CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311G*

	hartrees
Energy at 0K	-129.598886
Energy at 298.15K	-129.609227
HF Energy	-129.598886
Nuclear repulsion energy	135.357208

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 B97D3/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2648	2648	23.20
2	A₁	2634	2634	30.32
3	A₁	1964	1964	20.38
4	A₁	1143	1143	3.49
5	A₁	993	993	0.20
6	A₁	794	794	2.95
7	A₁	696	696	0.36
8	A₂	1409	1409	0.00
9	A₂	830	830	0.00
10	B₁	1923	1923	0.00
11	B₁	999	999	0.00
12	B₁	762	762	0.00
13	B₁	610	610	0.00
14	B₂	2628	2628	0.00
15	B₂	1650	1650	0.00
16	B₂	786	786	0.00
17	B₂	710	710	0.00
18	B₂	483	483	0.00
19	E	2637	2637	133.19
19	E	2637	2637	133.19
20	E	1923	1923	27.36
20	E	1923	1923	27.36
21	E	1518	1518	64.22
21	E	1518	1518	64.22
22	E	1061	1061	2.04
22	E	1061	1061	2.04
23	E	924	924	5.58
23	E	924	924	5.58
24	E	891	891	24.53
24	E	891	891	24.53
25	E	791	791	0.14
25	E	791	791	0.14
26	E	623	623	10.05
26	E	623	623	10.05
27	E	577	577	3.77
27	E	577	577	3.77

Unscaled Zero Point Vibrational Energy (zpe) 22776.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22776.1 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 B97D3/6-311G*

A	B	C
0.23345	0.23345	0.16339

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.982
H2	0.000	0.000	2.171
B3	0.000	1.274	-0.143
B4	1.274	0.000	-0.143
B5	0.000	-1.274	-0.143
B6	-1.274	0.000	-0.143
H7	0.000	2.456	-0.006
H8	2.456	0.000	-0.006
H9	0.000	-2.456	-0.006
H10	-2.456	0.000	-0.006
H11	0.959	0.959	-1.050
H12	0.959	-0.959	-1.050
H13	-0.959	-0.959	-1.050
H14	-0.959	0.959	-1.050

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1890	1.6995	1.6995	1.6995	1.6995	2.6468	2.6468	2.6468	2.6468	2.4437	2.4437	2.4437	2.4437
H2	1.1890		2.6415	2.6415	2.6415	2.6415	3.2815	3.2815	3.2815	3.2815	3.4955	3.4955	3.4955	3.4955
B3	1.6995	2.6415		1.8013	2.5474	1.8013	1.1898	2.7697	3.7318	2.7697	1.3573	2.5943	2.5943	1.3573
B4	1.6995	2.6415	1.8013		1.8013	2.5474	2.7697	1.1898	2.7697	3.7318	1.3573	1.3573	2.5943	2.5943
B5	1.6995	2.6415	2.5474	1.8013		1.8013	3.7318	2.7697	1.1898	2.7697	2.5943	1.3573	1.3573	2.5943
B6	1.6995	2.6415	1.8013	2.5474	1.8013		2.7697	3.7318	2.7697	1.1898	2.5943	2.5943	1.3573	1.3573
H7	2.6468	3.2815	1.1898	2.7697	3.7318	2.7697		3.4727	4.9111	3.4727	2.0615	3.6978	3.6978	2.0615
H8	2.6468	3.2815	2.7697	1.1898	2.7697	3.7318	3.4727		3.4727	4.9111	2.0615	2.0615	3.6978	3.6978
H9	2.6468	3.2815	3.7318	2.7697	1.1898	2.7697	4.9111	3.4727		3.4727	3.6978	2.0615	2.0615	3.6978
H10	2.6468	3.2815	2.7697	3.7318	2.7697	1.1898	3.4727	4.9111	3.4727		3.6978	3.6978	2.0615	2.0615
H11	2.4437	3.4955	1.3573	1.3573	2.5943	2.5943	2.0615	2.0615	3.6978	3.6978		1.9189	2.7137	1.9189
H12	2.4437	3.4955	2.5943	1.3573	1.3573	2.5943	3.6978	2.0615	2.0615	3.6978	1.9189		1.9189	2.7137
H13	2.4437	3.4955	2.5943	2.5943	1.3573	1.3573	3.6978	3.6978	2.0615	2.0615	2.7137	1.9189		1.9189
H14	2.4437	3.4955	1.3573	2.5943	2.5943	1.3573	2.0615	3.6978	3.6978	2.0615	1.9189	2.7137	1.9189

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.998	B1	B3	B6	57.998
B1	B3	H7	131.917	B1	B3	H11	105.604
B1	B3	H14	105.604	B1	B4	B3	57.998
B1	B4	B5	57.998	B1	B4	H11	105.604
B1	B4	H12	105.604	B1	B5	B6	57.998
B1	B5	H9	131.917	B1	B5	H12	105.604
B1	B5	H13	105.604	B1	B6	H10	131.917
B1	B6	H13	105.604	B1	B6	H14	105.604
B2	B1	B3	131.457	B2	B1	B4	131.457
B2	B1	B5	131.457	B2	B1	B6	131.457
B3	B1	B4	64.004	B3	B1	B5	97.087
B3	B1	B6	64.004	B3	B4	B5	90.000
B3	B4	H8	134.619	B3	B4	H11	48.429
B3	B4	H12	109.641	B3	B6	B5	90.000
B3	B6	H10	134.619	B3	B6	H13	109.641
B3	B6	H14	48.429	B3	H11	B4	83.142
B3	H14	B6	83.142	B4	B1	B5	64.004
B4	B1	B6	97.087	B4	B3	B6	90.000
B4	B3	H7	134.619	B4	B3	H11	48.429
B4	B3	H14	109.641	B4	B5	B6	90.000
B4	B5	H9	134.619	B4	B5	H12	48.429
B4	B5	H13	109.641	B4	H12	B5	83.142
B5	B1	B6	64.004	B5	B4	H8	134.619
B5	B4	H11	109.641	B5	B4	H12	48.429
B5	B6	H10	134.619	B5	B6	H13	48.429
B5	B6	H14	109.641	B5	H13	B6	83.142
B6	B3	H7	134.619	B6	B3	H11	109.641
B6	B3	H14	48.429	B6	B5	H9	134.619
B6	B5	H12	109.641	B6	B5	H13	48.429
H7	B3	H11	107.885	H7	B3	H14	107.885
H8	B4	H11	107.885	H8	B4	H12	107.885
H9	B5	H12	107.885	H9	B5	H13	107.885
H10	B6	H13	107.885	H10	B6	H14	107.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	B	-0.356
2	H	0.021
3	B	-0.189
4	B	-0.189
5	B	-0.189
6	B	-0.189
7	H	0.079
8	H	0.079
9	H	0.079
10	H	0.079
11	H	0.193
12	H	0.193
13	H	0.193
14	H	0.193

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	-2.182	2.182
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.575	0.000	0.000
y	0.000	-36.575	0.000
z	0.000	0.000	-36.327

Traceless
	x	y	z
x	-0.124	0.000	0.000
y	0.000	-0.124	0.000
z	0.000	0.000	0.248

Polar
3z²-r²	0.497
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	10.767	0.000	0.000
y	0.000	10.767	0.000
z	0.000	0.000	9.168

<r²> (average value of r²) Å²

<r²>	101.081
(<r²>)^1/2	10.054

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B97D3/6-311G*

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: B97D3/6-311G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)