CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C4V	¹A₁

Energy calculated at MP3=FULL/6-31G

	hartrees
Energy at 0K	-128.880420
Energy at 298.15K	-128.890800
HF Energy	-128.492244
Nuclear repulsion energy	134.170574

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP3=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2755	2755	34.05
2	A₁	2741	2741	13.99
3	A₁	1941	1941	31.05
4	A₁	1232	1232	12.36
5	A₁	1021	1021	0.01
6	A₁	802	802	2.61
7	A₁	718	718	0.80
8	A₂	1386	1386	0.00
9	A₂	794	794	0.00
10	B₁	1890	1890	0.00
11	B₁	1060	1060	0.00
12	B₁	745	745	0.00
13	B₁	657	657	0.00
14	B₂	2730	2730	0.00
15	B₂	1676	1676	0.00
16	B₂	801	801	0.00
17	B₂	726	726	0.00
18	B₂	451	451	0.00
19	E	2738	2738	88.61
19	E	2738	2738	88.61
20	E	1895	1895	26.23
20	E	1895	1895	26.23
21	E	1525	1525	112.47
21	E	1525	1525	112.47
22	E	1133	1133	8.33
22	E	1133	1133	8.33
23	E	943	943	5.95
23	E	943	943	5.95
24	E	920	920	30.51
24	E	920	920	30.51
25	E	788	788	0.47
25	E	788	788	0.47
26	E	621	621	31.70
26	E	621	621	31.70
27	E	564	564	5.37
27	E	564	564	5.37

Unscaled Zero Point Vibrational Energy (zpe) 23188.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23188.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31G

A	B	C
0.22924	0.22924	0.15942

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-31G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.983
H2	0.000	0.000	2.170
B3	0.000	1.292	-0.147
B4	1.292	0.000	-0.147
B5	0.000	-1.292	-0.147
B6	-1.292	0.000	-0.147
H7	0.000	2.471	0.013
H8	2.471	0.000	0.013
H9	0.000	-2.471	0.013
H10	-2.471	0.000	0.013
H11	0.971	0.971	-1.047
H12	0.971	-0.971	-1.047
H13	-0.971	-0.971	-1.047
H14	-0.971	0.971	-1.047

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1870	1.7167	1.7167	1.7167	1.7167	2.6543	2.6543	2.6543	2.6543	2.4498	2.4498	2.4498	2.4498
H2	1.1870		2.6531	2.6531	2.6531	2.6531	3.2796	3.2796	3.2796	3.2796	3.4969	3.4969	3.4969	3.4969
B3	1.7167	2.6531		1.8275	2.5845	1.8275	1.1896	2.7931	3.7666	2.7931	1.3615	2.6211	2.6211	1.3615
B4	1.7167	2.6531	1.8275		1.8275	2.5845	2.7931	1.1896	2.7931	3.7666	1.3615	1.3615	2.6211	2.6211
B5	1.7167	2.6531	2.5845	1.8275		1.8275	3.7666	2.7931	1.1896	2.7931	2.6211	1.3615	1.3615	2.6211
B6	1.7167	2.6531	1.8275	2.5845	1.8275		2.7931	3.7666	2.7931	1.1896	2.6211	2.6211	1.3615	1.3615
H7	2.6543	3.2796	1.1896	2.7931	3.7666	2.7931		3.4944	4.9418	3.4944	2.0776	3.7294	3.7294	2.0776
H8	2.6543	3.2796	2.7931	1.1896	2.7931	3.7666	3.4944		3.4944	4.9418	2.0776	2.0776	3.7294	3.7294
H9	2.6543	3.2796	3.7666	2.7931	1.1896	2.7931	4.9418	3.4944		3.4944	3.7294	2.0776	2.0776	3.7294
H10	2.6543	3.2796	2.7931	3.7666	2.7931	1.1896	3.4944	4.9418	3.4944		3.7294	3.7294	2.0776	2.0776
H11	2.4498	3.4969	1.3615	1.3615	2.6211	2.6211	2.0776	2.0776	3.7294	3.7294		1.9411	2.7451	1.9411
H12	2.4498	3.4969	2.6211	1.3615	1.3615	2.6211	3.7294	2.0776	2.0776	3.7294	1.9411		1.9411	2.7451
H13	2.4498	3.4969	2.6211	2.6211	1.3615	1.3615	3.7294	3.7294	2.0776	2.0776	2.7451	1.9411		1.9411
H14	2.4498	3.4969	1.3615	2.6211	2.6211	1.3615	2.0776	3.7294	3.7294	2.0776	1.9411	2.7451	1.9411

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.841	B1	B3	B6	57.841
B1	B3	H7	131.065	B1	B3	H11	104.883
B1	B3	H14	104.883	B1	B4	B3	57.841
B1	B4	B5	57.841	B1	B4	H11	104.883
B1	B4	H12	104.883	B1	B5	B6	57.841
B1	B5	H9	131.065	B1	B5	H12	104.883
B1	B5	H13	104.883	B1	B6	H10	131.065
B1	B6	H13	104.883	B1	B6	H14	104.883
B2	B1	B3	131.172	B2	B1	B4	131.172
B2	B1	B5	131.172	B2	B1	B6	131.172
B3	B1	B4	64.317	B3	B1	B5	97.656
B3	B1	B6	64.317	B3	B4	B5	90.000
B3	B4	H8	134.477	B3	B4	H11	47.846
B3	B4	H12	109.691	B3	B6	B5	90.000
B3	B6	H10	134.477	B3	B6	H13	109.691
B3	B6	H14	47.846	B3	H11	B4	84.307
B3	H14	B6	84.307	B4	B1	B5	64.317
B4	B1	B6	97.656	B4	B3	B6	90.000
B4	B3	H7	134.477	B4	B3	H11	47.846
B4	B3	H14	109.691	B4	B5	B6	90.000
B4	B5	H9	134.477	B4	B5	H12	47.846
B4	B5	H13	109.691	B4	H12	B5	84.307
B5	B1	B6	64.317	B5	B4	H8	134.477
B5	B4	H11	109.691	B5	B4	H12	47.846
B5	B6	H10	134.477	B5	B6	H13	47.846
B5	B6	H14	109.691	B5	H13	B6	84.307
B6	B3	H7	134.477	B6	B3	H11	109.691
B6	B3	H14	47.846	B6	B5	H9	134.477
B6	B5	H12	109.691	B6	B5	H13	47.846
H7	B3	H11	108.864	H7	B3	H14	108.864
H8	B4	H11	108.864	H8	B4	H12	108.864
H9	B5	H12	108.864	H9	B5	H13	108.864
H10	B6	H13	108.864	H10	B6	H14	108.864

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP3=FULL/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for B5H9 (pentaborane9)

using model chemistry: MP3=FULL/6-31G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)