CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-129.439505
Energy at 298.15K	-129.449826
HF Energy	-129.439505
Nuclear repulsion energy	135.448388

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2678	2650	26.55
2	A₁	2661	2634	2.48
3	A₁	1976	1956	12.75
4	A₁	1111	1100	4.05
5	A₁	978	968	0.68
6	A₁	794	786	2.08
7	A₁	697	690	0.27
8	A₂	1441	1426	0.00
9	A₂	841	833	0.00
10	B₁	1937	1917	0.00
11	B₁	984	974	0.00
12	B₁	767	759	0.00
13	B₁	607	600	0.00
14	B₂	2648	2621	0.00
15	B₂	1654	1637	0.00
16	B₂	780	772	0.00
17	B₂	705	698	0.00
18	B₂	476	471	0.00
19	E	2657	2630	76.77
19	E	2657	2630	76.77
20	E	1937	1917	17.28
20	E	1937	1917	17.28
21	E	1529	1513	49.62
21	E	1529	1513	49.62
22	E	1029	1018	0.25
22	E	1029	1018	0.25
23	E	918	909	8.42
23	E	918	909	8.42
24	E	883	874	16.04
24	E	883	874	16.04
25	E	785	777	0.00
25	E	785	777	0.00
26	E	624	618	8.36
26	E	624	618	8.36
27	E	581	575	2.41
27	E	581	575	2.41

Unscaled Zero Point Vibrational Energy (zpe) 22809.1 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 22574.2 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 PBEPBE/6-31G(2df,p)

A	B	C
0.23359	0.23359	0.16410

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.989
H2	0.000	0.000	2.178
B3	0.000	1.270	-0.143
B4	1.270	0.000	-0.143
B5	0.000	-1.270	-0.143
B6	-1.270	0.000	-0.143
H7	0.000	2.455	-0.016
H8	2.455	0.000	-0.016
H9	0.000	-2.455	-0.016
H10	-2.455	0.000	-0.016
H11	0.958	0.958	-1.051
H12	0.958	-0.958	-1.051
H13	-0.958	-0.958	-1.051
H14	-0.958	0.958	-1.051

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1886	1.7013	1.7013	1.7013	1.7013	2.6530	2.6530	2.6530	2.6530	2.4483	2.4483	2.4483	2.4483
H2	1.1886		2.6454	2.6454	2.6454	2.6454	3.2924	3.2924	3.2924	3.2924	3.5008	3.5008	3.5008	3.5008
B3	1.7013	2.6454		1.7961	2.5401	1.7961	1.1922	2.7673	3.7276	2.7673	1.3559	2.5891	2.5891	1.3559
B4	1.7013	2.6454	1.7961		1.7961	2.5401	2.7673	1.1922	2.7673	3.7276	1.3559	1.3559	2.5891	2.5891
B5	1.7013	2.6454	2.5401	1.7961		1.7961	3.7276	2.7673	1.1922	2.7673	2.5891	1.3559	1.3559	2.5891
B6	1.7013	2.6454	1.7961	2.5401	1.7961		2.7673	3.7276	2.7673	1.1922	2.5891	2.5891	1.3559	1.3559
H7	2.6530	3.2924	1.1922	2.7673	3.7276	2.7673		3.4724	4.9108	3.4724	2.0570	3.6928	3.6928	2.0570
H8	2.6530	3.2924	2.7673	1.1922	2.7673	3.7276	3.4724		3.4724	4.9108	2.0570	2.0570	3.6928	3.6928
H9	2.6530	3.2924	3.7276	2.7673	1.1922	2.7673	4.9108	3.4724		3.4724	3.6928	2.0570	2.0570	3.6928
H10	2.6530	3.2924	2.7673	3.7276	2.7673	1.1922	3.4724	4.9108	3.4724		3.6928	3.6928	2.0570	2.0570
H11	2.4483	3.5008	1.3559	1.3559	2.5891	2.5891	2.0570	2.0570	3.6928	3.6928		1.9152	2.7085	1.9152
H12	2.4483	3.5008	2.5891	1.3559	1.3559	2.5891	3.6928	2.0570	2.0570	3.6928	1.9152		1.9152	2.7085
H13	2.4483	3.5008	2.5891	2.5891	1.3559	1.3559	3.6928	3.6928	2.0570	2.0570	2.7085	1.9152		1.9152
H14	2.4483	3.5008	1.3559	2.5891	2.5891	1.3559	2.0570	3.6928	3.6928	2.0570	1.9152	2.7085	1.9152

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.138	B1	B3	B6	58.138
B1	B3	H7	132.164	B1	B3	H11	105.866
B1	B3	H14	105.866	B1	B4	B3	58.138
B1	B4	B5	58.138	B1	B4	H11	105.866
B1	B4	H12	105.866	B1	B5	B6	58.138
B1	B5	H9	132.164	B1	B5	H12	105.866
B1	B5	H13	105.866	B1	B6	H10	132.164
B1	B6	H13	105.866	B1	B6	H14	105.866
B2	B1	B3	131.709	B2	B1	B4	131.709
B2	B1	B5	131.709	B2	B1	B6	131.709
B3	B1	B4	63.724	B3	B1	B5	96.582
B3	B1	B6	63.724	B3	B4	B5	90.000
B3	B4	H8	134.674	B3	B4	H11	48.523
B3	B4	H12	109.661	B3	B6	B5	90.000
B3	B6	H10	134.674	B3	B6	H13	109.661
B3	B6	H14	48.523	B3	H11	B4	82.955
B3	H14	B6	82.955	B4	B1	B5	63.724
B4	B1	B6	96.582	B4	B3	B6	90.000
B4	B3	H7	134.674	B4	B3	H11	48.523
B4	B3	H14	109.661	B4	B5	B6	90.000
B4	B5	H9	134.674	B4	B5	H12	48.523
B4	B5	H13	109.661	B4	H12	B5	82.955
B5	B1	B6	63.724	B5	B4	H8	134.674
B5	B4	H11	109.661	B5	B4	H12	48.523
B5	B6	H10	134.674	B5	B6	H13	48.523
B5	B6	H14	109.661	B5	H13	B6	82.955
B6	B3	H7	134.674	B6	B3	H11	109.661
B6	B3	H14	48.523	B6	B5	H9	134.674
B6	B5	H12	109.661	B6	B5	H13	48.523
H7	B3	H11	107.491	H7	B3	H14	107.491
H8	B4	H11	107.491	H8	B4	H12	107.491
H9	B5	H12	107.491	H9	B5	H13	107.491
H10	B6	H13	107.491	H10	B6	H14	107.491

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	B	0.129
2	H	-0.013
3	B	-0.198
4	B	-0.198
5	B	-0.198
6	B	-0.198
7	H	0.022
8	H	0.022
9	H	0.022
10	H	0.022
11	H	0.148
12	H	0.148
13	H	0.148
14	H	0.148

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-2.268	2.268
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.624	0.000	0.000
y	0.000	-35.624	0.000
z	0.000	0.000	-35.144

Traceless
	x	y	z
x	-0.240	0.000	0.000
y	0.000	-0.240	0.000
z	0.000	0.000	0.480

Polar
3z²-r²	0.961
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.131	0.000	0.000
y	0.000	10.131	0.000
z	0.000	0.000	8.358

<r²> (average value of r²) Å²

<r²>	100.319
(<r²>)^1/2	10.016

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)