CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-127.910579
Energy at 298.15K	-127.920886
HF Energy	-127.910579
Nuclear repulsion energy	136.391182

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	2811	0.56
2	A₁	3164	2794	0.04
3	A₁	2257	1993	2.30
4	A₁	1306	1153	4.89
5	A₁	1134	1002	0.04
6	A₁	891	786	7.03
7	A₁	793	701	1.89
8	A₂	1426	1260	0.00
9	A₂	864	763	0.00
10	B₁	2225	1965	0.00
11	B₁	1152	1018	0.00
12	B₁	846	747	0.00
13	B₁	693	612	0.00
14	B₂	3154	2786	0.00
15	B₂	1768	1562	0.00
16	B₂	879	777	0.00
17	B₂	763	673	0.00
18	B₂	475	419	0.00
19	E	3159	2790	4.56
19	E	3159	2790	4.56
20	E	2231	1970	0.71
20	E	2231	1970	0.71
21	E	1598	1411	111.38
21	E	1598	1411	111.38
22	E	1205	1065	6.53
22	E	1205	1065	6.53
23	E	1065	941	0.01
23	E	1065	941	0.01
24	E	1008	890	52.05
24	E	1008	890	52.05
25	E	891	787	0.88
25	E	891	787	0.88
26	E	663	586	18.63
26	E	663	586	18.63
27	E	634	560	21.60
27	E	634	560	21.60

Unscaled Zero Point Vibrational Energy (zpe) 25940.4 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 22908.0 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/STO-3G

A	B	C
0.23728	0.23728	0.16507

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.964
H2	0.000	0.000	2.117
B3	0.000	1.271	-0.142
B4	1.271	0.000	-0.142
B5	0.000	-1.271	-0.142
B6	-1.271	0.000	-0.142
H7	0.000	2.419	0.024
H8	2.419	0.000	0.024
H9	0.000	-2.419	0.024
H10	-2.419	0.000	0.024
H11	0.959	0.959	-1.050
H12	0.959	-0.959	-1.050
H13	-0.959	-0.959	-1.050
H14	-0.959	0.959	-1.050

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1539	1.6840	1.6840	1.6840	1.6840	2.5951	2.5951	2.5951	2.5951	2.4283	2.4283	2.4283	2.4283
H2	1.1539		2.5919	2.5919	2.5919	2.5919	3.1990	3.1990	3.1990	3.1990	3.4461	3.4461	3.4461	3.4461
B3	1.6840	2.5919		1.7970	2.5414	1.7970	1.1605	2.7377	3.6937	2.7377	1.3577	2.5923	2.5923	1.3577
B4	1.6840	2.5919	1.7970		1.7970	2.5414	2.7377	1.1605	2.7377	3.6937	1.3577	1.3577	2.5923	2.5923
B5	1.6840	2.5919	2.5414	1.7970		1.7970	3.6937	2.7377	1.1605	2.7377	2.5923	1.3577	1.3577	2.5923
B6	1.6840	2.5919	1.7970	2.5414	1.7970		2.7377	3.6937	2.7377	1.1605	2.5923	2.5923	1.3577	1.3577
H7	2.5951	3.1990	1.1605	2.7377	3.6937	2.7377		3.4213	4.8385	3.4213	2.0510	3.6730	3.6730	2.0510
H8	2.5951	3.1990	2.7377	1.1605	2.7377	3.6937	3.4213		3.4213	4.8385	2.0510	2.0510	3.6730	3.6730
H9	2.5951	3.1990	3.6937	2.7377	1.1605	2.7377	4.8385	3.4213		3.4213	3.6730	2.0510	2.0510	3.6730
H10	2.5951	3.1990	2.7377	3.6937	2.7377	1.1605	3.4213	4.8385	3.4213		3.6730	3.6730	2.0510	2.0510
H11	2.4283	3.4461	1.3577	1.3577	2.5923	2.5923	2.0510	2.0510	3.6730	3.6730		1.9189	2.7137	1.9189
H12	2.4283	3.4461	2.5923	1.3577	1.3577	2.5923	3.6730	2.0510	2.0510	3.6730	1.9189		1.9189	2.7137
H13	2.4283	3.4461	2.5923	2.5923	1.3577	1.3577	3.6730	3.6730	2.0510	2.0510	2.7137	1.9189		1.9189
H14	2.4283	3.4461	1.3577	2.5923	2.5923	1.3577	2.0510	3.6730	3.6730	2.0510	1.9189	2.7137	1.9189

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.754	B1	B3	B6	57.754
B1	B3	H7	130.765	B1	B3	H11	105.441
B1	B3	H14	105.441	B1	B4	B3	57.754
B1	B4	B5	57.754	B1	B4	H11	105.441
B1	B4	H12	105.441	B1	B5	B6	57.754
B1	B5	H9	130.765	B1	B5	H12	105.441
B1	B5	H13	105.441	B1	B6	H10	130.765
B1	B6	H13	105.441	B1	B6	H14	105.441
B2	B1	B3	131.012	B2	B1	B4	131.012
B2	B1	B5	131.012	B2	B1	B6	131.012
B3	B1	B4	64.493	B3	B1	B5	97.975
B3	B1	B6	64.493	B3	B4	B5	90.000
B3	B4	H8	134.414	B3	B4	H11	48.562
B3	B4	H12	109.731	B3	B6	B5	90.000
B3	B6	H10	134.414	B3	B6	H13	109.731
B3	B6	H14	48.562	B3	H11	B4	82.877
B3	H14	B6	82.877	B4	B1	B5	64.493
B4	B1	B6	97.975	B4	B3	B6	90.000
B4	B3	H7	134.414	B4	B3	H11	48.562
B4	B3	H14	109.731	B4	B5	B6	90.000
B4	B5	H9	134.414	B4	B5	H12	48.562
B4	B5	H13	109.731	B4	H12	B5	82.877
B5	B1	B6	64.493	B5	B4	H8	134.414
B5	B4	H11	109.731	B5	B4	H12	48.562
B5	B6	H10	134.414	B5	B6	H13	48.562
B5	B6	H14	109.731	B5	H13	B6	82.877
B6	B3	H7	134.414	B6	B3	H11	109.731
B6	B3	H14	48.562	B6	B5	H9	134.414
B6	B5	H12	109.731	B6	B5	H13	48.562
H7	B3	H11	108.822	H7	B3	H14	108.822
H8	B4	H11	108.822	H8	B4	H12	108.822
H9	B5	H12	108.822	H9	B5	H13	108.822
H10	B6	H13	108.822	H10	B6	H14	108.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	B	-0.084
2	H	-0.019
3	B	-0.028
4	B	-0.028
5	B	-0.028
6	B	-0.028
7	H	0.007
8	H	0.007
9	H	0.007
10	H	0.007
11	H	0.047
12	H	0.047
13	H	0.047
14	H	0.047

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	-3.026	3.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.183	0.000	0.000
y	0.000	-34.183	0.000
z	0.000	0.000	-33.383

Traceless
	x	y	z
x	-0.400	0.000	0.000
y	0.000	-0.400	0.000
z	0.000	0.000	0.800

Polar
3z²-r²	1.600
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	5.317	0.000	0.000
y	0.000	5.317	0.000
z	0.000	0.000	3.882

<r²> (average value of r²) Å²

<r²>	98.194
(<r²>)^1/2	9.909

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)