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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	-5217.838101
Energy at 298.15K	-5217.848270
HF Energy	-5217.558556
Nuclear repulsion energy	408.863313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3159	3001	0.00
2	A_g	1553	1475	0.00
3	A_g	1361	1293	0.00
4	A_g	1101	1046	0.00
5	A_g	669	635	0.00
6	A_g	187	178	0.00
7	A_u	3253	3091	4.23
8	A_u	1146	1089	2.98
9	A_u	778	739	5.88
10	A_u	106	101	4.76
11	B_g	3233	3072	0.00
12	B_g	1355	1287	0.00
13	B_g	959	911	0.00
14	B_u	3166	3008	9.26
15	B_u	1550	1473	10.87
16	B_u	1280	1216	53.50
17	B_u	587	557	52.26
18	B_u	180	171	6.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.504	0.566	0.000
C2	-0.504	-0.566	0.000
Br3	-0.504	2.313	0.000
Br4	0.504	-2.313	0.000
H5	1.124	0.572	0.898
H6	1.124	0.572	-0.898
H7	-1.124	-0.572	0.898
H8	-1.124	-0.572	-0.898

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5152	2.0169	2.8782	1.0909	1.0909	2.1795	2.1795
C2	1.5152		2.8782	2.0169	2.1795	2.1795	1.0909	1.0909
Br3	2.0169	2.8782		4.7337	2.5464	2.5464	3.0843	3.0843
Br4	2.8782	2.0169	4.7337		3.0843	3.0843	2.5464	2.5464
H5	1.0909	2.1795	2.5464	3.0843		1.7955	2.5222	3.0960
H6	1.0909	2.1795	2.5464	3.0843	1.7955		3.0960	2.5222
H7	2.1795	1.0909	3.0843	2.5464	2.5222	3.0960		1.7955
H8	2.1795	1.0909	3.0843	2.5464	3.0960	2.5222	1.7955

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

using model chemistry: MP2=FULL/6-31G

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	108.315	C1	C2	H7	112.490
C1	C2	H8	112.490	C2	C1	Br3	108.315
C2	C1	H5	112.490	C2	C1	H6	112.490
Br3	C1	H5	106.176	Br3	C1	H6	106.176
Br4	C2	H7	106.176	Br4	C2	H8	106.176
H5	C1	H6	110.759	H7	C2	H8	110.759

	hartrees
Energy at 0K	-5217.834259
Energy at 298.15K
HF Energy	-5217.553789
Nuclear repulsion energy	446.286508

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	3214	3054	0.34	106.88	0.75	0.85
2	A	3141	2984	16.78	192.36	0.02	0.03
3	A	1537	1460	0.09	8.71	0.72	0.84
4	A	1373	1305	22.46	5.55	0.59	0.74
5	A	1229	1168	2.04	28.92	0.74	0.85
6	A	1079	1025	1.36	4.33	0.69	0.82
7	A	938	891	7.21	16.21	0.57	0.73
8	A	538	511	7.98	20.35	0.12	0.22
9	A	227	216	1.04	1.95	0.51	0.68
10	A	77	74	0.24	2.23	0.74	0.85
11	B	3226	3065	3.74	32.83	0.75	0.86
12	B	3135	2978	3.13	56.51	0.75	0.86
13	B	1534	1458	12.11	24.03	0.75	0.86
14	B	1354	1286	52.71	2.44	0.75	0.86
15	B	1163	1105	2.29	11.39	0.75	0.86
16	B	870	827	17.68	1.37	0.75	0.86
17	B	580	551	10.52	16.42	0.75	0.86
18	B	356	338	6.23	5.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.317	0.689	1.240
C2	-0.317	-0.689	1.240
Br3	-0.317	1.799	-0.307
Br4	0.317	-1.799	-0.307
H5	0.024	1.245	2.135
H6	1.405	0.646	1.156
H7	-0.024	-1.245	2.135
H8	-1.405	-0.646	1.156

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5174	2.0068	2.9300	1.0939	1.0917	2.1589	2.1805
C2	1.5174		2.9300	2.0068	2.1589	2.1805	1.0939	1.0917
Br3	2.0068	2.9300		3.6543	2.5270	2.5367	3.9140	3.0495
Br4	2.9300	2.0068	3.6543		3.9140	3.0495	2.5270	2.5367
H5	1.0939	2.1589	2.5270	3.9140		1.7959	2.4914	2.5647
H6	1.0917	2.1805	2.5367	3.0495	1.7959		2.5647	3.0922
H7	2.1589	1.0939	3.9140	2.5270	2.4914	2.5647		1.7959
H8	2.1805	1.0917	3.0495	2.5367	2.5647	3.0922	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.733	C1	C2	H7	110.480
C1	C2	H8	112.363	C2	C1	Br3	111.733
C2	C1	H5	110.480	C2	C1	H6	112.363
Br3	C1	H5	105.340	Br3	C1	H6	106.108
Br4	C2	H7	105.340	Br4	C2	H8	106.108
H5	C1	H6	110.515	H7	C2	H8	110.515

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

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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