CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-129.498029
Energy at 298.15K	-129.508539
HF Energy	-129.498029
Nuclear repulsion energy	136.089603

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 HSEh1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2736	2620	28.79
2	A₁	2721	2606	4.63
3	A₁	2024	1939	13.71
4	A₁	1149	1100	3.96
5	A₁	1007	964	0.73
6	A₁	820	785	2.54
7	A₁	717	687	0.21
8	A₂	1494	1431	0.00
9	A₂	867	830	0.00
10	B₁	1984	1900	0.00
11	B₁	1020	977	0.00
12	B₁	784	751	0.00
13	B₁	620	594	0.00
14	B₂	2708	2593	0.00
15	B₂	1710	1638	0.00
16	B₂	808	774	0.00
17	B₂	726	695	0.00
18	B₂	491	470	0.00
19	E	2717	2602	84.65
19	E	2717	2602	84.65
20	E	1983	1899	20.32
20	E	1983	1899	20.32
21	E	1580	1513	68.72
21	E	1580	1513	68.72
22	E	1066	1021	1.18
22	E	1066	1021	1.18
23	E	949	909	10.73
23	E	949	909	10.73
24	E	912	873	19.50
24	E	912	873	19.50
25	E	809	774	0.02
25	E	809	774	0.02
26	E	646	618	10.76
26	E	646	618	10.76
27	E	596	571	2.36
27	E	596	571	2.36

Unscaled Zero Point Vibrational Energy (zpe) 23449.1 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 22457.2 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 HSEh1PBE/6-31G(2df,p)

A	B	C
0.23574	0.23574	0.16556

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.985
H2	0.000	0.000	2.166
B3	0.000	1.265	-0.143
B4	1.265	0.000	-0.143
B5	0.000	-1.265	-0.143
B6	-1.265	0.000	-0.143
H7	0.000	2.443	-0.016
H8	2.443	0.000	-0.016
H9	0.000	-2.443	-0.016
H10	-2.443	0.000	-0.016
H11	0.952	0.952	-1.044
H12	0.952	-0.952	-1.044
H13	-0.952	-0.952	-1.044
H14	-0.952	0.952	-1.044

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1819	1.6941	1.6941	1.6941	1.6941	2.6399	2.6399	2.6399	2.6399	2.4350	2.4350	2.4350	2.4350
H2	1.1819		2.6327	2.6327	2.6327	2.6327	3.2757	3.2757	3.2757	3.2757	3.4816	3.4816	3.4816	3.4816
B3	1.6941	2.6327		1.7888	2.5297	1.7888	1.1851	2.7541	3.7102	2.7541	1.3481	2.5757	2.5757	1.3481
B4	1.6941	2.6327	1.7888		1.7888	2.5297	2.7541	1.1851	2.7541	3.7102	1.3481	1.3481	2.5757	2.5757
B5	1.6941	2.6327	2.5297	1.7888		1.7888	3.7102	2.7541	1.1851	2.7541	2.5757	1.3481	1.3481	2.5757
B6	1.6941	2.6327	1.7888	2.5297	1.7888		2.7541	3.7102	2.7541	1.1851	2.5757	2.5757	1.3481	1.3481
H7	2.6399	3.2757	1.1851	2.7541	3.7102	2.7541		3.4551	4.8863	3.4551	2.0465	3.6732	3.6732	2.0465
H8	2.6399	3.2757	2.7541	1.1851	2.7541	3.7102	3.4551		3.4551	4.8863	2.0465	2.0465	3.6732	3.6732
H9	2.6399	3.2757	3.7102	2.7541	1.1851	2.7541	4.8863	3.4551		3.4551	3.6732	2.0465	2.0465	3.6732
H10	2.6399	3.2757	2.7541	3.7102	2.7541	1.1851	3.4551	4.8863	3.4551		3.6732	3.6732	2.0465	2.0465
H11	2.4350	3.4816	1.3481	1.3481	2.5757	2.5757	2.0465	2.0465	3.6732	3.6732		1.9041	2.6928	1.9041
H12	2.4350	3.4816	2.5757	1.3481	1.3481	2.5757	3.6732	2.0465	2.0465	3.6732	1.9041		1.9041	2.6928
H13	2.4350	3.4816	2.5757	2.5757	1.3481	1.3481	3.6732	3.6732	2.0465	2.0465	2.6928	1.9041		1.9041
H14	2.4350	3.4816	1.3481	2.5757	2.5757	1.3481	2.0465	3.6732	3.6732	2.0465	1.9041	2.6928	1.9041

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.134	B1	B3	B6	58.134
B1	B3	H7	132.146	B1	B3	H11	105.770
B1	B3	H14	105.770	B1	B4	B3	58.134
B1	B4	B5	58.134	B1	B4	H11	105.770
B1	B4	H12	105.770	B1	B5	B6	58.134
B1	B5	H9	132.146	B1	B5	H12	105.770
B1	B5	H13	105.770	B1	B6	H10	132.146
B1	B6	H13	105.770	B1	B6	H14	105.770
B2	B1	B3	131.703	B2	B1	B4	131.703
B2	B1	B5	131.703	B2	B1	B6	131.703
B3	B1	B4	63.731	B3	B1	B5	96.594
B3	B1	B6	63.731	B3	B4	B5	90.000
B3	B4	H8	134.671	B3	B4	H11	48.439
B3	B4	H12	109.590	B3	B6	B5	90.000
B3	B6	H10	134.671	B3	B6	H13	109.590
B3	B6	H14	48.439	B3	H11	B4	83.123
B3	H14	B6	83.123	B4	B1	B5	63.731
B4	B1	B6	96.594	B4	B3	B6	90.000
B4	B3	H7	134.671	B4	B3	H11	48.439
B4	B3	H14	109.590	B4	B5	B6	90.000
B4	B5	H9	134.671	B4	B5	H12	48.439
B4	B5	H13	109.590	B4	H12	B5	83.123
B5	B1	B6	63.731	B5	B4	H8	134.671
B5	B4	H11	109.590	B5	B4	H12	48.439
B5	B6	H10	134.671	B5	B6	H13	48.439
B5	B6	H14	109.590	B5	H13	B6	83.123
B6	B3	H7	134.671	B6	B3	H11	109.590
B6	B3	H14	48.439	B6	B5	H9	134.671
B6	B5	H12	109.590	B6	B5	H13	48.439
H7	B3	H11	107.599	H7	B3	H14	107.599
H8	B4	H11	107.599	H8	B4	H12	107.599
H9	B5	H12	107.599	H9	B5	H13	107.599
H10	B6	H13	107.599	H10	B6	H14	107.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	B	0.095
2	H	-0.000
3	B	-0.205
4	B	-0.205
5	B	-0.205
6	B	-0.205
7	H	0.030
8	H	0.030
9	H	0.030
10	H	0.030
11	H	0.151
12	H	0.151
13	H	0.151
14	H	0.151

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	-2.315	2.315
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.576	0.000	0.000
y	0.000	-35.576	0.000
z	0.000	0.000	-35.227

Traceless
	x	y	z
x	-0.174	0.000	0.000
y	0.000	-0.174	0.000
z	0.000	0.000	0.349

Polar
3z²-r²	0.697
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	9.881	0.000	0.000
y	0.000	9.881	0.000
z	0.000	0.000	8.207

<r²> (average value of r²) Å²

<r²>	99.581
(<r²>)^1/2	9.979

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)