CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-129.666492
Energy at 298.15K	-129.677105
HF Energy	-129.666492
Nuclear repulsion energy	136.249254

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2720	2600	31.96
2	A₁	2706	2587	13.66
3	A₁	2030	1941	12.91
4	A₁	1172	1120	3.36
5	A₁	1028	983	0.25
6	A₁	827	790	2.19
7	A₁	729	697	0.41
8	A₂	1503	1437	0.00
9	A₂	873	835	0.00
10	B₁	1989	1902	0.00
11	B₁	1031	985	0.00
12	B₁	783	748	0.00
13	B₁	612	585	0.00
14	B₂	2696	2577	0.00
15	B₂	1727	1651	0.00
16	B₂	824	787	0.00
17	B₂	741	708	0.00
18	B₂	500	478	0.00
19	E	2703	2585	107.14
19	E	2703	2585	107.14
20	E	1990	1902	21.31
20	E	1990	1902	21.31
21	E	1590	1520	80.08
21	E	1590	1520	80.08
22	E	1085	1037	2.32
22	E	1085	1037	2.32
23	E	961	919	4.18
23	E	961	919	4.18
24	E	923	882	30.04
24	E	923	882	30.04
25	E	821	785	0.11
25	E	821	785	0.11
26	E	654	625	13.75
26	E	654	625	13.75
27	E	603	577	1.62
27	E	603	577	1.62

Unscaled Zero Point Vibrational Energy (zpe) 23574.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 22536.9 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 wB97X-D/cc-pVTZ

A	B	C
0.23638	0.23638	0.16574

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.980
H2	0.000	0.000	2.160
B3	0.000	1.264	-0.144
B4	1.264	0.000	-0.144
B5	0.000	-1.264	-0.144
B6	-1.264	0.000	-0.144
H7	0.000	2.438	-0.004
H8	2.438	0.000	-0.004
H9	0.000	-2.438	-0.004
H10	-2.438	0.000	-0.004
H11	0.955	0.955	-1.040
H12	0.955	-0.955	-1.040
H13	-0.955	-0.955	-1.040
H14	-0.955	0.955	-1.040

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1801	1.6917	1.6917	1.6917	1.6917	2.6294	2.6294	2.6294	2.6294	2.4301	2.4301	2.4301	2.4301
H2	1.1801		2.6282	2.6282	2.6282	2.6282	3.2603	3.2603	3.2603	3.2603	3.4736	3.4736	3.4736	3.4736
B3	1.6917	2.6282		1.7880	2.5286	1.7880	1.1824	2.7502	3.7053	2.7502	1.3457	2.5769	2.5769	1.3457
B4	1.6917	2.6282	1.7880		1.7880	2.5286	2.7502	1.1824	2.7502	3.7053	1.3457	1.3457	2.5769	2.5769
B5	1.6917	2.6282	2.5286	1.7880		1.7880	3.7053	2.7502	1.1824	2.7502	2.5769	1.3457	1.3457	2.5769
B6	1.6917	2.6282	1.7880	2.5286	1.7880		2.7502	3.7053	2.7502	1.1824	2.5769	2.5769	1.3457	1.3457
H7	2.6294	3.2603	1.1824	2.7502	3.7053	2.7502		3.4484	4.8768	3.4484	2.0460	3.6743	3.6743	2.0460
H8	2.6294	3.2603	2.7502	1.1824	2.7502	3.7053	3.4484		3.4484	4.8768	2.0460	2.0460	3.6743	3.6743
H9	2.6294	3.2603	3.7053	2.7502	1.1824	2.7502	4.8768	3.4484		3.4484	3.6743	2.0460	2.0460	3.6743
H10	2.6294	3.2603	2.7502	3.7053	2.7502	1.1824	3.4484	4.8768	3.4484		3.6743	3.6743	2.0460	2.0460
H11	2.4301	3.4736	1.3457	1.3457	2.5769	2.5769	2.0460	2.0460	3.6743	3.6743		1.9100	2.7012	1.9100
H12	2.4301	3.4736	2.5769	1.3457	1.3457	2.5769	3.6743	2.0460	2.0460	3.6743	1.9100		1.9100	2.7012
H13	2.4301	3.4736	2.5769	2.5769	1.3457	1.3457	3.6743	3.6743	2.0460	2.0460	2.7012	1.9100		1.9100
H14	2.4301	3.4736	1.3457	2.5769	2.5769	1.3457	2.0460	3.6743	3.6743	2.0460	1.9100	2.7012	1.9100

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.099	B1	B3	B6	58.099
B1	B3	H7	131.562	B1	B3	H11	105.707
B1	B3	H14	105.707	B1	B4	B3	58.099
B1	B4	B5	58.099	B1	B4	H11	105.707
B1	B4	H12	105.707	B1	B5	B6	58.099
B1	B5	H9	131.562	B1	B5	H12	105.707
B1	B5	H13	105.707	B1	B6	H10	131.562
B1	B6	H13	105.707	B1	B6	H14	105.707
B2	B1	B3	131.638	B2	B1	B4	131.638
B2	B1	B5	131.638	B2	B1	B6	131.638
B3	B1	B4	63.803	B3	B1	B5	96.723
B3	B1	B6	63.803	B3	B4	B5	90.000
B3	B4	H8	134.598	B3	B4	H11	48.368
B3	B4	H12	109.835	B3	B6	B5	90.000
B3	B6	H10	134.598	B3	B6	H13	109.835
B3	B6	H14	48.368	B3	H11	B4	83.264
B3	H14	B6	83.264	B4	B1	B5	63.803
B4	B1	B6	96.723	B4	B3	B6	90.000
B4	B3	H7	134.598	B4	B3	H11	48.368
B4	B3	H14	109.835	B4	B5	B6	90.000
B4	B5	H9	134.598	B4	B5	H12	48.368
B4	B5	H13	109.835	B4	H12	B5	83.264
B5	B1	B6	63.803	B5	B4	H8	134.598
B5	B4	H11	109.835	B5	B4	H12	48.368
B5	B6	H10	134.598	B5	B6	H13	48.368
B5	B6	H14	109.835	B5	H13	B6	83.264
B6	B3	H7	134.598	B6	B3	H11	109.835
B6	B3	H14	48.368	B6	B5	H9	134.598
B6	B5	H12	109.835	B6	B5	H13	48.368
H7	B3	H11	107.882	H7	B3	H14	107.882
H8	B4	H11	107.882	H8	B4	H12	107.882
H9	B5	H12	107.882	H9	B5	H13	107.882
H10	B6	H13	107.882	H10	B6	H14	107.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	B	-0.210
2	H	0.037
3	B	-0.175
4	B	-0.175
5	B	-0.175
6	B	-0.175
7	H	0.073
8	H	0.073
9	H	0.073
10	H	0.073
11	H	0.145
12	H	0.145
13	H	0.145
14	H	0.145

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	-2.333	2.333
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.173	0.000	0.000
y	0.000	-36.173	0.000
z	0.000	0.000	-36.046

Traceless
	x	y	z
x	-0.064	0.000	0.000
y	0.000	-0.064	0.000
z	0.000	0.000	0.127

Polar
3z²-r²	0.255
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	10.548	0.000	0.000
y	0.000	10.548	0.000
z	0.000	0.000	9.040

<r²> (average value of r²) Å²

<r²>	99.825
(<r²>)^1/2	9.991

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)