CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-128.831726
Energy at 298.15K	-128.842325
HF Energy	-128.831726
Nuclear repulsion energy	135.754688

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2813	2691	33.70
2	A₁	2793	2672	3.94
3	A₁	1992	1906	20.81
4	A₁	1200	1148	16.01
5	A₁	1033	988	0.04
6	A₁	812	777	3.37
7	A₁	740	708	0.39
8	A₂	1466	1403	0.00
9	A₂	859	822	0.00
10	B₁	1945	1861	0.00
11	B₁	1048	1003	0.00
12	B₁	777	743	0.00
13	B₁	631	604	0.00
14	B₂	2779	2659	0.00
15	B₂	1733	1658	0.00
16	B₂	821	786	0.00
17	B₂	746	714	0.00
18	B₂	486	465	0.00
19	E	2788	2667	71.76
19	E	2788	2667	71.76
20	E	1950	1866	20.74
20	E	1950	1866	20.74
21	E	1590	1521	81.86
21	E	1590	1521	81.86
22	E	1111	1063	4.09
22	E	1111	1063	4.09
23	E	960	918	5.48
23	E	960	918	5.48
24	E	935	895	22.37
24	E	935	895	22.37
25	E	833	797	0.19
25	E	833	797	0.19
26	E	654	625	18.27
26	E	654	625	18.27
27	E	601	575	0.45
27	E	601	575	0.45

Unscaled Zero Point Vibrational Energy (zpe) 23758.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 22729.8 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 B1B95/3-21G

A	B	C
0.23452	0.23452	0.16424

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

Geometric Data calculated at B1B95/3-21G

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	2.160
B3	0.000	1.273	-0.143
B4	1.273	0.000	-0.143
B5	0.000	-1.273	-0.143
B6	-1.273	0.000	-0.143
H7	0.000	2.445	-0.002
H8	2.445	0.000	-0.002
H9	0.000	-2.445	-0.002
H10	-2.445	0.000	-0.002
H11	0.945	0.945	-1.052
H12	0.945	-0.945	-1.052
H13	-0.945	-0.945	-1.052
H14	-0.945	0.945	-1.052

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1782	1.6980	1.6980	1.6980	1.6980	2.6352	2.6352	2.6352	2.6352	2.4332	2.4332	2.4332	2.4332
H2	1.1782		2.6306	2.6306	2.6306	2.6306	3.2633	3.2633	3.2633	3.2633	3.4784	3.4784	3.4784	3.4784
B3	1.6980	2.6306		1.8000	2.5455	1.8000	1.1806	2.7600	3.7203	2.7600	1.3517	2.5767	2.5767	1.3517
B4	1.6980	2.6306	1.8000		1.8000	2.5455	2.7600	1.1806	2.7600	3.7203	1.3517	1.3517	2.5767	2.5767
B5	1.6980	2.6306	2.5455	1.8000		1.8000	3.7203	2.7600	1.1806	2.7600	2.5767	1.3517	1.3517	2.5767
B6	1.6980	2.6306	1.8000	2.5455	1.8000		2.7600	3.7203	2.7600	1.1806	2.5767	2.5767	1.3517	1.3517
H7	2.6352	3.2633	1.1806	2.7600	3.7203	2.7600		3.4576	4.8898	3.4576	2.0602	3.6727	3.6727	2.0602
H8	2.6352	3.2633	2.7600	1.1806	2.7600	3.7203	3.4576		3.4576	4.8898	2.0602	2.0602	3.6727	3.6727
H9	2.6352	3.2633	3.7203	2.7600	1.1806	2.7600	4.8898	3.4576		3.4576	3.6727	2.0602	2.0602	3.6727
H10	2.6352	3.2633	2.7600	3.7203	2.7600	1.1806	3.4576	4.8898	3.4576		3.6727	3.6727	2.0602	2.0602
H11	2.4332	3.4784	1.3517	1.3517	2.5767	2.5767	2.0602	2.0602	3.6727	3.6727		1.8905	2.6736	1.8905
H12	2.4332	3.4784	2.5767	1.3517	1.3517	2.5767	3.6727	2.0602	2.0602	3.6727	1.8905		1.8905	2.6736
H13	2.4332	3.4784	2.5767	2.5767	1.3517	1.3517	3.6727	3.6727	2.0602	2.0602	2.6736	1.8905		1.8905
H14	2.4332	3.4784	1.3517	2.5767	2.5767	1.3517	2.0602	3.6727	3.6727	2.0602	1.8905	2.6736	1.8905

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.993	B1	B3	B6	57.993
B1	B3	H7	131.706	B1	B3	H11	105.281
B1	B3	H14	105.281	B1	B4	B3	57.993
B1	B4	B5	57.993	B1	B4	H11	105.281
B1	B4	H12	105.281	B1	B5	B6	57.993
B1	B5	H9	131.706	B1	B5	H12	105.281
B1	B5	H13	105.281	B1	B6	H10	131.706
B1	B6	H13	105.281	B1	B6	H14	105.281
B2	B1	B3	131.448	B2	B1	B4	131.448
B2	B1	B5	131.448	B2	B1	B6	131.448
B3	B1	B4	64.013	B3	B1	B5	97.104
B3	B1	B6	64.013	B3	B4	B5	90.000
B3	B4	H8	134.593	B3	B4	H11	48.256
B3	B4	H12	108.854	B3	B6	B5	90.000
B3	B6	H10	134.593	B3	B6	H13	108.854
B3	B6	H14	48.256	B3	H11	B4	83.488
B3	H14	B6	83.488	B4	B1	B5	64.013
B4	B1	B6	97.104	B4	B3	B6	90.000
B4	B3	H7	134.593	B4	B3	H11	48.256
B4	B3	H14	108.854	B4	B5	B6	90.000
B4	B5	H9	134.593	B4	B5	H12	48.256
B4	B5	H13	108.854	B4	H12	B5	83.488
B5	B1	B6	64.013	B5	B4	H8	134.593
B5	B4	H11	108.854	B5	B4	H12	48.256
B5	B6	H10	134.593	B5	B6	H13	48.256
B5	B6	H14	108.854	B5	H13	B6	83.488
B6	B3	H7	134.593	B6	B3	H11	108.854
B6	B3	H14	48.256	B6	B5	H9	134.593
B6	B5	H12	108.854	B6	B5	H13	48.256
H7	B3	H11	108.707	H7	B3	H14	108.707
H8	B4	H11	108.707	H8	B4	H12	108.707
H9	B5	H12	108.707	H9	B5	H13	108.707
H10	B6	H13	108.707	H10	B6	H14	108.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	B	-0.030
2	H	0.040
3	B	-0.235
4	B	-0.235
5	B	-0.235
6	B	-0.235
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.076
11	H	0.157
12	H	0.157
13	H	0.157
14	H	0.157

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	-2.268	2.268
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.647	0.000	0.000
y	0.000	-36.647	0.000
z	0.000	0.000	-37.007

Traceless
	x	y	z
x	0.180	0.000	0.000
y	0.000	0.180	0.000
z	0.000	0.000	-0.360

Polar
3z²-r²	-0.719
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	9.664	0.000	0.000
y	0.000	9.664	0.000
z	0.000	0.000	7.926

<r²> (average value of r²) Å²

<r²>	100.731
(<r²>)^1/2	10.036

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)