CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-129.661303
Energy at 298.15K	-129.671891
HF Energy	-129.661303
Nuclear repulsion energy	136.108690

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2716	2594	33.89
2	A₁	2702	2581	13.08
3	A₁	2034	1943	14.20
4	A₁	1175	1122	3.93
5	A₁	1026	980	0.15
6	A₁	824	787	2.01
7	A₁	726	693	0.62
8	A₂	1498	1431	0.00
9	A₂	869	830	0.00
10	B₁	1993	1903	0.00
11	B₁	1030	984	0.00
12	B₁	780	745	0.00
13	B₁	614	586	0.00
14	B₂	2691	2570	0.00
15	B₂	1723	1646	0.00
16	B₂	819	782	0.00
17	B₂	740	707	0.00
18	B₂	501	479	0.00
19	E	2699	2577	113.43
19	E	2699	2577	113.43
20	E	1994	1905	22.43
20	E	1994	1905	22.43
21	E	1586	1515	83.82
21	E	1586	1515	83.82
22	E	1088	1039	2.34
22	E	1088	1039	2.34
23	E	957	914	4.07
23	E	957	914	4.07
24	E	920	878	29.62
24	E	920	878	29.62
25	E	820	783	0.15
25	E	820	783	0.15
26	E	650	621	13.67
26	E	650	621	13.67
27	E	599	572	1.51
27	E	599	572	1.51

Unscaled Zero Point Vibrational Energy (zpe) 23545.6 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 22486.1 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 wB97X-D/TZVP

A	B	C
0.23596	0.23596	0.16537

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.980
H2	0.000	0.000	2.162
B3	0.000	1.266	-0.144
B4	1.266	0.000	-0.144
B5	0.000	-1.266	-0.144
B6	-1.266	0.000	-0.144
H7	0.000	2.442	-0.003
H8	2.442	0.000	-0.003
H9	0.000	-2.442	-0.003
H10	-2.442	0.000	-0.003
H11	0.956	0.956	-1.042
H12	0.956	-0.956	-1.042
H13	-0.956	-0.956	-1.042
H14	-0.956	0.956	-1.042

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1821	1.6925	1.6925	1.6925	1.6925	2.6321	2.6321	2.6321	2.6321	2.4320	2.4320	2.4320	2.4320
H2	1.1821		2.6303	2.6303	2.6303	2.6303	3.2632	3.2632	3.2632	3.2632	3.4771	3.4771	3.4771	3.4771
B3	1.6925	2.6303		1.7898	2.5312	1.7898	1.1846	2.7539	3.7100	2.7539	1.3475	2.5801	2.5801	1.3475
B4	1.6925	2.6303	1.7898		1.7898	2.5312	2.7539	1.1846	2.7539	3.7100	1.3475	1.3475	2.5801	2.5801
B5	1.6925	2.6303	2.5312	1.7898		1.7898	3.7100	2.7539	1.1846	2.7539	2.5801	1.3475	1.3475	2.5801
B6	1.6925	2.6303	1.7898	2.5312	1.7898		2.7539	3.7100	2.7539	1.1846	2.5801	2.5801	1.3475	1.3475
H7	2.6321	3.2632	1.1846	2.7539	3.7100	2.7539		3.4532	4.8835	3.4532	2.0493	3.6796	3.6796	2.0493
H8	2.6321	3.2632	2.7539	1.1846	2.7539	3.7100	3.4532		3.4532	4.8835	2.0493	2.0493	3.6796	3.6796
H9	2.6321	3.2632	3.7100	2.7539	1.1846	2.7539	4.8835	3.4532		3.4532	3.6796	2.0493	2.0493	3.6796
H10	2.6321	3.2632	2.7539	3.7100	2.7539	1.1846	3.4532	4.8835	3.4532		3.6796	3.6796	2.0493	2.0493
H11	2.4320	3.4771	1.3475	1.3475	2.5801	2.5801	2.0493	2.0493	3.6796	3.6796		1.9126	2.7048	1.9126
H12	2.4320	3.4771	2.5801	1.3475	1.3475	2.5801	3.6796	2.0493	2.0493	3.6796	1.9126		1.9126	2.7048
H13	2.4320	3.4771	2.5801	2.5801	1.3475	1.3475	3.6796	3.6796	2.0493	2.0493	2.7048	1.9126		1.9126
H14	2.4320	3.4771	1.3475	2.5801	2.5801	1.3475	2.0493	3.6796	3.6796	2.0493	1.9126	2.7048	1.9126

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.079	B1	B3	B6	58.079
B1	B3	H7	131.562	B1	B3	H11	105.700
B1	B3	H14	105.700	B1	B4	B3	58.079
B1	B4	B5	58.079	B1	B4	H11	105.700
B1	B4	H12	105.700	B1	B5	B6	58.079
B1	B5	H9	131.562	B1	B5	H12	105.700
B1	B5	H13	105.700	B1	B6	H10	131.562
B1	B6	H13	105.700	B1	B6	H14	105.700
B2	B1	B3	131.603	B2	B1	B4	131.603
B2	B1	B5	131.603	B2	B1	B6	131.603
B3	B1	B4	63.842	B3	B1	B5	96.794
B3	B1	B6	63.842	B3	B4	B5	90.000
B3	B4	H8	134.594	B3	B4	H11	48.384
B3	B4	H12	109.848	B3	B6	B5	90.000
B3	B6	H10	134.594	B3	B6	H13	109.848
B3	B6	H14	48.384	B3	H11	B4	83.232
B3	H14	B6	83.232	B4	B1	B5	63.842
B4	B1	B6	96.794	B4	B3	B6	90.000
B4	B3	H7	134.594	B4	B3	H11	48.384
B4	B3	H14	109.848	B4	B5	B6	90.000
B4	B5	H9	134.594	B4	B5	H12	48.384
B4	B5	H13	109.848	B4	H12	B5	83.232
B5	B1	B6	63.842	B5	B4	H8	134.594
B5	B4	H11	109.848	B5	B4	H12	48.384
B5	B6	H10	134.594	B5	B6	H13	48.384
B5	B6	H14	109.848	B5	H13	B6	83.232
B6	B3	H7	134.594	B6	B3	H11	109.848
B6	B3	H14	48.384	B6	B5	H9	134.594
B6	B5	H12	109.848	B6	B5	H13	48.384
H7	B3	H11	107.889	H7	B3	H14	107.889
H8	B4	H11	107.889	H8	B4	H12	107.889
H9	B5	H12	107.889	H9	B5	H13	107.889
H10	B6	H13	107.889	H10	B6	H14	107.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	B	-0.178
2	H	-0.028
3	B	-0.094
4	B	-0.094
5	B	-0.094
6	B	-0.094
7	H	0.034
8	H	0.034
9	H	0.034
10	H	0.034
11	H	0.112
12	H	0.112
13	H	0.112
14	H	0.112

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	-2.373	2.373
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.225	0.000	0.000
y	0.000	-36.225	0.000
z	0.000	0.000	-36.151

Traceless
	x	y	z
x	-0.037	0.000	0.000
y	0.000	-0.037	0.000
z	0.000	0.000	0.074

Polar
3z²-r²	0.149
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	10.456	0.000	0.000
y	0.000	10.456	0.000
z	0.000	0.000	8.963

<r²> (average value of r²) Å²

<r²>	100.035
(<r²>)^1/2	10.002

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)