CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-128.828948
Energy at 298.15K	-128.839359
HF Energy	-128.828948
Nuclear repulsion energy	136.724624

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2692	2642	24.91
2	A₁	2676	2626	1.79
3	A₁	2028	1990	7.59
4	A₁	1135	1114	7.98
5	A₁	1004	986	0.55
6	A₁	807	792	1.98
7	A₁	700	687	0.91
8	A₂	1481	1454	0.00
9	A₂	865	849	0.00
10	B₁	1997	1960	0.00
11	B₁	981	963	0.00
12	B₁	796	781	0.00
13	B₁	617	605	0.00
14	B₂	2664	2614	0.00
15	B₂	1677	1646	0.00
16	B₂	777	762	0.00
17	B₂	736	722	0.00
18	B₂	503	494	0.00
19	E	2673	2623	66.88
19	E	2673	2623	66.88
20	E	1994	1956	10.55
20	E	1994	1956	10.55
21	E	1556	1527	40.57
21	E	1556	1527	40.57
22	E	1046	1026	0.24
22	E	1046	1026	0.24
23	E	942	924	2.69
23	E	942	924	2.69
24	E	900	883	16.12
24	E	900	883	16.12
25	E	797	783	0.10
25	E	797	783	0.10
26	E	641	629	4.84
26	E	641	629	4.84
27	E	592	581	2.42
27	E	592	581	2.42

Unscaled Zero Point Vibrational Energy (zpe) 23208.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 22774.0 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 LSDA/6-31G*

A	B	C
0.23846	0.23846	0.16790

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.978
H2	0.000	0.000	2.171
B3	0.000	1.252	-0.142
B4	1.252	0.000	-0.142
B5	0.000	-1.252	-0.142
B6	-1.252	0.000	-0.142
H7	0.000	2.441	-0.009
H8	2.441	0.000	-0.009
H9	0.000	-2.441	-0.009
H10	-2.441	0.000	-0.009
H11	0.955	0.955	-1.046
H12	0.955	-0.955	-1.046
H13	-0.955	-0.955	-1.046
H14	-0.955	0.955	-1.046

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1933	1.6800	1.6800	1.6800	1.6800	2.6330	2.6330	2.6330	2.6330	2.4330	2.4330	2.4330	2.4330
H2	1.1933		2.6305	2.6305	2.6305	2.6305	3.2732	3.2732	3.2732	3.2732	3.4892	3.4892	3.4892	3.4892
B3	1.6800	2.6305		1.7707	2.5042	1.7707	1.1961	2.7464	3.6953	2.7464	1.3480	2.5686	2.5686	1.3480
B4	1.6800	2.6305	1.7707		1.7707	2.5042	2.7464	1.1961	2.7464	3.6953	1.3480	1.3480	2.5686	2.5686
B5	1.6800	2.6305	2.5042	1.7707		1.7707	3.6953	2.7464	1.1961	2.7464	2.5686	1.3480	1.3480	2.5686
B6	1.6800	2.6305	1.7707	2.5042	1.7707		2.7464	3.6953	2.7464	1.1961	2.5686	2.5686	1.3480	1.3480
H7	2.6330	3.2732	1.1961	2.7464	3.6953	2.7464		3.4518	4.8816	3.4518	2.0481	3.6762	3.6762	2.0481
H8	2.6330	3.2732	2.7464	1.1961	2.7464	3.6953	3.4518		3.4518	4.8816	2.0481	2.0481	3.6762	3.6762
H9	2.6330	3.2732	3.6953	2.7464	1.1961	2.7464	4.8816	3.4518		3.4518	3.6762	2.0481	2.0481	3.6762
H10	2.6330	3.2732	2.7464	3.6953	2.7464	1.1961	3.4518	4.8816	3.4518		3.6762	3.6762	2.0481	2.0481
H11	2.4330	3.4892	1.3480	1.3480	2.5686	2.5686	2.0481	2.0481	3.6762	3.6762		1.9091	2.6999	1.9091
H12	2.4330	3.4892	2.5686	1.3480	1.3480	2.5686	3.6762	2.0481	2.0481	3.6762	1.9091		1.9091	2.6999
H13	2.4330	3.4892	2.5686	2.5686	1.3480	1.3480	3.6762	3.6762	2.0481	2.0481	2.6999	1.9091		1.9091
H14	2.4330	3.4892	1.3480	2.5686	2.5686	1.3480	2.0481	3.6762	3.6762	2.0481	1.9091	2.6999	1.9091

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.197	B1	B3	B6	58.197
B1	B3	H7	131.820	B1	B3	H11	106.418
B1	B3	H14	106.418	B1	B4	B3	58.197
B1	B4	B5	58.197	B1	B4	H11	106.418
B1	B4	H12	106.418	B1	B5	B6	58.197
B1	B5	H9	131.820	B1	B5	H12	106.418
B1	B5	H13	106.418	B1	B6	H10	131.820
B1	B6	H13	106.418	B1	B6	H14	106.418
B2	B1	B3	131.815	B2	B1	B4	131.815
B2	B1	B5	131.815	B2	B1	B6	131.815
B3	B1	B4	63.607	B3	B1	B5	96.370
B3	B1	B6	63.607	B3	B4	B5	90.000
B3	B4	H8	134.648	B3	B4	H11	48.943
B3	B4	H12	110.160	B3	B6	B5	90.000
B3	B6	H10	134.648	B3	B6	H13	110.160
B3	B6	H14	48.943	B3	H11	B4	82.114
B3	H14	B6	82.114	B4	B1	B5	63.607
B4	B1	B6	96.370	B4	B3	B6	90.000
B4	B3	H7	134.648	B4	B3	H11	48.943
B4	B3	H14	110.160	B4	B5	B6	90.000
B4	B5	H9	134.648	B4	B5	H12	48.943
B4	B5	H13	110.160	B4	H12	B5	82.114
B5	B1	B6	63.607	B5	B4	H8	134.648
B5	B4	H11	110.160	B5	B4	H12	48.943
B5	B6	H10	134.648	B5	B6	H13	48.943
B5	B6	H14	110.160	B5	H13	B6	82.114
B6	B3	H7	134.648	B6	B3	H11	110.160
B6	B3	H14	48.943	B6	B5	H9	134.648
B6	B5	H12	110.160	B6	B5	H13	48.943
H7	B3	H11	107.081	H7	B3	H14	107.081
H8	B4	H11	107.081	H8	B4	H12	107.081
H9	B5	H12	107.081	H9	B5	H13	107.081
H10	B6	H13	107.081	H10	B6	H14	107.081

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	B	0.190
2	H	0.064
3	B	-0.292
4	B	-0.292
5	B	-0.292
6	B	-0.292
7	H	0.090
8	H	0.090
9	H	0.090
10	H	0.090
11	H	0.139
12	H	0.139
13	H	0.139
14	H	0.139

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	-2.344	2.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.431	0.000	0.000
y	0.000	-35.431	0.000
z	0.000	0.000	-35.038

Traceless
	x	y	z
x	-0.196	0.000	0.000
y	0.000	-0.196	0.000
z	0.000	0.000	0.393

Polar
3z²-r²	0.785
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	9.859	0.000	0.000
y	0.000	9.859	0.000
z	0.000	0.000	8.107

<r²> (average value of r²) Å²

<r²>	98.802
(<r²>)^1/2	9.940

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: LSDA/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: LSDA/6-31G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)