CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-129.498510
Energy at 298.15K	-129.509004
HF Energy	-129.498510
Nuclear repulsion energy	136.078487

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2707	2598	24.57
2	A₁	2693	2584	19.83
3	A₁	2020	1939	14.35
4	A₁	1161	1114	3.81
5	A₁	1011	970	0.22
6	A₁	819	785	2.40
7	A₁	712	683	0.47
8	A₂	1475	1415	0.00
9	A₂	858	823	0.00
10	B₁	1983	1903	0.00
11	B₁	1016	975	0.00
12	B₁	780	748	0.00
13	B₁	620	595	0.00
14	B₂	2684	2576	0.00
15	B₂	1696	1628	0.00
16	B₂	807	774	0.00
17	B₂	729	700	0.00
18	B₂	495	475	0.00
19	E	2693	2585	110.51
19	E	2693	2585	110.51
20	E	1981	1901	21.89
20	E	1981	1901	21.89
21	E	1566	1503	74.08
21	E	1566	1503	74.08
22	E	1077	1034	1.41
22	E	1077	1034	1.41
23	E	947	909	10.10
23	E	947	909	10.10
24	E	907	871	21.29
24	E	907	871	21.29
25	E	808	775	0.10
25	E	808	775	0.10
26	E	643	617	11.21
26	E	643	617	11.21
27	E	594	570	2.19
27	E	594	570	2.19

Unscaled Zero Point Vibrational Energy (zpe) 23348.8 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 22405.5 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/6-311G*

A	B	C
0.23588	0.23588	0.16549

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

Geometric Data calculated at HSEh1PBE/6-311G*

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	2.166
B3	0.000	1.265	-0.142
B4	1.265	0.000	-0.142
B5	0.000	-1.265	-0.142
B6	-1.265	0.000	-0.142
H7	0.000	2.444	-0.012
H8	2.444	0.000	-0.012
H9	0.000	-2.444	-0.012
H10	-2.444	0.000	-0.012
H11	0.953	0.953	-1.046
H12	0.953	-0.953	-1.046
H13	-0.953	-0.953	-1.046
H14	-0.953	0.953	-1.046

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1847	1.6916	1.6916	1.6916	1.6916	2.6381	2.6381	2.6381	2.6381	2.4350	2.4350	2.4350	2.4350
H2	1.1847		2.6318	2.6318	2.6318	2.6318	3.2736	3.2736	3.2736	3.2736	3.4839	3.4839	3.4839	3.4839
B3	1.6916	2.6318		1.7888	2.5298	1.7888	1.1863	2.7550	3.7112	2.7550	1.3506	2.5782	2.5782	1.3506
B4	1.6916	2.6318	1.7888		1.7888	2.5298	2.7550	1.1863	2.7550	3.7112	1.3506	1.3506	2.5782	2.5782
B5	1.6916	2.6318	2.5298	1.7888		1.7888	3.7112	2.7550	1.1863	2.7550	2.5782	1.3506	1.3506	2.5782
B6	1.6916	2.6318	1.7888	2.5298	1.7888		2.7550	3.7112	2.7550	1.1863	2.5782	2.5782	1.3506	1.3506
H7	2.6381	3.2736	1.1863	2.7550	3.7112	2.7550		3.4564	4.8881	3.4564	2.0498	3.6771	3.6771	2.0498
H8	2.6381	3.2736	2.7550	1.1863	2.7550	3.7112	3.4564		3.4564	4.8881	2.0498	2.0498	3.6771	3.6771
H9	2.6381	3.2736	3.7112	2.7550	1.1863	2.7550	4.8881	3.4564		3.4564	3.6771	2.0498	2.0498	3.6771
H10	2.6381	3.2736	2.7550	3.7112	2.7550	1.1863	3.4564	4.8881	3.4564		3.6771	3.6771	2.0498	2.0498
H11	2.4350	3.4839	1.3506	1.3506	2.5782	2.5782	2.0498	2.0498	3.6771	3.6771		1.9066	2.6963	1.9066
H12	2.4350	3.4839	2.5782	1.3506	1.3506	2.5782	3.6771	2.0498	2.0498	3.6771	1.9066		1.9066	2.6963
H13	2.4350	3.4839	2.5782	2.5782	1.3506	1.3506	3.6771	3.6771	2.0498	2.0498	2.6963	1.9066		1.9066
H14	2.4350	3.4839	1.3506	2.5782	2.5782	1.3506	2.0498	3.6771	3.6771	2.0498	1.9066	2.6963	1.9066

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.080	B1	B3	B6	58.080
B1	B3	H7	132.103	B1	B3	H11	105.795
B1	B3	H14	105.795	B1	B4	B3	58.080
B1	B4	B5	58.080	B1	B4	H11	105.795
B1	B4	H12	105.795	B1	B5	B6	58.080
B1	B5	H9	132.103	B1	B5	H12	105.795
B1	B5	H13	105.795	B1	B6	H10	132.103
B1	B6	H13	105.795	B1	B6	H14	105.795
B2	B1	B3	131.605	B2	B1	B4	131.605
B2	B1	B5	131.605	B2	B1	B6	131.605
B3	B1	B4	63.840	B3	B1	B5	96.790
B3	B1	B6	63.840	B3	B4	B5	90.000
B3	B4	H8	134.656	B3	B4	H11	48.529
B3	B4	H12	109.631	B3	B6	B5	90.000
B3	B6	H10	134.656	B3	B6	H13	109.631
B3	B6	H14	48.529	B3	H11	B4	82.942
B3	H14	B6	82.942	B4	B1	B5	63.840
B4	B1	B6	96.790	B4	B3	B6	90.000
B4	B3	H7	134.656	B4	B3	H11	48.529
B4	B3	H14	109.631	B4	B5	B6	90.000
B4	B5	H9	134.656	B4	B5	H12	48.529
B4	B5	H13	109.631	B4	H12	B5	82.942
B5	B1	B6	63.840	B5	B4	H8	134.656
B5	B4	H11	109.631	B5	B4	H12	48.529
B5	B6	H10	134.656	B5	B6	H13	48.529
B5	B6	H14	109.631	B5	H13	B6	82.942
B6	B3	H7	134.656	B6	B3	H11	109.631
B6	B3	H14	48.529	B6	B5	H9	134.656
B6	B5	H12	109.631	B6	B5	H13	48.529
H7	B3	H11	107.622	H7	B3	H14	107.622
H8	B4	H11	107.622	H8	B4	H12	107.622
H9	B5	H12	107.622	H9	B5	H13	107.622
H10	B6	H13	107.622	H10	B6	H14	107.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	B	-0.429
2	H	0.046
3	B	-0.246
4	B	-0.246
5	B	-0.246
6	B	-0.246
7	H	0.112
8	H	0.112
9	H	0.112
10	H	0.112
11	H	0.230
12	H	0.230
13	H	0.230
14	H	0.230

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	-2.304	2.304
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.336	0.000	0.000
y	0.000	-36.336	0.000
z	0.000	0.000	-36.205

Traceless
	x	y	z
x	-0.066	0.000	0.000
y	0.000	-0.066	0.000
z	0.000	0.000	0.132

Polar
3z²-r²	0.263
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	10.494	0.000	0.000
y	0.000	10.494	0.000
z	0.000	0.000	8.959

<r²> (average value of r²) Å²

<r²>	100.120
(<r²>)^1/2	10.006

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)