CCCBDB calculation results Page

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

Energy calculated at B2PLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-129.537021
Energy at 298.15K	-129.547548
HF Energy	-129.329529
Nuclear repulsion energy	136.246357

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 B2PLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2743	2636	21.66
2	A₁	2730	2623	23.64
3	A₁	2010	1931	17.86
4	A₁	1173	1127	2.95
5	A₁	1016	976	0.23
6	A₁	819	787	2.06
7	A₁	719	691	0.20
8	A₂	1478	1420	0.00
9	A₂	865	831	0.00
10	B₁	1963	1886	0.00
11	B₁	1040	999	0.00
12	B₁	767	737	0.00
13	B₁	622	598	0.00
14	B₂	2722	2616	0.00
15	B₂	1716	1649	0.00
16	B₂	815	784	0.00
17	B₂	719	691	0.00
18	B₂	481	463	0.00
19	E	2730	2624	108.35
19	E	2730	2624	108.34
20	E	1966	1890	24.36
20	E	1966	1890	24.36
21	E	1580	1518	87.55
21	E	1580	1518	87.55
22	E	1090	1048	4.19
22	E	1090	1048	4.19
23	E	951	914	16.56
23	E	951	914	16.56
24	E	914	879	18.44
24	E	914	879	18.44
25	E	802	770	0.01
25	E	802	770	0.01
26	E	642	617	16.64
26	E	642	617	16.64
27	E	587	564	2.02
27	E	587	564	2.02

Unscaled Zero Point Vibrational Energy (zpe) 23460.7 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 22545.8 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 B2PLYP/aug-cc-pVTZ

A	B	C
0.23624	0.23624	0.16521

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

Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.978
H2	0.000	0.000	2.155
B3	0.000	1.268	-0.144
B4	1.268	0.000	-0.144
B5	0.000	-1.268	-0.144
B6	-1.268	0.000	-0.144
H7	0.000	2.438	-0.006
H8	2.438	0.000	-0.006
H9	0.000	-2.438	-0.006
H10	-2.438	0.000	-0.006
H11	0.951	0.951	-1.035
H12	0.951	-0.951	-1.035
H13	-0.951	-0.951	-1.035
H14	-0.951	0.951	-1.035

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1770	1.6924	1.6924	1.6924	1.6924	2.6292	2.6292	2.6292	2.6292	2.4212	2.4212	2.4212	2.4212
H2	1.1770		2.6247	2.6247	2.6247	2.6247	3.2580	3.2580	3.2580	3.2580	3.4621	3.4621	3.4621	3.4621
B3	1.6924	2.6247		1.7928	2.5355	1.7928	1.1785	2.7515	3.7084	2.7515	1.3418	2.5738	2.5738	1.3418
B4	1.6924	2.6247	1.7928		1.7928	2.5355	2.7515	1.1785	2.7515	3.7084	1.3418	1.3418	2.5738	2.5738
B5	1.6924	2.6247	2.5355	1.7928		1.7928	3.7084	2.7515	1.1785	2.7515	2.5738	1.3418	1.3418	2.5738
B6	1.6924	2.6247	1.7928	2.5355	1.7928		2.7515	3.7084	2.7515	1.1785	2.5738	2.5738	1.3418	1.3418
H7	2.6292	3.2580	1.1785	2.7515	3.7084	2.7515		3.4481	4.8763	3.4481	2.0432	3.6678	3.6678	2.0432
H8	2.6292	3.2580	2.7515	1.1785	2.7515	3.7084	3.4481		3.4481	4.8763	2.0432	2.0432	3.6678	3.6678
H9	2.6292	3.2580	3.7084	2.7515	1.1785	2.7515	4.8763	3.4481		3.4481	3.6678	2.0432	2.0432	3.6678
H10	2.6292	3.2580	2.7515	3.7084	2.7515	1.1785	3.4481	4.8763	3.4481		3.6678	3.6678	2.0432	2.0432
H11	2.4212	3.4621	1.3418	1.3418	2.5738	2.5738	2.0432	2.0432	3.6678	3.6678		1.9027	2.6909	1.9027
H12	2.4212	3.4621	2.5738	1.3418	1.3418	2.5738	3.6678	2.0432	2.0432	3.6678	1.9027		1.9027	2.6909
H13	2.4212	3.4621	2.5738	2.5738	1.3418	1.3418	3.6678	3.6678	2.0432	2.0432	2.6909	1.9027		1.9027
H14	2.4212	3.4621	1.3418	2.5738	2.5738	1.3418	2.0432	3.6678	3.6678	2.0432	1.9027	2.6909	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	58.017	B1	B3	B6	58.017
B1	B3	H7	131.818	B1	B3	H11	105.289
B1	B3	H14	105.289	B1	B4	B3	58.017
B1	B4	B5	58.017	B1	B4	H11	105.289
B1	B4	H12	105.289	B1	B5	B6	58.017
B1	B5	H9	131.818	B1	B5	H12	105.289
B1	B5	H13	105.289	B1	B6	H10	131.818
B1	B6	H13	105.289	B1	B6	H14	105.289
B2	B1	B3	131.491	B2	B1	B4	131.491
B2	B1	B5	131.491	B2	B1	B6	131.491
B3	B1	B4	63.965	B3	B1	B5	97.017
B3	B1	B6	63.965	B3	B4	B5	90.000
B3	B4	H8	134.611	B3	B4	H11	48.082
B3	B4	H12	109.550	B3	B6	B5	90.000
B3	B6	H10	134.611	B3	B6	H13	109.550
B3	B6	H14	48.082	B3	H11	B4	83.837
B3	H14	B6	83.837	B4	B1	B5	63.965
B4	B1	B6	97.017	B4	B3	B6	90.000
B4	B3	H7	134.611	B4	B3	H11	48.082
B4	B3	H14	109.550	B4	B5	B6	90.000
B4	B5	H9	134.611	B4	B5	H12	48.082
B4	B5	H13	109.550	B4	H12	B5	83.837
B5	B1	B6	63.965	B5	B4	H8	134.611
B5	B4	H11	109.550	B5	B4	H12	48.082
B5	B6	H10	134.611	B5	B6	H13	48.082
B5	B6	H14	109.550	B5	H13	B6	83.837
B6	B3	H7	134.611	B6	B3	H11	109.550
B6	B3	H14	48.082	B6	B5	H9	134.611
B6	B5	H12	109.550	B6	B5	H13	48.082
H7	B3	H11	108.156	H7	B3	H14	108.156
H8	B4	H11	108.156	H8	B4	H12	108.156
H9	B5	H12	108.156	H9	B5	H13	108.156
H10	B6	H13	108.156	H10	B6	H14	108.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	B	-0.532
2	H	-0.047
3	B	0.498
4	B	0.498
5	B	0.498
6	B	0.498
7	H	-0.091
8	H	-0.091
9	H	-0.091
10	H	-0.091
11	H	-0.262
12	H	-0.262
13	H	-0.262
14	H	-0.262

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	-2.237	2.237
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.580	0.000	0.000
y	0.000	-36.580	0.000
z	0.000	0.000	-36.564

Traceless
	x	y	z
x	-0.008	0.000	0.000
y	0.000	-0.008	0.000
z	0.000	0.000	0.016

Polar
3z²-r²	0.032
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	10.693	0.000	0.000
y	0.000	10.693	0.000
z	0.000	0.000	9.233

<r²> (average value of r²) Å²

<r²>	100.128
(<r²>)^1/2	10.006

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B2PLYP/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: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)