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	-128.838301
Energy at 298.15K	-128.848726
HF Energy	-128.838301
Nuclear repulsion energy	136.789944

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	2690	2640	23.47
2	A₁	2672	2622	1.12
3	A₁	2023	1985	6.84
4	A₁	1120	1099	7.41
5	A₁	991	972	1.02
6	A₁	806	791	2.09
7	A₁	698	685	0.77
8	A₂	1485	1457	0.00
9	A₂	866	850	0.00
10	B₁	1992	1955	0.00
11	B₁	975	957	0.00
12	B₁	796	781	0.00
13	B₁	617	605	0.00
14	B₂	2659	2609	0.00
15	B₂	1665	1634	0.00
16	B₂	778	764	0.00
17	B₂	735	722	0.00
18	B₂	500	490	0.00
19	E	2668	2618	63.42
19	E	2668	2618	63.42
20	E	1988	1951	9.86
20	E	1988	1951	9.86
21	E	1548	1519	37.72
21	E	1548	1519	37.72
22	E	1030	1010	0.31
22	E	1030	1010	0.31
23	E	941	924	2.81
23	E	941	924	2.81
24	E	897	881	15.98
24	E	897	881	15.98
25	E	796	781	0.04
25	E	796	781	0.04
26	E	640	628	4.78
26	E	640	628	4.78
27	E	594	583	2.38
27	E	594	583	2.38

Unscaled Zero Point Vibrational Energy (zpe) 23135.8 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 22703.1 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
0.23859	0.23859	0.16807

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	0.979
H2	0.000	0.000	2.170
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	2.439	-0.011
H8	2.439	0.000	-0.011
H9	0.000	-2.439	-0.011
H10	-2.439	0.000	-0.011
H11	0.951	0.951	-1.046
H12	0.951	-0.951	-1.046
H13	-0.951	-0.951	-1.046
H14	-0.951	0.951	-1.046

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1912	1.6804	1.6804	1.6804	1.6804	2.6324	2.6324	2.6324	2.6324	2.4313	2.4313	2.4313	2.4313
H2	1.1912		2.6292	2.6292	2.6292	2.6292	3.2722	3.2722	3.2722	3.2722	3.4864	3.4864	3.4864	3.4864
B3	1.6804	2.6292		1.7706	2.5040	1.7706	1.1943	2.7448	3.6934	2.7448	1.3466	2.5644	2.5644	1.3466
B4	1.6804	2.6292	1.7706		1.7706	2.5040	2.7448	1.1943	2.7448	3.6934	1.3466	1.3466	2.5644	2.5644
B5	1.6804	2.6292	2.5040	1.7706		1.7706	3.6934	2.7448	1.1943	2.7448	2.5644	1.3466	1.3466	2.5644
B6	1.6804	2.6292	1.7706	2.5040	1.7706		2.7448	3.6934	2.7448	1.1943	2.5644	2.5644	1.3466	1.3466
H7	2.6324	3.2722	1.1943	2.7448	3.6934	2.7448		3.4495	4.8783	3.4495	2.0471	3.6702	3.6702	2.0471
H8	2.6324	3.2722	2.7448	1.1943	2.7448	3.6934	3.4495		3.4495	4.8783	2.0471	2.0471	3.6702	3.6702
H9	2.6324	3.2722	3.6934	2.7448	1.1943	2.7448	4.8783	3.4495		3.4495	3.6702	2.0471	2.0471	3.6702
H10	2.6324	3.2722	2.7448	3.6934	2.7448	1.1943	3.4495	4.8783	3.4495		3.6702	3.6702	2.0471	2.0471
H11	2.4313	3.4864	1.3466	1.3466	2.5644	2.5644	2.0471	2.0471	3.6702	3.6702		1.9022	2.6901	1.9022
H12	2.4313	3.4864	2.5644	1.3466	1.3466	2.5644	3.6702	2.0471	2.0471	3.6702	1.9022		1.9022	2.6901
H13	2.4313	3.4864	2.5644	2.5644	1.3466	1.3466	3.6702	3.6702	2.0471	2.0471	2.6901	1.9022		1.9022
H14	2.4313	3.4864	1.3466	2.5644	2.5644	1.3466	2.0471	3.6702	3.6702	2.0471	1.9022	2.6901	1.9022

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.208	B1	B3	B6	58.208
B1	B3	H7	131.882	B1	B3	H11	106.353
B1	B3	H14	106.353	B1	B4	B3	58.208
B1	B4	B5	58.208	B1	B4	H11	106.353
B1	B4	H12	106.353	B1	B5	B6	58.208
B1	B5	H9	131.882	B1	B5	H12	106.353
B1	B5	H13	106.353	B1	B6	H10	131.882
B1	B6	H13	106.353	B1	B6	H14	106.353
B2	B1	B3	131.836	B2	B1	B4	131.836
B2	B1	B5	131.836	B2	B1	B6	131.836
B3	B1	B4	63.584	B3	B1	B5	96.328
B3	B1	B6	63.584	B3	B4	B5	90.000
B3	B4	H8	134.657	B3	B4	H11	48.896
B3	B4	H12	109.965	B3	B6	B5	90.000
B3	B6	H10	134.657	B3	B6	H13	109.965
B3	B6	H14	48.896	B3	H11	B4	82.209
B3	H14	B6	82.209	B4	B1	B5	63.584
B4	B1	B6	96.328	B4	B3	B6	90.000
B4	B3	H7	134.657	B4	B3	H11	48.896
B4	B3	H14	109.965	B4	B5	B6	90.000
B4	B5	H9	134.657	B4	B5	H12	48.896
B4	B5	H13	109.965	B4	H12	B5	82.209
B5	B1	B6	63.584	B5	B4	H8	134.657
B5	B4	H11	109.965	B5	B4	H12	48.896
B5	B6	H10	134.657	B5	B6	H13	48.896
B5	B6	H14	109.965	B5	H13	B6	82.209
B6	B3	H7	134.657	B6	B3	H11	109.965
B6	B3	H14	48.896	B6	B5	H9	134.657
B6	B5	H12	109.965	B6	B5	H13	48.896
H7	B3	H11	107.194	H7	B3	H14	107.194
H8	B4	H11	107.194	H8	B4	H12	107.194
H9	B5	H12	107.194	H9	B5	H13	107.194
H10	B6	H13	107.194	H10	B6	H14	107.194

Electronic energy levels

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

Number	Element	Mulliken
1	B	0.201
2	H	0.022
3	B	-0.203
4	B	-0.203
5	B	-0.203
6	B	-0.203
7	H	0.057
8	H	0.057
9	H	0.057
10	H	0.057
11	H	0.090
12	H	0.090
13	H	0.090
14	H	0.090

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	-2.339	2.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.397	0.000	0.000
y	0.000	-35.397	0.000
z	0.000	0.000	-34.998

Traceless
	x	y	z
x	-0.200	0.000	0.000
y	0.000	-0.200	0.000
z	0.000	0.000	0.400

Polar
3z²-r²	0.800
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	9.913	0.000	0.000
y	0.000	9.913	0.000
z	0.000	0.000	8.161

<r²> (average value of r²) Å²

<r²>	98.693
(<r²>)^1/2	9.934

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)