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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	-5218.437304
Energy at 298.15K
HF Energy	-5217.886437
Nuclear repulsion energy	416.470223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	2988	0.00
2	A_g	1546	1439	0.00
3	A_g	1362	1267	0.00
4	A_g	1109	1032	0.00
5	A_g	707	657	0.00
6	A_g	198	184	0.00
7	A_u	3298	3068	0.11
8	A_u	1145	1065	3.86
9	A_u	783	729	2.71
10	A_u	129	120	4.97
11	B_g	3276	3049	0.00
12	B_g	1331	1238	0.00
13	B_g	993	924	0.00
14	B_u	3216	2992	5.52
15	B_u	1540	1433	6.18
16	B_u	1267	1179	72.11
17	B_u	625	581	56.42
18	B_u	181	168	6.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.574	0.000
C2	-0.491	-0.574	0.000
Br3	-0.491	2.271	0.000
Br4	0.491	-2.271	0.000
H5	1.112	0.576	0.889
H6	1.112	0.576	-0.889
H7	-1.112	-0.576	0.889
H8	-1.112	-0.576	-0.889

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5106	1.9616	2.8448	1.0836	1.0836	2.1634	2.1634
C2	1.5106		2.8448	1.9616	2.1634	2.1634	1.0836	1.0836
Br3	1.9616	2.8448		4.6475	2.4969	2.4969	3.0461	3.0461
Br4	2.8448	1.9616	4.6475		3.0461	3.0461	2.4969	2.4969
H5	1.0836	2.1634	2.4969	3.0461		1.7771	2.5038	3.0704
H6	1.0836	2.1634	2.4969	3.0461	1.7771		3.0704	2.5038
H7	2.1634	1.0836	3.0461	2.4969	2.5038	3.0704		1.7771
H8	2.1634	1.0836	3.0461	2.4969	3.0704	2.5038	1.7771

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

using model chemistry: MP3/6-31+G**

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	109.342	C1	C2	H7	111.955
C1	C2	H8	111.955	C2	C1	Br3	109.342
C2	C1	H5	111.955	C2	C1	H6	111.955
Br3	C1	H5	106.568	Br3	C1	H6	106.568
Br4	C2	H7	106.568	Br4	C2	H8	106.568
H5	C1	H6	110.162	H7	C2	H8	110.162

	hartrees
Energy at 0K	-5218.434450
Energy at 298.15K
HF Energy	-5217.882804
Nuclear repulsion energy	450.077658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3035	0.04
2	A	3194	2972	13.56
3	A	1533	1427	0.09
4	A	1371	1275	26.12
5	A	1242	1156	1.60
6	A	1085	1010	0.02
7	A	950	884	5.66
8	A	575	535	7.87
9	A	246	228	1.06
10	A	75	69	0.27
11	B	3272	3045	0.50
12	B	3185	2964	2.03
13	B	1527	1421	10.16
14	B	1341	1248	76.34
15	B	1163	1082	3.07
16	B	890	828	13.82
17	B	612	569	13.34
18	B	376	350	5.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.684	1.175
C2	-0.322	-0.684	1.175
Br3	-0.322	1.809	-0.292
Br4	0.322	-1.809	-0.292
H5	0.056	1.210	2.088
H6	1.400	0.625	1.082
H7	-0.056	-1.210	2.088
H8	-1.400	-0.625	1.082

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5116	1.9577	2.8928	1.0866	1.0841	2.1359	2.1646
C2	1.5116		2.8928	1.9577	2.1359	2.1646	1.0866	1.0841
Br3	1.9577	2.8928		3.6747	2.4837	2.5010	3.8535	2.9955
Br4	2.8928	1.9577	3.6747		3.8535	2.9955	2.4837	2.5010
H5	1.0866	2.1359	2.4837	3.8535		1.7783	2.4219	2.5491
H6	1.0841	2.1646	2.5010	2.9955	1.7783		2.5491	3.0662
H7	2.1359	1.0866	3.8535	2.4837	2.4219	2.5491		1.7783
H8	2.1646	1.0841	2.9955	2.5010	2.5491	3.0662	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.346	C1	C2	H7	109.497
C1	C2	H8	111.949	C2	C1	Br3	112.346
C2	C1	H5	109.497	C2	C1	H6	111.949
Br3	C1	H5	105.756	Br3	C1	H6	107.078
Br4	C2	H7	105.756	Br4	C2	H8	107.078
H5	C1	H6	110.008	H7	C2	H8	110.008

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

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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