CCCBDB calculation results Page

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

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-129.433474
Energy at 298.15K	-129.443775
HF Energy	-129.433474
Nuclear repulsion energy	134.949586

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2660	2644	33.73
2	A₁	2639	2623	3.03
3	A₁	1967	1955	12.23
4	A₁	1100	1093	3.03
5	A₁	969	963	0.10
6	A₁	787	783	1.38
7	A₁	688	684	0.46
8	A₂	1427	1418	0.00
9	A₂	831	826	0.00
10	B₁	1928	1916	0.00
11	B₁	973	967	0.00
12	B₁	763	758	0.00
13	B₁	608	604	0.00
14	B₂	2619	2603	0.00
15	B₂	1635	1625	0.00
16	B₂	770	766	0.00
17	B₂	705	701	0.00
18	B₂	473	470	0.00
19	E	2632	2616	96.46
19	E	2632	2616	96.46
20	E	1926	1914	16.59
20	E	1926	1914	16.59
21	E	1511	1501	52.13
21	E	1511	1501	52.13
22	E	1014	1008	0.49
22	E	1014	1008	0.49
23	E	913	907	6.44
23	E	913	907	6.44
24	E	874	869	18.24
24	E	874	869	18.24
25	E	779	774	0.01
25	E	779	774	0.01
26	E	618	615	8.59
26	E	618	615	8.59
27	E	573	569	3.22
27	E	573	569	3.22

Unscaled Zero Point Vibrational Energy (zpe) 22610.3 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 22472.4 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.23199	0.23199	0.16296

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.991
H2	0.000	0.000	2.186
B3	0.000	1.274	-0.144
B4	1.274	0.000	-0.144
B5	0.000	-1.274	-0.144
B6	-1.274	0.000	-0.144
H7	0.000	2.465	-0.008
H8	2.465	0.000	-0.008
H9	0.000	-2.465	-0.008
H10	-2.465	0.000	-0.008
H11	0.961	0.961	-1.057
H12	0.961	-0.961	-1.057
H13	-0.961	-0.961	-1.057
H14	-0.961	0.961	-1.057

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1949	1.7062	1.7062	1.7062	1.7062	2.6600	2.6600	2.6600	2.6600	2.4576	2.4576	2.4576	2.4576
H2	1.1949		2.6553	2.6553	2.6553	2.6553	3.3000	3.3000	3.3000	3.3000	3.5160	3.5160	3.5160	3.5160
B3	1.7062	2.6553		1.8020	2.5485	1.8020	1.1989	2.7786	3.7421	2.7786	1.3621	2.5983	2.5983	1.3621
B4	1.7062	2.6553	1.8020		1.8020	2.5485	2.7786	1.1989	2.7786	3.7421	1.3621	1.3621	2.5983	2.5983
B5	1.7062	2.6553	2.5485	1.8020		1.8020	3.7421	2.7786	1.1989	2.7786	2.5983	1.3621	1.3621	2.5983
B6	1.7062	2.6553	1.8020	2.5485	1.8020		2.7786	3.7421	2.7786	1.1989	2.5983	2.5983	1.3621	1.3621
H7	2.6600	3.3000	1.1989	2.7786	3.7421	2.7786		3.4866	4.9308	3.4866	2.0709	3.7096	3.7096	2.0709
H8	2.6600	3.3000	2.7786	1.1989	2.7786	3.7421	3.4866		3.4866	4.9308	2.0709	2.0709	3.7096	3.7096
H9	2.6600	3.3000	3.7421	2.7786	1.1989	2.7786	4.9308	3.4866		3.4866	3.7096	2.0709	2.0709	3.7096
H10	2.6600	3.3000	2.7786	3.7421	2.7786	1.1989	3.4866	4.9308	3.4866		3.7096	3.7096	2.0709	2.0709
H11	2.4576	3.5160	1.3621	1.3621	2.5983	2.5983	2.0709	2.0709	3.7096	3.7096		1.9211	2.7169	1.9211
H12	2.4576	3.5160	2.5983	1.3621	1.3621	2.5983	3.7096	2.0709	2.0709	3.7096	1.9211		1.9211	2.7169
H13	2.4576	3.5160	2.5983	2.5983	1.3621	1.3621	3.7096	3.7096	2.0709	2.0709	2.7169	1.9211		1.9211
H14	2.4576	3.5160	1.3621	2.5983	2.5983	1.3621	2.0709	3.7096	3.7096	2.0709	1.9211	2.7169	1.9211

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.124	B1	B3	B6	58.124
B1	B3	H7	131.801	B1	B3	H11	105.901
B1	B3	H14	105.901	B1	B4	B3	58.124
B1	B4	B5	58.124	B1	B4	H11	105.901
B1	B4	H12	105.901	B1	B5	B6	58.124
B1	B5	H9	131.801	B1	B5	H12	105.901
B1	B5	H13	105.901	B1	B6	H10	131.801
B1	B6	H13	105.901	B1	B6	H14	105.901
B2	B1	B3	131.684	B2	B1	B4	131.684
B2	B1	B5	131.684	B2	B1	B6	131.684
B3	B1	B4	63.752	B3	B1	B5	96.631
B3	B1	B6	63.752	B3	B4	B5	90.000
B3	B4	H8	134.631	B3	B4	H11	48.587
B3	B4	H12	109.623	B3	B6	B5	90.000
B3	B6	H10	134.631	B3	B6	H13	109.623
B3	B6	H14	48.587	B3	H11	B4	82.825
B3	H14	B6	82.825	B4	B1	B5	63.752
B4	B1	B6	96.631	B4	B3	B6	90.000
B4	B3	H7	134.631	B4	B3	H11	48.587
B4	B3	H14	109.623	B4	B5	B6	90.000
B4	B5	H9	134.631	B4	B5	H12	48.587
B4	B5	H13	109.623	B4	H12	B5	82.825
B5	B1	B6	63.752	B5	B4	H8	134.631
B5	B4	H11	109.623	B5	B4	H12	48.587
B5	B6	H10	134.631	B5	B6	H13	48.587
B5	B6	H14	109.623	B5	H13	B6	82.825
B6	B3	H7	134.631	B6	B3	H11	109.623
B6	B3	H14	48.587	B6	B5	H9	134.631
B6	B5	H12	109.623	B6	B5	H13	48.587
H7	B3	H11	107.750	H7	B3	H14	107.750
H8	B4	H11	107.750	H8	B4	H12	107.750
H9	B5	H12	107.750	H9	B5	H13	107.750
H10	B6	H13	107.750	H10	B6	H14	107.750

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.477
2	H	0.845
3	B	-2.225
4	B	-2.225
5	B	-2.225
6	B	-2.225
7	H	1.163
8	H	1.163
9	H	1.163
10	H	1.163
11	H	0.970
12	H	0.970
13	H	0.970
14	H	0.970

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	-2.207	2.207
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.651	0.000	0.000
y	0.000	-36.651	0.000
z	0.000	0.000	-36.396

Traceless
	x	y	z
x	-0.128	0.000	0.000
y	0.000	-0.128	0.000
z	0.000	0.000	0.255

Polar
3z²-r²	0.510
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	11.357	0.000	0.000
y	0.000	11.357	0.000
z	0.000	0.000	9.758

<r²> (average value of r²) Å²

<r²>	101.578
(<r²>)^1/2	10.079

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBEPBE/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: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)