CCCBDB calculation results Page

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

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-129.714784
Energy at 298.15K	-129.725237
HF Energy	-129.714784
Nuclear repulsion energy	135.241489

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2722	2633	30.30
2	A₁	2707	2619	17.84
3	A₁	1999	1934	24.74
4	A₁	1156	1118	3.46
5	A₁	1003	970	0.31
6	A₁	808	782	1.86
7	A₁	714	690	0.28
8	A₂	1483	1434	0.00
9	A₂	845	817	0.00
10	B₁	1952	1889	0.00
11	B₁	1027	993	0.00
12	B₁	768	743	0.00
13	B₁	614	594	0.00
14	B₂	2693	2604	0.00
15	B₂	1728	1672	0.00
16	B₂	803	777	0.00
17	B₂	715	691	0.00
18	B₂	472	456	0.00
19	E	2704	2616	114.75
19	E	2704	2616	114.75
20	E	1953	1889	28.46
20	E	1953	1889	28.46
21	E	1591	1539	79.67
21	E	1591	1539	79.67
22	E	1072	1037	3.75
22	E	1072	1037	3.75
23	E	942	911	10.75
23	E	942	911	10.75
24	E	903	874	20.47
24	E	903	874	20.47
25	E	795	769	0.00
25	E	795	769	0.00
26	E	635	614	12.72
26	E	635	614	12.72
27	E	576	557	2.90
27	E	576	557	2.90

Unscaled Zero Point Vibrational Energy (zpe) 23274.3 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 22513.2 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 TPSSh/aug-cc-pVDZ

A	B	C
0.23270	0.23270	0.16310

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.988
H2	0.000	0.000	2.175
B3	0.000	1.276	-0.144
B4	1.276	0.000	-0.144
B5	0.000	-1.276	-0.144
B6	-1.276	0.000	-0.144
H7	0.000	2.457	-0.011
H8	2.457	0.000	-0.011
H9	0.000	-2.457	-0.011
H10	-2.457	0.000	-0.011
H11	0.954	0.954	-1.048
H12	0.954	-0.954	-1.048
H13	-0.954	-0.954	-1.048
H14	-0.954	0.954	-1.048

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1864	1.7057	1.7057	1.7057	1.7057	2.6523	2.6523	2.6523	2.6523	2.4431	2.4431	2.4431	2.4431
H2	1.1864		2.6464	2.6464	2.6464	2.6464	3.2882	3.2882	3.2882	3.2882	3.4940	3.4940	3.4940	3.4940
B3	1.7057	2.6464		1.8042	2.5515	1.8042	1.1887	2.7717	3.7351	2.7717	1.3535	2.5889	2.5889	1.3535
B4	1.7057	2.6464	1.8042		1.8042	2.5515	2.7717	1.1887	2.7717	3.7351	1.3535	1.3535	2.5889	2.5889
B5	1.7057	2.6464	2.5515	1.8042		1.8042	3.7351	2.7717	1.1887	2.7717	2.5889	1.3535	1.3535	2.5889
B6	1.7057	2.6464	1.8042	2.5515	1.8042		2.7717	3.7351	2.7717	1.1887	2.5889	2.5889	1.3535	1.3535
H7	2.6523	3.2882	1.1887	2.7717	3.7351	2.7717		3.4747	4.9140	3.4747	2.0603	3.6913	3.6913	2.0603
H8	2.6523	3.2882	2.7717	1.1887	2.7717	3.7351	3.4747		3.4747	4.9140	2.0603	2.0603	3.6913	3.6913
H9	2.6523	3.2882	3.7351	2.7717	1.1887	2.7717	4.9140	3.4747		3.4747	3.6913	2.0603	2.0603	3.6913
H10	2.6523	3.2882	2.7717	3.7351	2.7717	1.1887	3.4747	4.9140	3.4747		3.6913	3.6913	2.0603	2.0603
H11	2.4431	3.4940	1.3535	1.3535	2.5889	2.5889	2.0603	2.0603	3.6913	3.6913		1.9089	2.6997	1.9089
H12	2.4431	3.4940	2.5889	1.3535	1.3535	2.5889	3.6913	2.0603	2.0603	3.6913	1.9089		1.9089	2.6997
H13	2.4431	3.4940	2.5889	2.5889	1.3535	1.3535	3.6913	3.6913	2.0603	2.0603	2.6997	1.9089		1.9089
H14	2.4431	3.4940	1.3535	2.5889	2.5889	1.3535	2.0603	3.6913	3.6913	2.0603	1.9089	2.6997	1.9089

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.070	B1	B3	B6	58.070
B1	B3	H7	131.975	B1	B3	H11	105.420
B1	B3	H14	105.420	B1	B4	B3	58.070
B1	B4	B5	58.070	B1	B4	H11	105.420
B1	B4	H12	105.420	B1	B5	B6	58.070
B1	B5	H9	131.975	B1	B5	H12	105.420
B1	B5	H13	105.420	B1	B6	H10	131.975
B1	B6	H13	105.420	B1	B6	H14	105.420
B2	B1	B3	131.587	B2	B1	B4	131.587
B2	B1	B5	131.587	B2	B1	B6	131.587
B3	B1	B4	63.859	B3	B1	B5	96.825
B3	B1	B6	63.859	B3	B4	B5	90.000
B3	B4	H8	134.640	B3	B4	H11	48.201
B3	B4	H12	109.317	B3	B6	B5	90.000
B3	B6	H10	134.640	B3	B6	H13	109.317
B3	B6	H14	48.201	B3	H11	B4	83.598
B3	H14	B6	83.598	B4	B1	B5	63.859
B4	B1	B6	96.825	B4	B3	B6	90.000
B4	B3	H7	134.640	B4	B3	H11	48.201
B4	B3	H14	109.317	B4	B5	B6	90.000
B4	B5	H9	134.640	B4	B5	H12	48.201
B4	B5	H13	109.317	B4	H12	B5	83.598
B5	B1	B6	63.859	B5	B4	H8	134.640
B5	B4	H11	109.317	B5	B4	H12	48.201
B5	B6	H10	134.640	B5	B6	H13	48.201
B5	B6	H14	109.317	B5	H13	B6	83.598
B6	B3	H7	134.640	B6	B3	H11	109.317
B6	B3	H14	48.201	B6	B5	H9	134.640
B6	B5	H12	109.317	B6	B5	H13	48.201
H7	B3	H11	108.108	H7	B3	H14	108.108
H8	B4	H11	108.108	H8	B4	H12	108.108
H9	B5	H12	108.108	H9	B5	H13	108.108
H10	B6	H13	108.108	H10	B6	H14	108.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	B	-0.256
2	H	0.474
3	B	-1.550
4	B	-1.550
5	B	-1.550
6	B	-1.550
7	H	0.771
8	H	0.771
9	H	0.771
10	H	0.771
11	H	0.725
12	H	0.725
13	H	0.725
14	H	0.725

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	-2.190	2.190
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	10.879	0.000	0.000
y	0.000	10.879	0.000
z	0.000	0.000	9.357

<r²> (average value of r²) Å²

<r²>	101.060
(<r²>)^1/2	10.053

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: TPSSh/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)