CCCBDB calculation results Page

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

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-129.741879
Energy at 298.15K	-129.752369
HF Energy	-129.741879
Nuclear repulsion energy	135.954284

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 TPSSh/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2724	2625	20.84
2	A₁	2712	2613	26.39
3	A₁	2007	1934	22.26
4	A₁	1169	1127	4.11
5	A₁	1009	973	0.25
6	A₁	812	783	1.68
7	A₁	718	692	0.49
8	A₂	1493	1439	0.00
9	A₂	858	827	0.00
10	B₁	1960	1889	0.00
11	B₁	1035	998	0.00
12	B₁	769	741	0.00
13	B₁	614	592	0.00
14	B₂	2703	2605	0.00
15	B₂	1736	1673	0.00
16	B₂	812	782	0.00
17	B₂	719	693	0.00
18	B₂	479	461	0.00
19	E	2712	2614	114.76
19	E	2712	2614	114.76
20	E	1963	1892	27.93
20	E	1963	1892	27.93
21	E	1602	1544	79.86
21	E	1602	1544	79.86
22	E	1087	1047	3.60
22	E	1087	1047	3.60
23	E	946	911	12.50
23	E	946	911	12.50
24	E	912	879	17.69
24	E	912	879	17.69
25	E	801	772	0.00
25	E	801	772	0.00
26	E	639	616	12.46
26	E	639	616	12.46
27	E	584	562	2.05
27	E	584	562	2.05

Unscaled Zero Point Vibrational Energy (zpe) 23409.7 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 22559.9 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 TPSSh/TZVP

A	B	C
0.23520	0.23520	0.16474

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.982
H2	0.000	0.000	2.163
B3	0.000	1.269	-0.143
B4	1.269	0.000	-0.143
B5	0.000	-1.269	-0.143
B6	-1.269	0.000	-0.143
H7	0.000	2.444	-0.011
H8	2.444	0.000	-0.011
H9	0.000	-2.444	-0.011
H10	-2.444	0.000	-0.011
H11	0.952	0.952	-1.040
H12	0.952	-0.952	-1.040
H13	-0.952	-0.952	-1.040
H14	-0.952	0.952	-1.040

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1808	1.6963	1.6963	1.6963	1.6963	2.6384	2.6384	2.6384	2.6384	2.4297	2.4297	2.4297	2.4297
H2	1.1808		2.6324	2.6324	2.6324	2.6324	3.2714	3.2714	3.2714	3.2714	3.4747	3.4747	3.4747	3.4747
B3	1.6963	2.6324		1.7949	2.5383	1.7949	1.1823	2.7572	3.7157	2.7572	1.3459	2.5779	2.5779	1.3459
B4	1.6963	2.6324	1.7949		1.7949	2.5383	2.7572	1.1823	2.7572	3.7157	1.3459	1.3459	2.5779	2.5779
B5	1.6963	2.6324	2.5383	1.7949		1.7949	3.7157	2.7572	1.1823	2.7572	2.5779	1.3459	1.3459	2.5779
B6	1.6963	2.6324	1.7949	2.5383	1.7949		2.7572	3.7157	2.7572	1.1823	2.5779	2.5779	1.3459	1.3459
H7	2.6384	3.2714	1.1823	2.7572	3.7157	2.7572		3.4565	4.8883	3.4565	2.0472	3.6742	3.6742	2.0472
H8	2.6384	3.2714	2.7572	1.1823	2.7572	3.7157	3.4565		3.4565	4.8883	2.0472	2.0472	3.6742	3.6742
H9	2.6384	3.2714	3.7157	2.7572	1.1823	2.7572	4.8883	3.4565		3.4565	3.6742	2.0472	2.0472	3.6742
H10	2.6384	3.2714	2.7572	3.7157	2.7572	1.1823	3.4565	4.8883	3.4565		3.6742	3.6742	2.0472	2.0472
H11	2.4297	3.4747	1.3459	1.3459	2.5779	2.5779	2.0472	2.0472	3.6742	3.6742		1.9043	2.6931	1.9043
H12	2.4297	3.4747	2.5779	1.3459	1.3459	2.5779	3.6742	2.0472	2.0472	3.6742	1.9043		1.9043	2.6931
H13	2.4297	3.4747	2.5779	2.5779	1.3459	1.3459	3.6742	3.6742	2.0472	2.0472	2.6931	1.9043		1.9043
H14	2.4297	3.4747	1.3459	2.5779	2.5779	1.3459	2.0472	3.6742	3.6742	2.0472	1.9043	2.6931	1.9043

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.059	B1	B3	B6	58.059
B1	B3	H7	132.030	B1	B3	H11	105.422
B1	B3	H14	105.422	B1	B4	B3	58.059
B1	B4	B5	58.059	B1	B4	H11	105.422
B1	B4	H12	105.422	B1	B5	B6	58.059
B1	B5	H9	132.030	B1	B5	H12	105.422
B1	B5	H13	105.422	B1	B6	H10	132.030
B1	B6	H13	105.422	B1	B6	H14	105.422
B2	B1	B3	131.567	B2	B1	B4	131.567
B2	B1	B5	131.567	B2	B1	B6	131.567
B3	B1	B4	63.881	B3	B1	B5	96.865
B3	B1	B6	63.881	B3	B4	B5	90.000
B3	B4	H8	134.644	B3	B4	H11	48.181
B3	B4	H12	109.493	B3	B6	B5	90.000
B3	B6	H10	134.644	B3	B6	H13	109.493
B3	B6	H14	48.181	B3	H11	B4	83.638
B3	H14	B6	83.638	B4	B1	B5	63.881
B4	B1	B6	96.865	B4	B3	B6	90.000
B4	B3	H7	134.644	B4	B3	H11	48.181
B4	B3	H14	109.493	B4	B5	B6	90.000
B4	B5	H9	134.644	B4	B5	H12	48.181
B4	B5	H13	109.493	B4	H12	B5	83.638
B5	B1	B6	63.881	B5	B4	H8	134.644
B5	B4	H11	109.493	B5	B4	H12	48.181
B5	B6	H10	134.644	B5	B6	H13	48.181
B5	B6	H14	109.493	B5	H13	B6	83.638
B6	B3	H7	134.644	B6	B3	H11	109.493
B6	B3	H14	48.181	B6	B5	H9	134.644
B6	B5	H12	109.493	B6	B5	H13	48.181
H7	B3	H11	107.961	H7	B3	H14	107.961
H8	B4	H11	107.961	H8	B4	H12	107.961
H9	B5	H12	107.961	H9	B5	H13	107.961
H10	B6	H13	107.961	H10	B6	H14	107.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	B	-0.081
2	H	0.004
3	B	-0.165
4	B	-0.165
5	B	-0.165
6	B	-0.165
7	H	0.057
8	H	0.057
9	H	0.057
10	H	0.057
11	H	0.127
12	H	0.127
13	H	0.127
14	H	0.127

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	-2.254	2.254
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.512	0.000	0.000
y	0.000	10.512	0.000
z	0.000	0.000	8.991

<r²> (average value of r²) Å²

<r²>	100.157
(<r²>)^1/2	10.008

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: TPSSh/TZVP

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: TPSSh/TZVP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)