CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-129.515617
Energy at 298.15K	-129.526163
HF Energy	-129.515617
Nuclear repulsion energy	136.376605

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2719	2615	24.86
2	A₁	2707	2602	14.67
3	A₁	2023	1945	11.69
4	A₁	1145	1101	3.04
5	A₁	1005	966	0.16
6	A₁	819	788	1.83
7	A₁	715	688	0.39
8	A₂	1498	1441	0.00
9	A₂	870	836	0.00
10	B₁	1982	1906	0.00
11	B₁	1015	976	0.00
12	B₁	782	752	0.00
13	B₁	619	595	0.00
14	B₂	2696	2592	0.00
15	B₂	1710	1645	0.00
16	B₂	809	778	0.00
17	B₂	730	702	0.00
18	B₂	493	474	0.00
19	E	2705	2601	99.27
19	E	2705	2601	99.27
20	E	1982	1906	17.24
20	E	1982	1906	17.24
21	E	1581	1520	69.85
21	E	1581	1520	69.85
22	E	1063	1022	1.40
22	E	1063	1022	1.40
23	E	949	912	10.28
23	E	949	912	10.28
24	E	912	876	19.77
24	E	912	876	19.77
25	E	808	777	0.02
25	E	808	777	0.02
26	E	646	621	11.20
26	E	646	621	11.20
27	E	598	575	2.29
27	E	598	575	2.29

Unscaled Zero Point Vibrational Energy (zpe) 23412.6 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 22511.2 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/aug-cc-pVTZ

A	B	C
0.23683	0.23683	0.16630

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

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

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	2.163
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	2.439	-0.011
H8	2.439	0.000	-0.011
H9	0.000	-2.439	-0.011
H10	-2.439	0.000	-0.011
H11	0.951	0.951	-1.043
H12	0.951	-0.951	-1.043
H13	-0.951	-0.951	-1.043
H14	-0.951	0.951	-1.043

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1822	1.6895	1.6895	1.6895	1.6895	2.6326	2.6326	2.6326	2.6326	2.4301	2.4301	2.4301	2.4301
H2	1.1822		2.6285	2.6285	2.6285	2.6285	3.2670	3.2670	3.2670	3.2670	3.4767	3.4767	3.4767	3.4767
B3	1.6895	2.6285		1.7843	2.5233	1.7843	1.1843	2.7488	3.7026	2.7488	1.3459	2.5715	2.5715	1.3459
B4	1.6895	2.6285	1.7843		1.7843	2.5233	2.7488	1.1843	2.7488	3.7026	1.3459	1.3459	2.5715	2.5715
B5	1.6895	2.6285	2.5233	1.7843		1.7843	3.7026	2.7488	1.1843	2.7488	2.5715	1.3459	1.3459	2.5715
B6	1.6895	2.6285	1.7843	2.5233	1.7843		2.7488	3.7026	2.7488	1.1843	2.5715	2.5715	1.3459	1.3459
H7	2.6326	3.2670	1.1843	2.7488	3.7026	2.7488		3.4487	4.8772	3.4487	2.0449	3.6690	3.6690	2.0449
H8	2.6326	3.2670	2.7488	1.1843	2.7488	3.7026	3.4487		3.4487	4.8772	2.0449	2.0449	3.6690	3.6690
H9	2.6326	3.2670	3.7026	2.7488	1.1843	2.7488	4.8772	3.4487		3.4487	3.6690	2.0449	2.0449	3.6690
H10	2.6326	3.2670	2.7488	3.7026	2.7488	1.1843	3.4487	4.8772	3.4487		3.6690	3.6690	2.0449	2.0449
H11	2.4301	3.4767	1.3459	1.3459	2.5715	2.5715	2.0449	2.0449	3.6690	3.6690		1.9027	2.6908	1.9027
H12	2.4301	3.4767	2.5715	1.3459	1.3459	2.5715	3.6690	2.0449	2.0449	3.6690	1.9027		1.9027	2.6908
H13	2.4301	3.4767	2.5715	2.5715	1.3459	1.3459	3.6690	3.6690	2.0449	2.0449	2.6908	1.9027		1.9027
H14	2.4301	3.4767	1.3459	2.5715	2.5715	1.3459	2.0449	3.6690	3.6690	2.0449	1.9027	2.6908	1.9027

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.127	B1	B3	B6	58.127
B1	B3	H7	131.922	B1	B3	H11	105.816
B1	B3	H14	105.816	B1	B4	B3	58.127
B1	B4	B5	58.127	B1	B4	H11	105.816
B1	B4	H12	105.816	B1	B5	B6	58.127
B1	B5	H9	131.922	B1	B5	H12	105.816
B1	B5	H13	105.816	B1	B6	H10	131.922
B1	B6	H13	105.816	B1	B6	H14	105.816
B2	B1	B3	131.689	B2	B1	B4	131.689
B2	B1	B5	131.689	B2	B1	B6	131.689
B3	B1	B4	63.747	B3	B1	B5	96.622
B3	B1	B6	63.747	B3	B4	B5	90.000
B3	B4	H8	134.645	B3	B4	H11	48.480
B3	B4	H12	109.681	B3	B6	B5	90.000
B3	B6	H10	134.645	B3	B6	H13	109.681
B3	B6	H14	48.480	B3	H11	B4	83.040
B3	H14	B6	83.040	B4	B1	B5	63.747
B4	B1	B6	96.622	B4	B3	B6	90.000
B4	B3	H7	134.645	B4	B3	H11	48.480
B4	B3	H14	109.681	B4	B5	B6	90.000
B4	B5	H9	134.645	B4	B5	H12	48.480
B4	B5	H13	109.681	B4	H12	B5	83.040
B5	B1	B6	63.747	B5	B4	H8	134.645
B5	B4	H11	109.681	B5	B4	H12	48.480
B5	B6	H10	134.645	B5	B6	H13	48.480
B5	B6	H14	109.681	B5	H13	B6	83.040
B6	B3	H7	134.645	B6	B3	H11	109.681
B6	B3	H14	48.480	B6	B5	H9	134.645
B6	B5	H12	109.681	B6	B5	H13	48.480
H7	B3	H11	107.672	H7	B3	H14	107.672
H8	B4	H11	107.672	H8	B4	H12	107.672
H9	B5	H12	107.672	H9	B5	H13	107.672
H10	B6	H13	107.672	H10	B6	H14	107.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	B	-0.398
2	H	-0.020
3	B	0.283
4	B	0.283
5	B	0.283
6	B	0.283
7	H	-0.040
8	H	-0.040
9	H	-0.040
10	H	-0.040
11	H	-0.138
12	H	-0.138
13	H	-0.138
14	H	-0.138

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	-2.286	2.286
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.138	0.000	0.000
y	0.000	-36.138	0.000
z	0.000	0.000	-36.010

Traceless
	x	y	z
x	-0.064	0.000	0.000
y	0.000	-0.064	0.000
z	0.000	0.000	0.128

Polar
3z²-r²	0.256
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	10.759	0.000	0.000
y	0.000	10.759	0.000
z	0.000	0.000	9.271

<r²> (average value of r²) Å²

<r²>	99.656
(<r²>)^1/2	9.983

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBE1PBE/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)