CCCBDB calculation results Page

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

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-129.624353
Energy at 298.15K	-129.634813
HF Energy	-129.624353
Nuclear repulsion energy	135.452096

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2711	2615	34.22
2	A₁	2695	2599	9.74
3	A₁	2005	1934	15.82
4	A₁	1138	1097	3.06
5	A₁	998	962	0.17
6	A₁	809	781	1.73
7	A₁	707	682	0.39
8	A₂	1465	1413	0.00
9	A₂	850	820	0.00
10	B₁	1963	1894	0.00
11	B₁	1011	975	0.00
12	B₁	773	745	0.00
13	B₁	621	599	0.00
14	B₂	2677	2583	0.00
15	B₂	1687	1627	0.00
16	B₂	796	768	0.00
17	B₂	718	693	0.00
18	B₂	481	464	0.00
19	E	2690	2594	106.33
19	E	2690	2594	106.33
20	E	1962	1893	20.93
20	E	1962	1893	20.93
21	E	1555	1500	72.67
21	E	1555	1500	72.67
22	E	1053	1016	1.64
22	E	1053	1016	1.64
23	E	939	906	9.21
23	E	939	906	9.21
24	E	900	868	21.15
24	E	900	868	21.15
25	E	798	770	0.04
25	E	798	770	0.04
26	E	635	612	12.64
26	E	635	612	12.64
27	E	585	564	2.62
27	E	585	564	2.62

Unscaled Zero Point Vibrational Energy (zpe) 23168.7 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 22348.5 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 B3PW91/aug-cc-pVDZ

A	B	C
0.23363	0.23363	0.16387

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.986
H2	0.000	0.000	2.174
B3	0.000	1.272	-0.144
B4	1.272	0.000	-0.144
B5	0.000	-1.272	-0.144
B6	-1.272	0.000	-0.144
H7	0.000	2.455	-0.008
H8	2.455	0.000	-0.008
H9	0.000	-2.455	-0.008
H10	-2.455	0.000	-0.008
H11	0.956	0.956	-1.050
H12	0.956	-0.956	-1.050
H13	-0.956	-0.956	-1.050
H14	-0.956	0.956	-1.050

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1884	1.7007	1.7007	1.7007	1.7007	2.6487	2.6487	2.6487	2.6487	2.4437	2.4437	2.4437	2.4437
H2	1.1884		2.6437	2.6437	2.6437	2.6437	3.2849	3.2849	3.2849	3.2849	3.4960	3.4960	3.4960	3.4960
B3	1.7007	2.6437		1.7982	2.5431	1.7982	1.1914	2.7682	3.7292	2.7682	1.3545	2.5878	2.5878	1.3545
B4	1.7007	2.6437	1.7982		1.7982	2.5431	2.7682	1.1914	2.7682	3.7292	1.3545	1.3545	2.5878	2.5878
B5	1.7007	2.6437	2.5431	1.7982		1.7982	3.7292	2.7682	1.1914	2.7682	2.5878	1.3545	1.3545	2.5878
B6	1.7007	2.6437	1.7982	2.5431	1.7982		2.7682	3.7292	2.7682	1.1914	2.5878	2.5878	1.3545	1.3545
H7	2.6487	3.2849	1.1914	2.7682	3.7292	2.7682		3.4721	4.9104	3.4721	2.0608	3.6925	3.6925	2.0608
H8	2.6487	3.2849	2.7682	1.1914	2.7682	3.7292	3.4721		3.4721	4.9104	2.0608	2.0608	3.6925	3.6925
H9	2.6487	3.2849	3.7292	2.7682	1.1914	2.7682	4.9104	3.4721		3.4721	3.6925	2.0608	2.0608	3.6925
H10	2.6487	3.2849	2.7682	3.7292	2.7682	1.1914	3.4721	4.9104	3.4721		3.6925	3.6925	2.0608	2.0608
H11	2.4437	3.4960	1.3545	1.3545	2.5878	2.5878	2.0608	2.0608	3.6925	3.6925		1.9118	2.7038	1.9118
H12	2.4437	3.4960	2.5878	1.3545	1.3545	2.5878	3.6925	2.0608	2.0608	3.6925	1.9118		1.9118	2.7038
H13	2.4437	3.4960	2.5878	2.5878	1.3545	1.3545	3.6925	3.6925	2.0608	2.0608	2.7038	1.9118		1.9118
H14	2.4437	3.4960	1.3545	2.5878	2.5878	1.3545	2.0608	3.6925	3.6925	2.0608	1.9118	2.7038	1.9118

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.085	B1	B3	B6	58.085
B1	B3	H7	131.855	B1	B3	H11	105.670
B1	B3	H14	105.670	B1	B4	B3	58.085
B1	B4	B5	58.085	B1	B4	H11	105.670
B1	B4	H12	105.670	B1	B5	B6	58.085
B1	B5	H9	131.855	B1	B5	H12	105.670
B1	B5	H13	105.670	B1	B6	H10	131.855
B1	B6	H13	105.670	B1	B6	H14	105.670
B2	B1	B3	131.613	B2	B1	B4	131.613
B2	B1	B5	131.613	B2	B1	B6	131.613
B3	B1	B4	63.831	B3	B1	B5	96.774
B3	B1	B6	63.831	B3	B4	B5	90.000
B3	B4	H8	134.629	B3	B4	H11	48.409
B3	B4	H12	109.528	B3	B6	B5	90.000
B3	B6	H10	134.629	B3	B6	H13	109.528
B3	B6	H14	48.409	B3	H11	B4	83.182
B3	H14	B6	83.182	B4	B1	B5	63.831
B4	B1	B6	96.774	B4	B3	B6	90.000
B4	B3	H7	134.629	B4	B3	H11	48.409
B4	B3	H14	109.528	B4	B5	B6	90.000
B4	B5	H9	134.629	B4	B5	H12	48.409
B4	B5	H13	109.528	B4	H12	B5	83.182
B5	B1	B6	63.831	B5	B4	H8	134.629
B5	B4	H11	109.528	B5	B4	H12	48.409
B5	B6	H10	134.629	B5	B6	H13	48.409
B5	B6	H14	109.528	B5	H13	B6	83.182
B6	B3	H7	134.629	B6	B3	H11	109.528
B6	B3	H14	48.409	B6	B5	H9	134.629
B6	B5	H12	109.528	B6	B5	H13	48.409
H7	B3	H11	107.916	H7	B3	H14	107.916
H8	B4	H11	107.916	H8	B4	H12	107.916
H9	B5	H12	107.916	H9	B5	H13	107.916
H10	B6	H13	107.916	H10	B6	H14	107.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	B	-0.337
2	H	0.573
3	B	-1.649
4	B	-1.649
5	B	-1.649
6	B	-1.649
7	H	0.850
8	H	0.850
9	H	0.850
10	H	0.850
11	H	0.740
12	H	0.740
13	H	0.740
14	H	0.740

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	-2.253	2.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.246	0.000	0.000
y	0.000	-36.246	0.000
z	0.000	0.000	-36.138

Traceless
	x	y	z
x	-0.054	0.000	0.000
y	0.000	-0.054	0.000
z	0.000	0.000	0.108

Polar
3z²-r²	0.216
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	10.934	0.000	0.000
y	0.000	10.934	0.000
z	0.000	0.000	9.410

<r²> (average value of r²) Å²

<r²>	100.783
(<r²>)^1/2	10.039

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3PW91/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: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)