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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	-5223.822625
Energy at 298.15K	-5223.832870
HF Energy	-5223.022488
Nuclear repulsion energy	421.205012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3136	2978	0.00
2	A_g	1491	1416	0.00
3	A_g	1299	1234	0.00
4	A_g	1092	1037	0.00
5	A_g	714	678	0.00
6	A_g	197	187	0.00
7	A_u	3224	3061	0.02
8	A_u	1123	1067	3.64
9	A_u	763	724	3.49
10	A_u	110	104	4.10
11	B_g	3203	3041	0.00
12	B_g	1300	1234	0.00
13	B_g	962	914	0.00
14	B_u	3145	2986	5.80
15	B_u	1490	1415	7.15
16	B_u	1222	1161	49.81
17	B_u	647	615	49.33
18	B_u	183	173	5.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.571	0.000
C2	-0.491	-0.571	0.000
Br3	-0.491	2.241	0.000
Br4	0.491	-2.241	0.000
H5	1.114	0.566	0.888
H6	1.114	0.566	-0.888
H7	-1.114	-0.566	0.888
H8	-1.114	-0.566	-0.888

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5056	1.9364	2.8116	1.0847	1.0847	2.1577	2.1577
C2	1.5056		2.8116	1.9364	2.1577	2.1577	1.0847	1.0847
Br3	1.9364	2.8116		4.5873	2.4828	2.4828	3.0093	3.0093
Br4	2.8116	1.9364	4.5873		3.0093	3.0093	2.4828	2.4828
H5	1.0847	2.1577	2.4828	3.0093		1.7757	2.4989	3.0656
H6	1.0847	2.1577	2.4828	3.0093	1.7757		3.0656	2.4989
H7	2.1577	1.0847	3.0093	2.4828	2.4989	3.0656		1.7757
H8	2.1577	1.0847	3.0093	2.4828	3.0656	2.4989	1.7757

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

using model chemistry: MP2/cc-pVTZ

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	108.897	C1	C2	H7	111.784
C1	C2	H8	111.784	C2	C1	Br3	108.897
C2	C1	H5	111.784	C2	C1	H6	111.784
Br3	C1	H5	107.139	Br3	C1	H6	107.139
Br4	C2	H7	107.139	Br4	C2	H8	107.139
H5	C1	H6	109.875	H7	C2	H8	109.875

	hartrees
Energy at 0K	-5223.819737
Energy at 298.15K
HF Energy	-5223.018182
Nuclear repulsion energy	457.344426

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	3188	3027	0.05	87.13	0.74	0.85
2	A	3123	2965	13.90	221.13	0.01	0.03
3	A	1474	1400	0.31	3.52	0.69	0.82
4	A	1322	1255	17.77	1.68	0.44	0.62
5	A	1208	1147	1.77	7.44	0.72	0.84
6	A	1058	1004	0.44	1.80	0.73	0.84
7	A	928	881	6.15	4.61	0.38	0.55
8	A	597	567	5.46	17.05	0.06	0.11
9	A	234	222	0.94	1.29	0.49	0.66
10	A	85	80	0.19	0.99	0.71	0.83
11	B	3200	3038	0.53	27.87	0.75	0.86
12	B	3117	2960	2.18	39.09	0.75	0.86
13	B	1471	1396	10.92	9.98	0.75	0.86
14	B	1295	1229	52.64	2.43	0.75	0.86
15	B	1140	1082	2.32	3.14	0.75	0.86
16	B	864	820	14.94	1.25	0.75	0.86
17	B	632	600	9.33	7.60	0.75	0.86
18	B	364	346	4.40	1.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.688	1.181
C2	-0.309	-0.688	1.181
Br3	-0.309	1.766	-0.294
Br4	0.309	-1.766	-0.294
H5	0.024	1.217	2.087
H6	1.391	0.640	1.109
H7	-0.024	-1.217	2.087
H8	-1.391	-0.640	1.109

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5072	1.9286	2.8629	1.0875	1.0854	2.1353	2.1575
C2	1.5072		2.8629	1.9286	2.1353	2.1575	1.0875	1.0854
Br3	1.9286	2.8629		3.5863	2.4658	2.4746	3.8277	2.9883
Br4	2.8629	1.9286	3.5863		3.8277	2.9883	2.4658	2.4746
H5	1.0875	2.1353	2.4658	3.8277		1.7769	2.4349	2.5311
H6	1.0854	2.1575	2.4746	2.9883	1.7769		2.5311	3.0617
H7	2.1353	1.0875	3.8277	2.4658	2.4349	2.5311		1.7769
H8	2.1575	1.0854	2.9883	2.4746	2.5311	3.0617	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.291	C1	C2	H7	109.703
C1	C2	H8	111.615	C2	C1	Br3	112.291
C2	C1	H5	109.703	C2	C1	H6	111.615
Br3	C1	H5	106.308	Br3	C1	H6	107.027
Br4	C2	H7	106.308	Br4	C2	H8	107.027
H5	C1	H6	109.721	H7	C2	H8	109.721

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

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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