CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-129.429648
Energy at 298.15K	-129.440164
HF Energy	-129.429648
Nuclear repulsion energy	135.432967

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2774	2654	27.47
2	A₁	2759	2639	21.86
3	A₁	1987	1901	22.45
4	A₁	1191	1139	11.95
5	A₁	1022	978	0.03
6	A₁	811	776	2.47
7	A₁	726	695	1.34
8	A₂	1417	1356	0.00
9	A₂	851	814	0.00
10	B₁	1954	1870	0.00
11	B₁	1045	1000	0.00
12	B₁	774	741	0.00
13	B₁	647	619	0.00
14	B₂	2749	2629	0.00
15	B₂	1676	1603	0.00
16	B₂	811	775	0.00
17	B₂	736	704	0.00
18	B₂	480	459	0.00
19	E	2758	2638	91.54
19	E	2758	2638	91.54
20	E	1951	1867	19.27
20	E	1951	1867	19.27
21	E	1538	1472	80.07
21	E	1538	1472	80.07
22	E	1102	1054	1.91
22	E	1102	1054	1.91
23	E	954	913	6.28
23	E	954	913	6.28
24	E	930	890	22.08
24	E	930	890	22.08
25	E	817	782	0.32
25	E	817	782	0.32
26	E	639	612	20.45
26	E	639	612	20.45
27	E	591	566	3.16
27	E	591	566	3.16

Unscaled Zero Point Vibrational Energy (zpe) 23487.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 22468.4 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 HSEh1PBE/6-31G

A	B	C
0.23378	0.23378	0.16328

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

Geometric Data calculated at HSEh1PBE/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	2.160
B3	0.000	1.275	-0.145
B4	1.275	0.000	-0.145
B5	0.000	-1.275	-0.145
B6	-1.275	0.000	-0.145
H7	0.000	2.448	0.008
H8	2.448	0.000	0.008
H9	0.000	-2.448	0.008
H10	-2.448	0.000	0.008
H11	0.967	0.967	-1.046
H12	0.967	-0.967	-1.046
H13	-0.967	-0.967	-1.046
H14	-0.967	0.967	-1.046

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1812	1.6991	1.6991	1.6991	1.6991	2.6330	2.6330	2.6330	2.6330	2.4430	2.4430	2.4430	2.4430
H2	1.1812		2.6337	2.6337	2.6337	2.6337	3.2588	3.2588	3.2588	3.2588	3.4851	3.4851	3.4851	3.4851
B3	1.6991	2.6337		1.8027	2.5494	1.8027	1.1830	2.7640	3.7256	2.7640	1.3570	2.6020	2.6020	1.3570
B4	1.6991	2.6337	1.8027		1.8027	2.5494	2.7640	1.1830	2.7640	3.7256	1.3570	1.3570	2.6020	2.6020
B5	1.6991	2.6337	2.5494	1.8027		1.8027	3.7256	2.7640	1.1830	2.7640	2.6020	1.3570	1.3570	2.6020
B6	1.6991	2.6337	1.8027	2.5494	1.8027		2.7640	3.7256	2.7640	1.1830	2.6020	2.6020	1.3570	1.3570
H7	2.6330	3.2588	1.1830	2.7640	3.7256	2.7640		3.4616	4.8955	3.4616	2.0590	3.7020	3.7020	2.0590
H8	2.6330	3.2588	2.7640	1.1830	2.7640	3.7256	3.4616		3.4616	4.8955	2.0590	2.0590	3.7020	3.7020
H9	2.6330	3.2588	3.7256	2.7640	1.1830	2.7640	4.8955	3.4616		3.4616	3.7020	2.0590	2.0590	3.7020
H10	2.6330	3.2588	2.7640	3.7256	2.7640	1.1830	3.4616	4.8955	3.4616		3.7020	3.7020	2.0590	2.0590
H11	2.4430	3.4851	1.3570	1.3570	2.6020	2.6020	2.0590	2.0590	3.7020	3.7020		1.9335	2.7343	1.9335
H12	2.4430	3.4851	2.6020	1.3570	1.3570	2.6020	3.7020	2.0590	2.0590	3.7020	1.9335		1.9335	2.7343
H13	2.4430	3.4851	2.6020	2.6020	1.3570	1.3570	3.7020	3.7020	2.0590	2.0590	2.7343	1.9335		1.9335
H14	2.4430	3.4851	1.3570	2.6020	2.6020	1.3570	2.0590	3.7020	3.7020	2.0590	1.9335	2.7343	1.9335

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.962	B1	B3	B6	57.962
B1	B3	H7	131.165	B1	B3	H11	105.594
B1	B3	H14	105.594	B1	B4	B3	57.962
B1	B4	B5	57.962	B1	B4	H11	105.594
B1	B4	H12	105.594	B1	B5	B6	57.962
B1	B5	H9	131.165	B1	B5	H12	105.594
B1	B5	H13	105.594	B1	B6	H10	131.165
B1	B6	H13	105.594	B1	B6	H14	105.594
B2	B1	B3	131.391	B2	B1	B4	131.391
B2	B1	B5	131.391	B2	B1	B6	131.391
B3	B1	B4	64.076	B3	B1	B5	97.218
B3	B1	B6	64.076	B3	B4	B5	90.000
B3	B4	H8	134.519	B3	B4	H11	48.378
B3	B4	H12	110.077	B3	B6	B5	90.000
B3	B6	H10	134.519	B3	B6	H13	110.077
B3	B6	H14	48.378	B3	H11	B4	83.244
B3	H14	B6	83.244	B4	B1	B5	64.076
B4	B1	B6	97.218	B4	B3	B6	90.000
B4	B3	H7	134.519	B4	B3	H11	48.378
B4	B3	H14	110.077	B4	B5	B6	90.000
B4	B5	H9	134.519	B4	B5	H12	48.378
B4	B5	H13	110.077	B4	H12	B5	83.244
B5	B1	B6	64.076	B5	B4	H8	134.519
B5	B4	H11	110.077	B5	B4	H12	48.378
B5	B6	H10	134.519	B5	B6	H13	48.378
B5	B6	H14	110.077	B5	H13	B6	83.244
B6	B3	H7	134.519	B6	B3	H11	110.077
B6	B3	H14	48.378	B6	B5	H9	134.519
B6	B5	H12	110.077	B6	B5	H13	48.378
H7	B3	H11	108.123	H7	B3	H14	108.123
H8	B4	H11	108.123	H8	B4	H12	108.123
H9	B5	H12	108.123	H9	B5	H13	108.123
H10	B6	H13	108.123	H10	B6	H14	108.123

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	B	0.117
2	H	0.038
3	B	-0.203
4	B	-0.203
5	B	-0.203
6	B	-0.203
7	H	0.069
8	H	0.069
9	H	0.069
10	H	0.069
11	H	0.095
12	H	0.095
13	H	0.095
14	H	0.095

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	-2.302	2.302
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.894	0.000	0.000
y	0.000	-35.894	0.000
z	0.000	0.000	-36.365

Traceless
	x	y	z
x	0.236	0.000	0.000
y	0.000	0.236	0.000
z	0.000	0.000	-0.472

Polar
3z²-r²	-0.943
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	9.749	0.000	0.000
y	0.000	9.749	0.000
z	0.000	0.000	8.018

<r²> (average value of r²) Å²

<r²>	100.705
(<r²>)^1/2	10.035

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)