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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	-5223.687007
Energy at 298.15K
HF Energy	-5222.918980
Nuclear repulsion energy	416.934541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3159	2995	0.00
2	A_g	1520	1441	0.00
3	A_g	1356	1285	0.00
4	A_g	1095	1038	0.00
5	A_g	709	672	0.00
6	A_g	195	185	0.00
7	A_u	3244	3075	1.26
8	A_u	1141	1082	3.90
9	A_u	779	738	2.18
10	A_u	109	103	4.31
11	B_g	3222	3055	0.00
12	B_g	1321	1253	0.00
13	B_g	978	928	0.00
14	B_u	3165	3001	9.12
15	B_u	1514	1435	4.69
16	B_u	1263	1197	75.87
17	B_u	628	595	51.56
18	B_u	186	177	6.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.573	0.000
C2	-0.491	-0.573	0.000
Br3	-0.491	2.268	0.000
Br4	0.491	-2.268	0.000
H5	1.112	0.572	0.889
H6	1.112	0.572	-0.889
H7	-1.112	-0.572	0.889
H8	-1.112	-0.572	-0.889

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5091	1.9588	2.8415	1.0848	1.0848	2.1611	2.1611
C2	1.5091		2.8415	1.9588	2.1611	2.1611	1.0848	1.0848
Br3	1.9588	2.8415		4.6417	2.4979	2.4979	3.0401	3.0401
Br4	2.8415	1.9588	4.6417		3.0401	3.0401	2.4979	2.4979
H5	1.0848	2.1611	2.4979	3.0401		1.7783	2.5009	3.0687
H6	1.0848	2.1611	2.4979	3.0401	1.7783		3.0687	2.5009
H7	2.1611	1.0848	3.0401	2.4979	2.5009	3.0687		1.7783
H8	2.1611	1.0848	3.0401	2.4979	3.0687	2.5009	1.7783

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

using model chemistry: CCD/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	109.361	C1	C2	H7	111.805
C1	C2	H8	111.805	C2	C1	Br3	109.361
C2	C1	H5	111.805	C2	C1	H6	111.805
Br3	C1	H5	106.758	Br3	C1	H6	106.758
Br4	C2	H7	106.758	Br4	C2	H8	106.758
H5	C1	H6	110.098	H7	C2	H8	110.098

	hartrees
Energy at 0K	-5223.683619
Energy at 298.15K
HF Energy	-5222.914619
Nuclear repulsion energy	450.502862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3039	0.35
2	A	3143	2980	18.85
3	A	1502	1424	0.22
4	A	1363	1292	25.44
5	A	1229	1166	1.95
6	A	1067	1012	0.14
7	A	939	890	5.05
8	A	579	549	7.45
9	A	236	223	0.86
10	A	84	79	0.24
11	B	3218	3050	2.40
12	B	3135	2972	2.75
13	B	1494	1416	7.64
14	B	1337	1268	77.01
15	B	1154	1094	3.25
16	B	873	828	13.54
17	B	616	584	10.64
18	B	365	346	5.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.688	1.177
C2	-0.311	-0.688	1.177
Br3	-0.311	1.809	-0.293
Br4	0.311	-1.809	-0.293
H5	0.030	1.209	2.090
H6	1.393	0.640	1.100
H7	-0.030	-1.209	2.090
H8	-1.393	-0.640	1.100

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5109	1.9505	2.8980	1.0879	1.0855	2.1328	2.1618
C2	1.5109		2.8980	1.9505	2.1328	2.1618	1.0879	1.0855
Br3	1.9505	2.8980		3.6712	2.4814	2.4921	3.8555	3.0175
Br4	2.8980	1.9505	3.6712		3.8555	3.0175	2.4814	2.4921
H5	1.0879	2.1328	2.4814	3.8555		1.7783	2.4179	2.5342
H6	1.0855	2.1618	2.4921	3.0175	1.7783		2.5342	3.0654
H7	2.1328	1.0879	3.8555	2.4814	2.4179	2.5342		1.7783
H8	2.1618	1.0855	3.0175	2.4921	2.5342	3.0654	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.084	C1	C2	H7	109.225
C1	C2	H8	111.687	C2	C1	Br3	113.084
C2	C1	H5	109.225	C2	C1	H6	111.687
Br3	C1	H5	105.991	Br3	C1	H6	106.855
Br4	C2	H7	105.991	Br4	C2	H8	106.855
H5	C1	H6	109.809	H7	C2	H8	109.809

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

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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