CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-129.651494
Energy at 298.15K	-129.662058
HF Energy	-129.651494
Nuclear repulsion energy	135.921578

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2713	2595	36.42
2	A₁	2699	2581	10.71
3	A₁	2021	1933	15.93
4	A₁	1171	1120	4.00
5	A₁	1024	979	0.25
6	A₁	822	786	2.33
7	A₁	724	693	0.60
8	A₂	1491	1426	0.00
9	A₂	863	826	0.00
10	B₁	1980	1894	0.00
11	B₁	1027	982	0.00
12	B₁	777	744	0.00
13	B₁	612	585	0.00
14	B₂	2687	2570	0.00
15	B₂	1718	1643	0.00
16	B₂	817	782	0.00
17	B₂	736	704	0.00
18	B₂	497	476	0.00
19	E	2695	2578	111.43
19	E	2695	2578	111.43
20	E	1981	1895	23.56
20	E	1981	1895	23.56
21	E	1580	1511	84.03
21	E	1580	1511	84.03
22	E	1082	1035	2.35
22	E	1082	1035	2.35
23	E	956	915	3.71
23	E	956	915	3.71
24	E	918	878	30.71
24	E	918	878	30.71
25	E	818	782	0.16
25	E	818	782	0.16
26	E	649	621	14.03
26	E	649	621	14.03
27	E	597	571	1.65
27	E	597	571	1.65

Unscaled Zero Point Vibrational Energy (zpe) 23463.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 22442.6 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/6-311G**

A	B	C
0.23526	0.23526	0.16483

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.981
H2	0.000	0.000	2.162
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	2.443	-0.004
H8	2.443	0.000	-0.004
H9	0.000	-2.443	-0.004
H10	-2.443	0.000	-0.004
H11	0.957	0.957	-1.043
H12	0.957	-0.957	-1.043
H13	-0.957	-0.957	-1.043
H14	-0.957	0.957	-1.043

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1810	1.6954	1.6954	1.6954	1.6954	2.6345	2.6345	2.6345	2.6345	2.4350	2.4350	2.4350	2.4350
H2	1.1810		2.6319	2.6319	2.6319	2.6319	3.2653	3.2653	3.2653	3.2653	3.4794	3.4794	3.4794	3.4794
B3	1.6954	2.6319		1.7934	2.5363	1.7934	1.1837	2.7565	3.7143	2.7565	1.3495	2.5836	2.5836	1.3495
B4	1.6954	2.6319	1.7934		1.7934	2.5363	2.7565	1.1837	2.7565	3.7143	1.3495	1.3495	2.5836	2.5836
B5	1.6954	2.6319	2.5363	1.7934		1.7934	3.7143	2.7565	1.1837	2.7565	2.5836	1.3495	1.3495	2.5836
B6	1.6954	2.6319	1.7934	2.5363	1.7934		2.7565	3.7143	2.7565	1.1837	2.5836	2.5836	1.3495	1.3495
H7	2.6345	3.2653	1.1837	2.7565	3.7143	2.7565		3.4556	4.8869	3.4556	2.0508	3.6822	3.6822	2.0508
H8	2.6345	3.2653	2.7565	1.1837	2.7565	3.7143	3.4556		3.4556	4.8869	2.0508	2.0508	3.6822	3.6822
H9	2.6345	3.2653	3.7143	2.7565	1.1837	2.7565	4.8869	3.4556		3.4556	3.6822	2.0508	2.0508	3.6822
H10	2.6345	3.2653	2.7565	3.7143	2.7565	1.1837	3.4556	4.8869	3.4556		3.6822	3.6822	2.0508	2.0508
H11	2.4350	3.4794	1.3495	1.3495	2.5836	2.5836	2.0508	2.0508	3.6822	3.6822		1.9138	2.7065	1.9138
H12	2.4350	3.4794	2.5836	1.3495	1.3495	2.5836	3.6822	2.0508	2.0508	3.6822	1.9138		1.9138	2.7065
H13	2.4350	3.4794	2.5836	2.5836	1.3495	1.3495	3.6822	3.6822	2.0508	2.0508	2.7065	1.9138		1.9138
H14	2.4350	3.4794	1.3495	2.5836	2.5836	1.3495	2.0508	3.6822	3.6822	2.0508	1.9138	2.7065	1.9138

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.067	B1	B3	B6	58.067
B1	B3	H7	131.616	B1	B3	H11	105.647
B1	B3	H14	105.647	B1	B4	B3	58.067
B1	B4	B5	58.067	B1	B4	H11	105.647
B1	B4	H12	105.647	B1	B5	B6	58.067
B1	B5	H9	131.616	B1	B5	H12	105.647
B1	B5	H13	105.647	B1	B6	H10	131.616
B1	B6	H13	105.647	B1	B6	H14	105.647
B2	B1	B3	131.582	B2	B1	B4	131.582
B2	B1	B5	131.582	B2	B1	B6	131.582
B3	B1	B4	63.865	B3	B1	B5	96.836
B3	B1	B6	63.865	B3	B4	B5	90.000
B3	B4	H8	134.598	B3	B4	H11	48.356
B3	B4	H12	109.774	B3	B6	B5	90.000
B3	B6	H10	134.598	B3	B6	H13	109.774
B3	B6	H14	48.356	B3	H11	B4	83.288
B3	H14	B6	83.288	B4	B1	B5	63.865
B4	B1	B6	96.836	B4	B3	B6	90.000
B4	B3	H7	134.598	B4	B3	H11	48.356
B4	B3	H14	109.774	B4	B5	B6	90.000
B4	B5	H9	134.598	B4	B5	H12	48.356
B4	B5	H13	109.774	B4	H12	B5	83.288
B5	B1	B6	63.865	B5	B4	H8	134.598
B5	B4	H11	109.774	B5	B4	H12	48.356
B5	B6	H10	134.598	B5	B6	H13	48.356
B5	B6	H14	109.774	B5	H13	B6	83.288
B6	B3	H7	134.598	B6	B3	H11	109.774
B6	B3	H14	48.356	B6	B5	H9	134.598
B6	B5	H12	109.774	B6	B5	H13	48.356
H7	B3	H11	107.935	H7	B3	H14	107.935
H8	B4	H11	107.935	H8	B4	H12	107.935
H9	B5	H12	107.935	H9	B5	H13	107.935
H10	B6	H13	107.935	H10	B6	H14	107.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	B	-0.233
2	H	-0.022
3	B	-0.101
4	B	-0.101
5	B	-0.101
6	B	-0.101
7	H	0.046
8	H	0.046
9	H	0.046
10	H	0.046
11	H	0.118
12	H	0.118
13	H	0.118
14	H	0.118

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	-2.363	2.363
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.257	0.000	0.000
y	0.000	-36.257	0.000
z	0.000	0.000	-36.222

Traceless
	x	y	z
x	-0.018	0.000	0.000
y	0.000	-0.018	0.000
z	0.000	0.000	0.035

Polar
3z²-r²	0.070
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	10.518	0.000	0.000
y	0.000	10.518	0.000
z	0.000	0.000	8.987

<r²> (average value of r²) Å²

<r²>	100.266
(<r²>)^1/2	10.013

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)