CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-129.419002
Energy at 298.15K	-129.429521
HF Energy	-129.419002
Nuclear repulsion energy	135.440113

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2776	2654	27.31
2	A₁	2760	2639	21.08
3	A₁	1988	1901	21.55
4	A₁	1191	1139	11.93
5	A₁	1023	978	0.02
6	A₁	812	777	2.36
7	A₁	727	695	1.35
8	A₂	1420	1357	0.00
9	A₂	852	815	0.00
10	B₁	1956	1870	0.00
11	B₁	1045	999	0.00
12	B₁	775	741	0.00
13	B₁	647	618	0.00
14	B₂	2750	2629	0.00
15	B₂	1677	1604	0.00
16	B₂	811	775	0.00
17	B₂	736	704	0.00
18	B₂	480	459	0.00
19	E	2759	2638	89.09
19	E	2759	2638	89.09
20	E	1953	1867	18.86
20	E	1953	1867	18.86
21	E	1540	1472	80.34
21	E	1540	1472	80.34
22	E	1102	1053	1.80
22	E	1102	1053	1.80
23	E	955	913	6.29
23	E	955	913	6.29
24	E	930	889	21.92
24	E	930	889	21.92
25	E	817	781	0.34
25	E	817	781	0.34
26	E	640	612	20.34
26	E	640	612	20.34
27	E	592	566	3.06
27	E	592	566	3.06

Unscaled Zero Point Vibrational Energy (zpe) 23501.3 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 22464.9 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 PBE1PBE/6-31G

A	B	C
0.23378	0.23378	0.16333

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

Geometric Data calculated at PBE1PBE/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	2.160
B3	0.000	1.274	-0.145
B4	1.274	0.000	-0.145
B5	0.000	-1.274	-0.145
B6	-1.274	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	0.966	0.966	-1.046
H12	0.966	-0.966	-1.046
H13	-0.966	-0.966	-1.046
H14	-0.966	0.966	-1.046

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1813	1.6993	1.6993	1.6993	1.6993	2.6335	2.6335	2.6335	2.6335	2.4430	2.4430	2.4430	2.4430
H2	1.1813		2.6341	2.6341	2.6341	2.6341	3.2597	3.2597	3.2597	3.2597	3.4854	3.4854	3.4854	3.4854
B3	1.6993	2.6341		1.8024	2.5489	1.8024	1.1832	2.7639	3.7254	2.7639	1.3567	2.6014	2.6014	1.3567
B4	1.6993	2.6341	1.8024		1.8024	2.5489	2.7639	1.1832	2.7639	3.7254	1.3567	1.3567	2.6014	2.6014
B5	1.6993	2.6341	2.5489	1.8024		1.8024	3.7254	2.7639	1.1832	2.7639	2.6014	1.3567	1.3567	2.6014
B6	1.6993	2.6341	1.8024	2.5489	1.8024		2.7639	3.7254	2.7639	1.1832	2.6014	2.6014	1.3567	1.3567
H7	2.6335	3.2597	1.1832	2.7639	3.7254	2.7639		3.4616	4.8955	3.4616	2.0588	3.7014	3.7014	2.0588
H8	2.6335	3.2597	2.7639	1.1832	2.7639	3.7254	3.4616		3.4616	4.8955	2.0588	2.0588	3.7014	3.7014
H9	2.6335	3.2597	3.7254	2.7639	1.1832	2.7639	4.8955	3.4616		3.4616	3.7014	2.0588	2.0588	3.7014
H10	2.6335	3.2597	2.7639	3.7254	2.7639	1.1832	3.4616	4.8955	3.4616		3.7014	3.7014	2.0588	2.0588
H11	2.4430	3.4854	1.3567	1.3567	2.6014	2.6014	2.0588	2.0588	3.7014	3.7014		1.9327	2.7333	1.9327
H12	2.4430	3.4854	2.6014	1.3567	1.3567	2.6014	3.7014	2.0588	2.0588	3.7014	1.9327		1.9327	2.7333
H13	2.4430	3.4854	2.6014	2.6014	1.3567	1.3567	3.7014	3.7014	2.0588	2.0588	2.7333	1.9327		1.9327
H14	2.4430	3.4854	1.3567	2.6014	2.6014	1.3567	2.0588	3.7014	3.7014	2.0588	1.9327	2.7333	1.9327

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.972	B1	B3	B6	57.972
B1	B3	H7	131.181	B1	B3	H11	105.602
B1	B3	H14	105.602	B1	B4	B3	57.972
B1	B4	B5	57.972	B1	B4	H11	105.602
B1	B4	H12	105.602	B1	B5	B6	57.972
B1	B5	H9	131.181	B1	B5	H12	105.602
B1	B5	H13	105.602	B1	B6	H10	131.181
B1	B6	H13	105.602	B1	B6	H14	105.602
B2	B1	B3	131.410	B2	B1	B4	131.410
B2	B1	B5	131.410	B2	B1	B6	131.410
B3	B1	B4	64.055	B3	B1	B5	97.180
B3	B1	B6	64.055	B3	B4	B5	90.000
B3	B4	H8	134.524	B3	B4	H11	48.375
B3	B4	H12	110.065	B3	B6	B5	90.000
B3	B6	H10	134.524	B3	B6	H13	110.065
B3	B6	H14	48.375	B3	H11	B4	83.249
B3	H14	B6	83.249	B4	B1	B5	64.055
B4	B1	B6	97.180	B4	B3	B6	90.000
B4	B3	H7	134.524	B4	B3	H11	48.375
B4	B3	H14	110.065	B4	B5	B6	90.000
B4	B5	H9	134.524	B4	B5	H12	48.375
B4	B5	H13	110.065	B4	H12	B5	83.249
B5	B1	B6	64.055	B5	B4	H8	134.524
B5	B4	H11	110.065	B5	B4	H12	48.375
B5	B6	H10	134.524	B5	B6	H13	48.375
B5	B6	H14	110.065	B5	H13	B6	83.249
B6	B3	H7	134.524	B6	B3	H11	110.065
B6	B3	H14	48.375	B6	B5	H9	134.524
B6	B5	H12	110.065	B6	B5	H13	48.375
H7	B3	H11	108.110	H7	B3	H14	108.110
H8	B4	H11	108.110	H8	B4	H12	108.110
H9	B5	H12	108.110	H9	B5	H13	108.110
H10	B6	H13	108.110	H10	B6	H14	108.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	B	0.114
2	H	0.042
3	B	-0.210
4	B	-0.210
5	B	-0.210
6	B	-0.210
7	H	0.073
8	H	0.073
9	H	0.073
10	H	0.073
11	H	0.098
12	H	0.098
13	H	0.098
14	H	0.098

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	-2.311	2.311
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.882	0.000	0.000
y	0.000	-35.882	0.000
z	0.000	0.000	-36.370

Traceless
	x	y	z
x	0.244	0.000	0.000
y	0.000	0.244	0.000
z	0.000	0.000	-0.488

Polar
3z²-r²	-0.976
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	8.023

<r²> (average value of r²) Å²

<r²>	100.692
(<r²>)^1/2	10.035

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)