CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/TZVP

	hartrees
Energy at 0K	-129.510254
Energy at 298.15K	-129.520794
HF Energy	-129.510254
Nuclear repulsion energy	136.301538

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 PBE1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2723	2613	28.03
2	A₁	2710	2600	12.37
3	A₁	2028	1946	11.66
4	A₁	1152	1106	3.93
5	A₁	1009	968	0.13
6	A₁	819	786	1.61
7	A₁	715	686	0.64
8	A₂	1495	1434	0.00
9	A₂	870	835	0.00
10	B₁	1988	1907	0.00
11	B₁	1019	978	0.00
12	B₁	783	751	0.00
13	B₁	622	597	0.00
14	B₂	2698	2589	0.00
15	B₂	1707	1638	0.00
16	B₂	807	775	0.00
17	B₂	731	702	0.00
18	B₂	495	475	0.00
19	E	2707	2598	102.26
19	E	2707	2598	102.26
20	E	1988	1907	18.46
20	E	1988	1907	18.46
21	E	1579	1515	72.60
21	E	1579	1515	72.60
22	E	1069	1026	1.25
22	E	1069	1026	1.25
23	E	948	910	10.11
23	E	948	910	10.11
24	E	912	875	18.84
24	E	912	875	18.84
25	E	810	777	0.03
25	E	810	777	0.03
26	E	645	619	10.82
26	E	645	619	10.82
27	E	598	573	2.13
27	E	598	573	2.13

Unscaled Zero Point Vibrational Energy (zpe) 23439.0 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 22492.1 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 PBE1PBE/TZVP

A	B	C
0.23660	0.23660	0.16610

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

Geometric Data calculated at PBE1PBE/TZVP

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	2.164
B3	0.000	1.262	-0.143
B4	1.262	0.000	-0.143
B5	0.000	-1.262	-0.143
B6	-1.262	0.000	-0.143
H7	0.000	2.440	-0.010
H8	2.440	0.000	-0.010
H9	0.000	-2.440	-0.010
H10	-2.440	0.000	-0.010
H11	0.952	0.952	-1.043
H12	0.952	-0.952	-1.043
H13	-0.952	-0.952	-1.043
H14	-0.952	0.952	-1.043

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1832	1.6900	1.6900	1.6900	1.6900	2.6338	2.6338	2.6338	2.6338	2.4312	2.4312	2.4312	2.4312
H2	1.1832		2.6296	2.6296	2.6296	2.6296	3.2681	3.2681	3.2681	3.2681	3.4785	3.4785	3.4785	3.4785
B3	1.6900	2.6296		1.7852	2.5246	1.7852	1.1856	2.7507	3.7051	2.7507	1.3467	2.5735	2.5735	1.3467
B4	1.6900	2.6296	1.7852		1.7852	2.5246	2.7507	1.1856	2.7507	3.7051	1.3467	1.3467	2.5735	2.5735
B5	1.6900	2.6296	2.5246	1.7852		1.7852	3.7051	2.7507	1.1856	2.7507	2.5735	1.3467	1.3467	2.5735
B6	1.6900	2.6296	1.7852	2.5246	1.7852		2.7507	3.7051	2.7507	1.1856	2.5735	2.5735	1.3467	1.3467
H7	2.6338	3.2681	1.1856	2.7507	3.7051	2.7507		3.4512	4.8808	3.4512	2.0466	3.6724	3.6724	2.0466
H8	2.6338	3.2681	2.7507	1.1856	2.7507	3.7051	3.4512		3.4512	4.8808	2.0466	2.0466	3.6724	3.6724
H9	2.6338	3.2681	3.7051	2.7507	1.1856	2.7507	4.8808	3.4512		3.4512	3.6724	2.0466	2.0466	3.6724
H10	2.6338	3.2681	2.7507	3.7051	2.7507	1.1856	3.4512	4.8808	3.4512		3.6724	3.6724	2.0466	2.0466
H11	2.4312	3.4785	1.3467	1.3467	2.5735	2.5735	2.0466	2.0466	3.6724	3.6724		1.9050	2.6941	1.9050
H12	2.4312	3.4785	2.5735	1.3467	1.3467	2.5735	3.6724	2.0466	2.0466	3.6724	1.9050		1.9050	2.6941
H13	2.4312	3.4785	2.5735	2.5735	1.3467	1.3467	3.6724	3.6724	2.0466	2.0466	2.6941	1.9050		1.9050
H14	2.4312	3.4785	1.3467	2.5735	2.5735	1.3467	2.0466	3.6724	3.6724	2.0466	1.9050	2.6941	1.9050

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.119	B1	B3	B6	58.119
B1	B3	H7	131.883	B1	B3	H11	105.822
B1	B3	H14	105.822	B1	B4	B3	58.119
B1	B4	B5	58.119	B1	B4	H11	105.822
B1	B4	H12	105.822	B1	B5	B6	58.119
B1	B5	H9	131.883	B1	B5	H12	105.822
B1	B5	H13	105.822	B1	B6	H10	131.883
B1	B6	H13	105.822	B1	B6	H14	105.822
B2	B1	B3	131.674	B2	B1	B4	131.674
B2	B1	B5	131.674	B2	B1	B6	131.674
B3	B1	B4	63.763	B3	B1	B5	96.651
B3	B1	B6	63.763	B3	B4	B5	90.000
B3	B4	H8	134.639	B3	B4	H11	48.488
B3	B4	H12	109.721	B3	B6	B5	90.000
B3	B6	H10	134.639	B3	B6	H13	109.721
B3	B6	H14	48.488	B3	H11	B4	83.023
B3	H14	B6	83.023	B4	B1	B5	63.763
B4	B1	B6	96.651	B4	B3	B6	90.000
B4	B3	H7	134.639	B4	B3	H11	48.488
B4	B3	H14	109.721	B4	B5	B6	90.000
B4	B5	H9	134.639	B4	B5	H12	48.488
B4	B5	H13	109.721	B4	H12	B5	83.023
B5	B1	B6	63.763	B5	B4	H8	134.639
B5	B4	H11	109.721	B5	B4	H12	48.488
B5	B6	H10	134.639	B5	B6	H13	48.488
B5	B6	H14	109.721	B5	H13	B6	83.023
B6	B3	H7	134.639	B6	B3	H11	109.721
B6	B3	H14	48.488	B6	B5	H9	134.639
B6	B5	H12	109.721	B6	B5	H13	48.488
H7	B3	H11	107.674	H7	B3	H14	107.674
H8	B4	H11	107.674	H8	B4	H12	107.674
H9	B5	H12	107.674	H9	B5	H13	107.674
H10	B6	H13	107.674	H10	B6	H14	107.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	B	-0.126
2	H	0.002
3	B	-0.165
4	B	-0.165
5	B	-0.165
6	B	-0.165
7	H	0.056
8	H	0.056
9	H	0.056
10	H	0.056
11	H	0.140
12	H	0.140
13	H	0.140
14	H	0.140

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	-2.342	2.342
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.172	0.000	0.000
y	0.000	-36.172	0.000
z	0.000	0.000	-36.031

Traceless
	x	y	z
x	-0.071	0.000	0.000
y	0.000	-0.071	0.000
z	0.000	0.000	0.142

Polar
3z²-r²	0.283
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	10.528	0.000	0.000
y	0.000	10.528	0.000
z	0.000	0.000	9.014

<r²> (average value of r²) Å²

<r²>	99.764
(<r²>)^1/2	9.988

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBE1PBE/TZVP

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: PBE1PBE/TZVP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)