CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-129.580068
Energy at 298.15K	-129.590425
HF Energy	-129.580068
Nuclear repulsion energy	135.281462

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2688	2635	25.66
2	A₁	2676	2623	27.81
3	A₁	1990	1951	29.70
4	A₁	1164	1141	6.44
5	A₁	1009	989	0.47
6	A₁	801	785	3.25
7	A₁	706	692	0.31
8	A₂	1419	1391	0.00
9	A₂	840	823	0.00
10	B₁	1943	1905	0.00
11	B₁	1018	998	0.00
12	B₁	771	756	0.00
13	B₁	617	605	0.00
14	B₂	2668	2616	0.00
15	B₂	1675	1642	0.00
16	B₂	786	771	0.00
17	B₂	713	699	0.00
18	B₂	486	477	0.00
19	E	2677	2625	125.66
19	E	2677	2625	125.66
20	E	1945	1907	29.21
20	E	1945	1907	29.21
21	E	1538	1508	63.79
21	E	1538	1508	63.79
22	E	1080	1059	2.27
22	E	1080	1059	2.27
23	E	935	917	5.48
23	E	935	917	5.48
24	E	904	886	22.18
24	E	904	886	22.18
25	E	797	782	0.19
25	E	797	782	0.19
26	E	626	614	8.97
26	E	626	614	8.97
27	E	576	565	4.83
27	E	576	565	4.83

Unscaled Zero Point Vibrational Energy (zpe) 23062.9 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 22610.9 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 B97D3/6-31G*

A	B	C
0.23323	0.23323	0.16324

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.983
H2	0.000	0.000	2.174
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	2.458	-0.004
H8	2.458	0.000	-0.004
H9	0.000	-2.458	-0.004
H10	-2.458	0.000	-0.004
H11	0.962	0.962	-1.049
H12	0.962	-0.962	-1.049
H13	-0.962	-0.962	-1.049
H14	-0.962	0.962	-1.049

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1914	1.7003	1.7003	1.7003	1.7003	2.6490	2.6490	2.6490	2.6490	2.4450	2.4450	2.4450	2.4450
H2	1.1914		2.6447	2.6447	2.6447	2.6447	3.2846	3.2846	3.2846	3.2846	3.4983	3.4983	3.4983	3.4983
B3	1.7003	2.6447		1.8013	2.5475	1.8013	1.1927	2.7722	3.7346	2.7722	1.3572	2.5968	2.5968	1.3572
B4	1.7003	2.6447	1.8013		1.8013	2.5475	2.7722	1.1927	2.7722	3.7346	1.3572	1.3572	2.5968	2.5968
B5	1.7003	2.6447	2.5475	1.8013		1.8013	3.7346	2.7722	1.1927	2.7722	2.5968	1.3572	1.3572	2.5968
B6	1.7003	2.6447	1.8013	2.5475	1.8013		2.7722	3.7346	2.7722	1.1927	2.5968	2.5968	1.3572	1.3572
H7	2.6490	3.2846	1.1927	2.7722	3.7346	2.7722		3.4765	4.9165	3.4765	2.0628	3.7034	3.7034	2.0628
H8	2.6490	3.2846	2.7722	1.1927	2.7722	3.7346	3.4765		3.4765	4.9165	2.0628	2.0628	3.7034	3.7034
H9	2.6490	3.2846	3.7346	2.7722	1.1927	2.7722	4.9165	3.4765		3.4765	3.7034	2.0628	2.0628	3.7034
H10	2.6490	3.2846	2.7722	3.7346	2.7722	1.1927	3.4765	4.9165	3.4765		3.7034	3.7034	2.0628	2.0628
H11	2.4450	3.4983	1.3572	1.3572	2.5968	2.5968	2.0628	2.0628	3.7034	3.7034		1.9241	2.7211	1.9241
H12	2.4450	3.4983	2.5968	1.3572	1.3572	2.5968	3.7034	2.0628	2.0628	3.7034	1.9241		1.9241	2.7211
H13	2.4450	3.4983	2.5968	2.5968	1.3572	1.3572	3.7034	3.7034	2.0628	2.0628	2.7211	1.9241		1.9241
H14	2.4450	3.4983	1.3572	2.5968	2.5968	1.3572	2.0628	3.7034	3.7034	2.0628	1.9241	2.7211	1.9241

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.014	B1	B3	B6	58.014
B1	B3	H7	131.807	B1	B3	H11	105.649
B1	B3	H14	105.649	B1	B4	B3	58.014
B1	B4	B5	58.014	B1	B4	H11	105.649
B1	B4	H12	105.649	B1	B5	B6	58.014
B1	B5	H9	131.807	B1	B5	H12	105.649
B1	B5	H13	105.649	B1	B6	H10	131.807
B1	B6	H13	105.649	B1	B6	H14	105.649
B2	B1	B3	131.485	B2	B1	B4	131.485
B2	B1	B5	131.485	B2	B1	B6	131.485
B3	B1	B4	63.972	B3	B1	B5	97.030
B3	B1	B6	63.972	B3	B4	B5	90.000
B3	B4	H8	134.609	B3	B4	H11	48.423
B3	B4	H12	109.807	B3	B6	B5	90.000
B3	B6	H10	134.609	B3	B6	H13	109.807
B3	B6	H14	48.423	B3	H11	B4	83.154
B3	H14	B6	83.154	B4	B1	B5	63.972
B4	B1	B6	97.030	B4	B3	B6	90.000
B4	B3	H7	134.609	B4	B3	H11	48.423
B4	B3	H14	109.807	B4	B5	B6	90.000
B4	B5	H9	134.609	B4	B5	H12	48.423
B4	B5	H13	109.807	B4	H12	B5	83.154
B5	B1	B6	63.972	B5	B4	H8	134.609
B5	B4	H11	109.807	B5	B4	H12	48.423
B5	B6	H10	134.609	B5	B6	H13	48.423
B5	B6	H14	109.807	B5	H13	B6	83.154
B6	B3	H7	134.609	B6	B3	H11	109.807
B6	B3	H14	48.423	B6	B5	H9	134.609
B6	B5	H12	109.807	B6	B5	H13	48.423
H7	B3	H11	107.817	H7	B3	H14	107.817
H8	B4	H11	107.817	H8	B4	H12	107.817
H9	B5	H12	107.817	H9	B5	H13	107.817
H10	B6	H13	107.817	H10	B6	H14	107.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	B	0.132
2	H	0.019
3	B	-0.181
4	B	-0.181
5	B	-0.181
6	B	-0.181
7	H	0.044
8	H	0.044
9	H	0.044
10	H	0.044
11	H	0.099
12	H	0.099
13	H	0.099
14	H	0.099

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	-2.166	2.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.720	0.000	0.000
y	0.000	-35.720	0.000
z	0.000	0.000	-35.484

Traceless
	x	y	z
x	-0.118	0.000	0.000
y	0.000	-0.118	0.000
z	0.000	0.000	0.236

Polar
3z²-r²	0.473
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	9.888	0.000	0.000
y	0.000	9.888	0.000
z	0.000	0.000	8.133

<r²> (average value of r²) Å²

<r²>	100.653
(<r²>)^1/2	10.033

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)