CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-129.534088
Energy at 298.15K	-129.544621
HF Energy	-129.328751
Nuclear repulsion energy	136.259845

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2744	2632	22.54
2	A₁	2731	2620	22.46
3	A₁	2011	1929	17.03
4	A₁	1173	1125	3.26
5	A₁	1016	975	0.30
6	A₁	820	787	2.10
7	A₁	720	690	0.20
8	A₂	1478	1418	0.00
9	A₂	867	832	0.00
10	B₁	1964	1884	0.00
11	B₁	1043	1001	0.00
12	B₁	768	736	0.00
13	B₁	624	599	0.00
14	B₂	2723	2613	0.00
15	B₂	1716	1647	0.00
16	B₂	816	783	0.00
17	B₂	720	691	0.00
18	B₂	481	462	0.00
19	E	2731	2620	106.98
19	E	2731	2620	106.98
20	E	1967	1887	24.93
20	E	1967	1887	24.93
21	E	1580	1516	87.41
21	E	1580	1516	87.41
22	E	1091	1047	4.26
22	E	1091	1047	4.26
23	E	952	914	16.27
23	E	952	914	16.27
24	E	917	879	18.50
24	E	917	879	18.50
25	E	803	771	0.01
25	E	803	771	0.01
26	E	643	617	16.57
26	E	643	617	16.57
27	E	588	564	1.88
27	E	588	564	1.88

Unscaled Zero Point Vibrational Energy (zpe) 23479.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 22526.4 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 B2PLYP/cc-pVTZ

A	B	C
0.23629	0.23629	0.16524

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.977
H2	0.000	0.000	2.154
B3	0.000	1.268	-0.144
B4	1.268	0.000	-0.144
B5	0.000	-1.268	-0.144
B6	-1.268	0.000	-0.144
H7	0.000	2.438	-0.006
H8	2.438	0.000	-0.006
H9	0.000	-2.438	-0.006
H10	-2.438	0.000	-0.006
H11	0.951	0.951	-1.035
H12	0.951	-0.951	-1.035
H13	-0.951	-0.951	-1.035
H14	-0.951	0.951	-1.035

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1768	1.6923	1.6923	1.6923	1.6923	2.6286	2.6286	2.6286	2.6286	2.4208	2.4208	2.4208	2.4208
H2	1.1768		2.6243	2.6243	2.6243	2.6243	3.2570	3.2570	3.2570	3.2570	3.4615	3.4615	3.4615	3.4615
B3	1.6923	2.6243		1.7928	2.5354	1.7928	1.1783	2.7512	3.7081	2.7512	1.3416	2.5735	2.5735	1.3416
B4	1.6923	2.6243	1.7928		1.7928	2.5354	2.7512	1.1783	2.7512	3.7081	1.3416	1.3416	2.5735	2.5735
B5	1.6923	2.6243	2.5354	1.7928		1.7928	3.7081	2.7512	1.1783	2.7512	2.5735	1.3416	1.3416	2.5735
B6	1.6923	2.6243	1.7928	2.5354	1.7928		2.7512	3.7081	2.7512	1.1783	2.5735	2.5735	1.3416	1.3416
H7	2.6286	3.2570	1.1783	2.7512	3.7081	2.7512		3.4477	4.8757	3.4477	2.0433	3.6675	3.6675	2.0433
H8	2.6286	3.2570	2.7512	1.1783	2.7512	3.7081	3.4477		3.4477	4.8757	2.0433	2.0433	3.6675	3.6675
H9	2.6286	3.2570	3.7081	2.7512	1.1783	2.7512	4.8757	3.4477		3.4477	3.6675	2.0433	2.0433	3.6675
H10	2.6286	3.2570	2.7512	3.7081	2.7512	1.1783	3.4477	4.8757	3.4477		3.6675	3.6675	2.0433	2.0433
H11	2.4208	3.4615	1.3416	1.3416	2.5735	2.5735	2.0433	2.0433	3.6675	3.6675		1.9024	2.6904	1.9024
H12	2.4208	3.4615	2.5735	1.3416	1.3416	2.5735	3.6675	2.0433	2.0433	3.6675	1.9024		1.9024	2.6904
H13	2.4208	3.4615	2.5735	2.5735	1.3416	1.3416	3.6675	3.6675	2.0433	2.0433	2.6904	1.9024		1.9024
H14	2.4208	3.4615	1.3416	2.5735	2.5735	1.3416	2.0433	3.6675	3.6675	2.0433	1.9024	2.6904	1.9024

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.015	B1	B3	B6	58.015
B1	B3	H7	131.787	B1	B3	H11	105.281
B1	B3	H14	105.281	B1	B4	B3	58.015
B1	B4	B5	58.015	B1	B4	H11	105.281
B1	B4	H12	105.281	B1	B5	B6	58.015
B1	B5	H9	131.787	B1	B5	H12	105.281
B1	B5	H13	105.281	B1	B6	H10	131.787
B1	B6	H13	105.281	B1	B6	H14	105.281
B2	B1	B3	131.488	B2	B1	B4	131.488
B2	B1	B5	131.488	B2	B1	B6	131.488
B3	B1	B4	63.969	B3	B1	B5	97.024
B3	B1	B6	63.969	B3	B4	B5	90.000
B3	B4	H8	134.607	B3	B4	H11	48.076
B3	B4	H12	109.544	B3	B6	B5	90.000
B3	B6	H10	134.607	B3	B6	H13	109.544
B3	B6	H14	48.076	B3	H11	B4	83.848
B3	H14	B6	83.848	B4	B1	B5	63.969
B4	B1	B6	97.024	B4	B3	B6	90.000
B4	B3	H7	134.607	B4	B3	H11	48.076
B4	B3	H14	109.544	B4	B5	B6	90.000
B4	B5	H9	134.607	B4	B5	H12	48.076
B4	B5	H13	109.544	B4	H12	B5	83.848
B5	B1	B6	63.969	B5	B4	H8	134.607
B5	B4	H11	109.544	B5	B4	H12	48.076
B5	B6	H10	134.607	B5	B6	H13	48.076
B5	B6	H14	109.544	B5	H13	B6	83.848
B6	B3	H7	134.607	B6	B3	H11	109.544
B6	B3	H14	48.076	B6	B5	H9	134.607
B6	B5	H12	109.544	B6	B5	H13	48.076
H7	B3	H11	108.186	H7	B3	H14	108.186
H8	B4	H11	108.186	H8	B4	H12	108.186
H9	B5	H12	108.186	H9	B5	H13	108.186
H10	B6	H13	108.186	H10	B6	H14	108.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	B	-0.171
2	H	0.025
3	B	-0.132
4	B	-0.132
5	B	-0.132
6	B	-0.132
7	H	0.056
8	H	0.056
9	H	0.056
10	H	0.056
11	H	0.113
12	H	0.113
13	H	0.113
14	H	0.113

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	-2.248	2.248
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.622	0.000	0.000
y	0.000	-36.622	0.000
z	0.000	0.000	-36.524

Traceless
	x	y	z
x	-0.049	0.000	0.000
y	0.000	-0.049	0.000
z	0.000	0.000	0.098

Polar
3z²-r²	0.196
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	10.574	0.000	0.000
y	0.000	10.574	0.000
z	0.000	0.000	9.051

<r²> (average value of r²) Å²

<r²>	100.121
(<r²>)^1/2	10.006

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B2PLYP/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: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)