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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	-5223.604848
Energy at 298.15K	-5223.598561
HF Energy	-5217.847460
Nuclear repulsion energy	417.256784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3318	3126	0.00
2	A_g	1640	1545	0.00
3	A_g	1433	1350	0.00
4	A_g	1139	1073	0.00
5	A_g	724	682	0.00
6	A_g	204	192	0.00
7	A_u	3405	3208	1.37
8	A_u	1212	1142	2.94
9	A_u	813	766	3.14
10	A_u	110	104	6.01
11	B_g	3384	3188	0.00
12	B_g	1412	1331	0.00
13	B_g	1033	973	0.00
14	B_u	3323	3131	12.38
15	B_u	1629	1535	8.21
16	B_u	1343	1266	97.19
17	B_u	635	598	104.81
18	B_u	197	186	7.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.495	0.568	0.000
C2	-0.495	-0.568	0.000
Br3	-0.495	2.260	0.000
Br4	0.495	-2.260	0.000
H5	1.118	0.567	0.893
H6	1.118	0.567	-0.893
H7	-1.118	-0.567	0.893
H8	-1.118	-0.567	-0.893

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5078	1.9598	2.8280	1.0886	1.0886	2.1655	2.1655
C2	1.5078		2.8280	1.9598	2.1655	2.1655	1.0886	1.0886
Br3	1.9598	2.8280		4.6263	2.5025	2.5025	3.0293	3.0293
Br4	2.8280	1.9598	4.6263		3.0293	3.0293	2.5025	2.5025
H5	1.0886	2.1655	2.5025	3.0293		1.7860	2.5072	3.0783
H6	1.0886	2.1655	2.5025	3.0293	1.7860		3.0783	2.5072
H7	2.1655	1.0886	3.0293	2.5025	2.5072	3.0783		1.7860
H8	2.1655	1.0886	3.0293	2.5025	3.0783	2.5072	1.7860

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

using model chemistry: G2

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	109.050	C1	C2	H7	112.179
C1	C2	H8	112.179	C2	C1	Br3	109.050
C2	C1	H5	112.179	C2	C1	H6	112.179
Br3	C1	H5	106.376	Br3	C1	H6	106.376
Br4	C2	H7	106.376	Br4	C2	H8	106.376
H5	C1	H6	110.338	H7	C2	H8	110.338

	hartrees
Energy at 0K	-5223.601572
Energy at 298.15K	-5223.595491
HF Energy	-5217.844111
Nuclear repulsion energy	453.426038

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	3364	3169	0.05	98.51	0.75	0.86
2	A	3298	3107	25.82	181.63	0.04	0.07
3	A	1626	1532	0.03	6.21	0.75	0.86
4	A	1448	1365	38.56	2.64	0.43	0.60
5	A	1315	1239	2.54	13.08	0.74	0.85
6	A	1111	1047	0.44	4.18	0.72	0.84
7	A	992	935	8.74	6.32	0.46	0.63
8	A	595	560	17.71	26.31	0.09	0.17
9	A	244	230	1.26	1.19	0.29	0.46
10	A	90	85	0.33	1.05	0.71	0.83
11	B	3376	3181	2.79	25.00	0.75	0.86
12	B	3287	3097	2.90	49.79	0.75	0.86
13	B	1615	1521	8.14	16.65	0.75	0.86
14	B	1418	1336	89.69	2.04	0.75	0.86
15	B	1231	1160	2.59	4.71	0.75	0.86
16	B	929	875	17.09	1.23	0.75	0.86
17	B	631	595	23.35	16.23	0.75	0.86
18	B	384	362	9.12	3.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.689	1.216
C2	-0.307	-0.689	1.216
Br3	-0.307	1.747	-0.302
Br4	0.307	-1.747	-0.302
H5	0.007	1.235	2.113
H6	1.393	0.647	1.151
H7	-0.007	-1.235	2.113
H8	-1.393	-0.647	1.151

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5089	1.9493	2.8704	1.0918	1.0892	2.1459	2.1634
C2	1.5089		2.8704	1.9493	2.1459	2.1634	1.0918	1.0892
Br3	1.9493	2.8704		3.5475	2.4885	2.4922	3.8487	3.0033
Br4	2.8704	1.9493	3.5475		3.8487	3.0033	2.4885	2.4922
H5	1.0918	2.1459	2.4885	3.8487		1.7871	2.4697	2.5355
H6	1.0892	2.1634	2.4922	3.0033	1.7871		2.5355	3.0724
H7	2.1459	1.0918	3.8487	2.4885	2.4697	2.5355		1.7871
H8	2.1634	1.0892	3.0033	2.4922	2.5355	3.0724	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.396	C1	C2	H7	109.837
C1	C2	H8	112.025	C2	C1	Br3	112.396
C2	C1	H5	109.837	C2	C1	H6	112.025
Br3	C1	H5	105.817	Br3	C1	H6	106.553
Br4	C2	H7	105.817	Br4	C2	H8	106.553
H5	C1	H6	109.985	H7	C2	H8	109.985

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

using model chemistry: G2

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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