.1635	1.0885	1.0860
Br3	1.9551	2.9015		3.6749	2.4846	2.4954	3.8605	3.0205
Br4	2.9015	1.9551	3.6749		3.8605	3.0205	2.4846	2.4954
H5	1.0885	2.1342	2.4846	3.8605		1.7804	2.4216	2.5366
H6	1.0860	2.1635	2.4954	3.0205	1.7804		2.5366	3.0677
H7	2.1342	1.0885	3.8605	2.4846	2.4216	2.5366		1.7804
H8	2.1635	1.0860	3.0205	2.4954	2.5366	3.0677	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.030	C1	C2	H7	109.262
C1	C2	H8	111.758	C2	C1	Br3	113.030
C2	C1	H5	109.262	C2	C1	H6	111.758
Br3	C1	H5	105.903	Br3	C1	H6	106.767
Br4	C2	H7	105.903	Br4	C2	H8	106.767
H5	C1	H6	109.926	H7	C2	H8	109.926

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

using model chemistry: QCISD/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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