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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	-5198.620910
Energy at 298.15K	-5198.631163
HF Energy	-5198.175117
Nuclear repulsion energy	415.233254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3152	2999	0.00
2	A_g	1573	1496	0.00
3	A_g	1352	1286	0.00
4	A_g	1034	983	0.00
5	A_g	711	676	0.00
6	A_g	198	188	0.00
7	A_u	3238	3081	0.53
8	A_u	1162	1105	3.14
9	A_u	795	756	5.73
10	A_u	111	105	4.59
11	B_g	3216	3060	0.00
12	B_g	1355	1289	0.00
13	B_g	986	938	0.00
14	B_u	3161	3007	4.57
15	B_u	1575	1498	10.12
16	B_u	1272	1210	47.58
17	B_u	638	607	53.98
18	B_u	186	177	7.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.504	0.575	0.000
C2	-0.504	-0.575	0.000
Br3	-0.504	2.270	0.000
Br4	0.504	-2.270	0.000
H5	1.123	0.567	0.897
H6	1.123	0.567	-0.897
H7	-1.123	-0.567	0.897
H8	-1.123	-0.567	-0.897

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5288	1.9726	2.8450	1.0895	1.0895	2.1801	2.1801
C2	1.5288		2.8450	1.9726	2.1801	2.1801	1.0895	1.0895
Br3	1.9726	2.8450		4.6512	2.5204	2.5204	3.0390	3.0390
Br4	2.8450	1.9726	4.6512		3.0390	3.0390	2.5204	2.5204
H5	1.0895	2.1801	2.5204	3.0390		1.7937	2.5150	3.0891
H6	1.0895	2.1801	2.5204	3.0390	1.7937		3.0891	2.5150
H7	2.1801	1.0895	3.0390	2.5204	2.5150	3.0891		1.7937
H8	2.1801	1.0895	3.0390	2.5204	3.0891	2.5150	1.7937

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

using model chemistry: MP2/3-21G*

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	108.023	C1	C2	H7	111.641
C1	C2	H8	111.641	C2	C1	Br3	108.023
C2	C1	H5	111.641	C2	C1	H6	111.641
Br3	C1	H5	107.246	Br3	C1	H6	107.246
Br4	C2	H7	107.246	Br4	C2	H8	107.246
H5	C1	H6	110.803	H7	C2	H8	110.803

	hartrees
Energy at 0K	-5198.618076
Energy at 298.15K
HF Energy	-5198.171206
Nuclear repulsion energy	456.518704

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	3198	3042	0.04	85.67	0.75	0.86
2	A	3134	2981	11.10	156.02	0.02	0.05
3	A	1557	1481	0.00	8.12	0.69	0.82
4	A	1371	1304	20.38	4.56	0.71	0.83
5	A	1234	1174	2.66	18.83	0.75	0.86
6	A	1023	973	0.28	4.00	0.72	0.84
7	A	953	907	8.60	6.37	0.55	0.71
8	A	593	564	8.22	15.94	0.10	0.17
9	A	231	220	0.99	0.82	0.38	0.55
10	A	87	82	0.19	0.84	0.72	0.84
11	B	3212	3055	1.11	25.49	0.75	0.86
12	B	3127	2975	1.39	47.34	0.75	0.86
13	B	1560	1484	12.59	20.97	0.75	0.86
14	B	1359	1292	42.73	0.22	0.75	0.86
15	B	1184	1126	2.37	7.00	0.75	0.86
16	B	885	842	15.36	0.76	0.75	0.86
17	B	629	599	7.58	9.13	0.75	0.86
18	B	368	350	6.19	2.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.700	1.239
C2	-0.310	-0.700	1.239
Br3	-0.310	1.738	-0.307
Br4	0.310	-1.738	-0.307
H5	-0.000	1.251	2.130
H6	1.397	0.652	1.176
H7	0.000	-1.251	2.130
H8	-1.397	-0.652	1.176

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5310	1.9623	2.8869	1.0930	1.0901	2.1670	2.1784
C2	1.5310		2.8869	1.9623	2.1670	2.1784	1.0930	1.0901
Br3	1.9623	2.8869		3.5318	2.5045	2.5085	3.8692	3.0155
Br4	2.8869	1.9623	3.5318		3.8692	3.0155	2.5045	2.5085
H5	1.0930	2.1670	2.5045	3.8692		1.7952	2.5014	2.5460
H6	1.0901	2.1784	2.5085	3.0155	1.7952		2.5460	3.0835
H7	2.1670	1.0930	3.8692	2.5045	2.5014	2.5460		1.7952
H8	2.1784	1.0901	3.0155	2.5085	2.5460	3.0835	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	110.856	C1	C2	H7	110.232
C1	C2	H8	111.311	C2	C1	Br3	110.856
C2	C1	H5	110.232	C2	C1	H6	111.311
Br3	C1	H5	106.625	Br3	C1	H6	107.036
Br4	C2	H7	106.625	Br4	C2	H8	107.036
H5	C1	H6	110.634	H7	C2	H8	110.634

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

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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