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	-129.511590
Energy at 298.15K	-129.522105
HF Energy	-129.511590
Nuclear repulsion energy	136.116383

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	2717	2610	30.39
2	A₁	2704	2596	9.89
3	A₁	2016	1936	13.11
4	A₁	1149	1104	3.99
5	A₁	1005	965	0.26
6	A₁	817	784	2.11
7	A₁	713	685	0.54
8	A₂	1483	1425	0.00
9	A₂	862	828	0.00
10	B₁	1976	1898	0.00
11	B₁	1016	976	0.00
12	B₁	780	749	0.00
13	B₁	620	596	0.00
14	B₂	2692	2585	0.00
15	B₂	1699	1631	0.00
16	B₂	806	774	0.00
17	B₂	727	698	0.00
18	B₂	491	472	0.00
19	E	2701	2594	100.82
19	E	2701	2594	100.82
20	E	1975	1897	19.00
20	E	1975	1897	19.00
21	E	1570	1508	72.47
21	E	1570	1508	72.47
22	E	1065	1023	1.30
22	E	1065	1023	1.30
23	E	946	908	9.71
23	E	946	908	9.71
24	E	910	873	20.00
24	E	910	873	20.00
25	E	807	775	0.04
25	E	807	775	0.04
26	E	643	617	11.52
26	E	643	617	11.52
27	E	595	571	2.31
27	E	595	571	2.31

Unscaled Zero Point Vibrational Energy (zpe) 23347.3 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 22422.7 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
0.23594	0.23594	0.16555

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	0.982
H2	0.000	0.000	2.164
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	2.442	-0.010
H8	2.442	0.000	-0.010
H9	0.000	-2.442	-0.010
H10	-2.442	0.000	-0.010
H11	0.954	0.954	-1.045
H12	0.954	-0.954	-1.045
H13	-0.954	-0.954	-1.045
H14	-0.954	0.954	-1.045

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1819	1.6924	1.6924	1.6924	1.6924	2.6357	2.6357	2.6357	2.6357	2.4343	2.4343	2.4343	2.4343
H2	1.1819		2.6305	2.6305	2.6305	2.6305	3.2693	3.2693	3.2693	3.2693	3.4805	3.4805	3.4805	3.4805
B3	1.6924	2.6305		1.7888	2.5297	1.7888	1.1847	2.7534	3.7093	2.7534	1.3491	2.5777	2.5777	1.3491
B4	1.6924	2.6305	1.7888		1.7888	2.5297	2.7534	1.1847	2.7534	3.7093	1.3491	1.3491	2.5777	2.5777
B5	1.6924	2.6305	2.5297	1.7888		1.7888	3.7093	2.7534	1.1847	2.7534	2.5777	1.3491	1.3491	2.5777
B6	1.6924	2.6305	1.7888	2.5297	1.7888		2.7534	3.7093	2.7534	1.1847	2.5777	2.5777	1.3491	1.3491
H7	2.6357	3.2693	1.1847	2.7534	3.7093	2.7534		3.4536	4.8841	3.4536	2.0484	3.6757	3.6757	2.0484
H8	2.6357	3.2693	2.7534	1.1847	2.7534	3.7093	3.4536		3.4536	4.8841	2.0484	2.0484	3.6757	3.6757
H9	2.6357	3.2693	3.7093	2.7534	1.1847	2.7534	4.8841	3.4536		3.4536	3.6757	2.0484	2.0484	3.6757
H10	2.6357	3.2693	2.7534	3.7093	2.7534	1.1847	3.4536	4.8841	3.4536		3.6757	3.6757	2.0484	2.0484
H11	2.4343	3.4805	1.3491	1.3491	2.5777	2.5777	2.0484	2.0484	3.6757	3.6757		1.9072	2.6971	1.9072
H12	2.4343	3.4805	2.5777	1.3491	1.3491	2.5777	3.6757	2.0484	2.0484	3.6757	1.9072		1.9072	2.6971
H13	2.4343	3.4805	2.5777	2.5777	1.3491	1.3491	3.6757	3.6757	2.0484	2.0484	2.6971	1.9072		1.9072
H14	2.4343	3.4805	1.3491	2.5777	2.5777	1.3491	2.0484	3.6757	3.6757	2.0484	1.9072	2.6971	1.9072

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.098	B1	B3	B6	58.098
B1	B3	H7	131.927	B1	B3	H11	105.776
B1	B3	H14	105.776	B1	B4	B3	58.098
B1	B4	B5	58.098	B1	B4	H11	105.776
B1	B4	H12	105.776	B1	B5	B6	58.098
B1	B5	H9	131.927	B1	B5	H12	105.776
B1	B5	H13	105.776	B1	B6	H10	131.927
B1	B6	H13	105.776	B1	B6	H14	105.776
B2	B1	B3	131.638	B2	B1	B4	131.638
B2	B1	B5	131.638	B2	B1	B6	131.638
B3	B1	B4	63.803	B3	B1	B5	96.724
B3	B1	B6	63.803	B3	B4	B5	90.000
B3	B4	H8	134.640	B3	B4	H11	48.475
B3	B4	H12	109.673	B3	B6	B5	90.000
B3	B6	H10	134.640	B3	B6	H13	109.673
B3	B6	H14	48.475	B3	H11	B4	83.049
B3	H14	B6	83.049	B4	B1	B5	63.803
B4	B1	B6	96.724	B4	B3	B6	90.000
B4	B3	H7	134.640	B4	B3	H11	48.475
B4	B3	H14	109.673	B4	B5	B6	90.000
B4	B5	H9	134.640	B4	B5	H12	48.475
B4	B5	H13	109.673	B4	H12	B5	83.049
B5	B1	B6	63.803	B5	B4	H8	134.640
B5	B4	H11	109.673	B5	B4	H12	48.475
B5	B6	H10	134.640	B5	B6	H13	48.475
B5	B6	H14	109.673	B5	H13	B6	83.049
B6	B3	H7	134.640	B6	B3	H11	109.673
B6	B3	H14	48.475	B6	B5	H9	134.640
B6	B5	H12	109.673	B6	B5	H13	48.475
H7	B3	H11	107.711	H7	B3	H14	107.711
H8	B4	H11	107.711	H8	B4	H12	107.711
H9	B5	H12	107.711	H9	B5	H13	107.711
H10	B6	H13	107.711	H10	B6	H14	107.711

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.249
2	H	-0.026
3	B	-0.114
4	B	-0.114
5	B	-0.114
6	B	-0.114
7	H	0.048
8	H	0.048
9	H	0.048
10	H	0.048
11	H	0.135
12	H	0.135
13	H	0.135
14	H	0.135

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	-2.319	2.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.221	0.000	0.000
y	0.000	-36.221	0.000
z	0.000	0.000	-36.091

Traceless
	x	y	z
x	-0.065	0.000	0.000
y	0.000	-0.065	0.000
z	0.000	0.000	0.130

Polar
3z²-r²	0.260
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	10.572	0.000	0.000
y	0.000	10.572	0.000
z	0.000	0.000	9.009

<r²> (average value of r²) Å²

<r²>	99.998
(<r²>)^1/2	10.000

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)