CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-129.579083
Energy at 298.15K	-129.589620
HF Energy	-129.579083
Nuclear repulsion energy	136.431258

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2759	2619	29.51
2	A₁	2747	2607	14.80
3	A₁	2061	1956	22.41
4	A₁	1187	1127	7.00
5	A₁	1029	977	0.45
6	A₁	827	785	2.70
7	A₁	725	688	0.25
8	A₂	1525	1448	0.00
9	A₂	877	833	0.00
10	B₁	2019	1917	0.00
11	B₁	1037	985	0.00
12	B₁	793	753	0.00
13	B₁	621	590	0.00
14	B₂	2736	2598	0.00
15	B₂	1756	1667	0.00
16	B₂	812	771	0.00
17	B₂	735	698	0.00
18	B₂	499	474	0.00
19	E	2745	2606	102.82
19	E	2745	2606	102.82
20	E	2020	1917	24.64
20	E	2020	1917	24.64
21	E	1622	1540	75.03
21	E	1622	1540	75.03
22	E	1101	1045	2.57
22	E	1101	1045	2.57
23	E	961	912	9.40
23	E	961	912	9.40
24	E	921	875	18.29
24	E	921	875	18.29
25	E	816	775	0.03
25	E	816	775	0.03
26	E	652	619	8.91
26	E	652	619	8.91
27	E	600	569	2.22
27	E	600	569	2.22

Unscaled Zero Point Vibrational Energy (zpe) 23810.5 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 22603.3 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 B1B95/6-31G*

A	B	C
0.23692	0.23692	0.16652

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

Geometric Data calculated at B1B95/6-31G*

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	2.166
B3	0.000	1.261	-0.143
B4	1.261	0.000	-0.143
B5	0.000	-1.261	-0.143
B6	-1.261	0.000	-0.143
H7	0.000	2.439	-0.014
H8	2.439	0.000	-0.014
H9	0.000	-2.439	-0.014
H10	-2.439	0.000	-0.014
H11	0.949	0.949	-1.041
H12	0.949	-0.949	-1.041
H13	-0.949	-0.949	-1.041
H14	-0.949	0.949	-1.041

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1829	1.6901	1.6901	1.6901	1.6901	2.6345	2.6345	2.6345	2.6345	2.4289	2.4289	2.4289	2.4289
H2	1.1829		2.6304	2.6304	2.6304	2.6304	3.2708	3.2708	3.2708	3.2708	3.4767	3.4767	3.4767	3.4767
B3	1.6901	2.6304		1.7829	2.5214	1.7829	1.1850	2.7483	3.7016	2.7483	1.3437	2.5678	2.5678	1.3437
B4	1.6901	2.6304	1.7829		1.7829	2.5214	2.7483	1.1850	2.7483	3.7016	1.3437	1.3437	2.5678	2.5678
B5	1.6901	2.6304	2.5214	1.7829		1.7829	3.7016	2.7483	1.1850	2.7483	2.5678	1.3437	1.3437	2.5678
B6	1.6901	2.6304	1.7829	2.5214	1.7829		2.7483	3.7016	2.7483	1.1850	2.5678	2.5678	1.3437	1.3437
H7	2.6345	3.2708	1.1850	2.7483	3.7016	2.7483		3.4488	4.8773	3.4488	2.0431	3.6655	3.6655	2.0431
H8	2.6345	3.2708	2.7483	1.1850	2.7483	3.7016	3.4488		3.4488	4.8773	2.0431	2.0431	3.6655	3.6655
H9	2.6345	3.2708	3.7016	2.7483	1.1850	2.7483	4.8773	3.4488		3.4488	3.6655	2.0431	2.0431	3.6655
H10	2.6345	3.2708	2.7483	3.7016	2.7483	1.1850	3.4488	4.8773	3.4488		3.6655	3.6655	2.0431	2.0431
H11	2.4289	3.4767	1.3437	1.3437	2.5678	2.5678	2.0431	2.0431	3.6655	3.6655		1.8989	2.6855	1.8989
H12	2.4289	3.4767	2.5678	1.3437	1.3437	2.5678	3.6655	2.0431	2.0431	3.6655	1.8989		1.8989	2.6855
H13	2.4289	3.4767	2.5678	2.5678	1.3437	1.3437	3.6655	3.6655	2.0431	2.0431	2.6855	1.8989		1.8989
H14	2.4289	3.4767	1.3437	2.5678	2.5678	1.3437	2.0431	3.6655	3.6655	2.0431	1.8989	2.6855	1.8989

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.166	B1	B3	B6	58.166
B1	B3	H7	131.998	B1	B3	H11	105.813
B1	B3	H14	105.813	B1	B4	B3	58.166
B1	B4	B5	58.166	B1	B4	H11	105.813
B1	B4	H12	105.813	B1	B5	B6	58.166
B1	B5	H9	131.998	B1	B5	H12	105.813
B1	B5	H13	105.813	B1	B6	H10	131.998
B1	B6	H13	105.813	B1	B6	H14	105.813
B2	B1	B3	131.760	B2	B1	B4	131.760
B2	B1	B5	131.760	B2	B1	B6	131.760
B3	B1	B4	63.668	B3	B1	B5	96.480
B3	B1	B6	63.668	B3	B4	B5	90.000
B3	B4	H8	134.661	B3	B4	H11	48.436
B3	B4	H12	109.625	B3	B6	B5	90.000
B3	B6	H10	134.661	B3	B6	H13	109.625
B3	B6	H14	48.436	B3	H11	B4	83.128
B3	H14	B6	83.128	B4	B1	B5	63.668
B4	B1	B6	96.480	B4	B3	B6	90.000
B4	B3	H7	134.661	B4	B3	H11	48.436
B4	B3	H14	109.625	B4	B5	B6	90.000
B4	B5	H9	134.661	B4	B5	H12	48.436
B4	B5	H13	109.625	B4	H12	B5	83.128
B5	B1	B6	63.668	B5	B4	H8	134.661
B5	B4	H11	109.625	B5	B4	H12	48.436
B5	B6	H10	134.661	B5	B6	H13	48.436
B5	B6	H14	109.625	B5	H13	B6	83.128
B6	B3	H7	134.661	B6	B3	H11	109.625
B6	B3	H14	48.436	B6	B5	H9	134.661
B6	B5	H12	109.625	B6	B5	H13	48.436
H7	B3	H11	107.636	H7	B3	H14	107.636
H8	B4	H11	107.636	H8	B4	H12	107.636
H9	B5	H12	107.636	H9	B5	H13	107.636
H10	B6	H13	107.636	H10	B6	H14	107.636

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	B	0.114
2	H	0.051
3	B	-0.239
4	B	-0.239
5	B	-0.239
6	B	-0.239
7	H	0.075
8	H	0.075
9	H	0.075
10	H	0.075
11	H	0.123
12	H	0.123
13	H	0.123
14	H	0.123

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	-2.257	2.257
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.480	0.000	0.000
y	0.000	-35.480	0.000
z	0.000	0.000	-35.362

Traceless
	x	y	z
x	-0.059	0.000	0.000
y	0.000	-0.059	0.000
z	0.000	0.000	0.118

Polar
3z²-r²	0.235
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	9.624	0.000	0.000
y	0.000	9.624	0.000
z	0.000	0.000	7.962

<r²> (average value of r²) Å²

<r²>	99.188
(<r²>)^1/2	9.959

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)