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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2	¹A₁
1	2	no	C1	¹A

	hartrees
Energy at 0K	-1888.280584
Energy at 298.15K	-1888.280149
HF Energy	-1887.566627
Nuclear repulsion energy	424.398641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1171	1113	0.00
2	A₁	420	399	0.00
3	A₁	179	170	0.00
4	B₁	25	23	0.00
5	B₂	762	724	163.84
6	B₂	306	291	4.46
7	E	970	921	368.46
7	E	970	921	368.46
8	E	510	485	7.58
8	E	510	485	7.58
9	E	98	93	1.22
9	E	98	93	1.22

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.775
B2	0.000	0.000	-0.775
Cl3	0.000	1.492	1.642
Cl4	0.000	-1.492	1.642
Cl5	1.492	0.000	-1.642
Cl6	-1.492	0.000	-1.642

	B1	B2	Cl3	Cl4	Cl5	Cl6
B1		1.5502	1.7257	1.7257	2.8404	2.8404
B2	1.5502		2.8404	2.8404	1.7257	1.7257
Cl3	1.7257	2.8404		2.9847	3.9031	3.9031
Cl4	1.7257	2.8404	2.9847		3.9031	3.9031
Cl5	2.8404	1.7257	3.9031	3.9031		2.9847
Cl6	2.8404	1.7257	3.9031	3.9031	2.9847

All results from a given calculation for B₂Cl₄ (Diboron tetrachloride)

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (D2)

Conformer 2 (C1)

	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
B1	B2	Cl5	120.142	B1	B2	Cl6	120.142
B2	B1	Cl3	120.142	B2	B1	Cl4	120.142
Cl3	B1	Cl4	119.717	Cl5	B2	Cl6	119.717

	hartrees
Energy at 0K	-1888.277166
Energy at 298.15K
HF Energy	-1887.562077
Nuclear repulsion energy	427.040835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1133	1077	0.00
2	A_g	418	398	0.00
3	A_g	199	189	0.00
4	A_u	27i	26i	0.00
5	B_1u	765	727	167.19
6	B_1u	312	296	3.88
7	B_2g	572	543	0.00
8	B_2u	985	936	695.45
9	B_2u	123	117	0.33
10	B_3g	1004	954	0.00
11	B_3g	264	251	0.00
12	B_3u	267	254	6.79

Atom	y (Å)	z (Å)
B1	0.000	0.774
B2	0.000	-0.774
Cl3	1.472	1.667
Cl4	-1.472	1.667
Cl5	1.472	-1.667
Cl6	-1.472	-1.667

	B1	B2	Cl3	Cl4	Cl5	Cl6
B1		1.5483	1.7218	1.7218	2.8507	2.8507
B2	1.5483		2.8507	2.8507	1.7218	1.7218
Cl3	1.7218	2.8507		2.9445	3.3338	4.4479
Cl4	1.7218	2.8507	2.9445		4.4479	3.3338
Cl5	2.8507	1.7218	3.3338	4.4479		2.9445
Cl6	2.8507	1.7218	4.4479	3.3338	2.9445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	Cl5	121.231	B1	B2	Cl6	121.231
B2	B1	Cl3	121.231	B2	B1	Cl4	121.231
Cl3	B1	Cl4	117.538	Cl5	B2	Cl6	117.538

All results from a given calculation for B2Cl4 (Diboron tetrachloride)

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (D2)

Conformer 2 (C1)

All results from a given calculation for B₂Cl₄ (Diboron tetrachloride)