CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-129.525875
Energy at 298.15K	-129.536423
HF Energy	-129.525875
Nuclear repulsion energy	136.386012

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2719	2614	25.94
2	A₁	2707	2601	13.87
3	A₁	2022	1943	11.39
4	A₁	1146	1102	3.32
5	A₁	1005	966	0.21
6	A₁	819	787	1.96
7	A₁	715	687	0.39
8	A₂	1495	1437	0.00
9	A₂	870	836	0.00
10	B₁	1981	1904	0.00
11	B₁	1018	978	0.00
12	B₁	782	752	0.00
13	B₁	620	596	0.00
14	B₂	2696	2591	0.00
15	B₂	1710	1643	0.00
16	B₂	810	779	0.00
17	B₂	730	702	0.00
18	B₂	493	474	0.00
19	E	2705	2600	99.39
19	E	2705	2600	99.39
20	E	1980	1903	17.89
20	E	1980	1903	17.89
21	E	1581	1519	69.90
21	E	1581	1519	69.90
22	E	1064	1023	1.46
22	E	1064	1023	1.46
23	E	949	912	10.30
23	E	949	912	10.30
24	E	913	877	19.83
24	E	913	877	19.83
25	E	810	778	0.02
25	E	810	778	0.02
26	E	646	621	11.33
26	E	646	621	11.33
27	E	599	576	2.21
27	E	599	576	2.21

Unscaled Zero Point Vibrational Energy (zpe) 23415.0 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 22504.1 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/cc-pVTZ

A	B	C
0.23687	0.23687	0.16628

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.980
H2	0.000	0.000	2.162
B3	0.000	1.262	-0.143
B4	1.262	0.000	-0.143
B5	0.000	-1.262	-0.143
B6	-1.262	0.000	-0.143
H7	0.000	2.438	-0.010
H8	2.438	0.000	-0.010
H9	0.000	-2.438	-0.010
H10	-2.438	0.000	-0.010
H11	0.952	0.952	-1.042
H12	0.952	-0.952	-1.042
H13	-0.952	-0.952	-1.042
H14	-0.952	0.952	-1.042

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1816	1.6892	1.6892	1.6892	1.6892	2.6315	2.6315	2.6315	2.6315	2.4296	2.4296	2.4296	2.4296
H2	1.1816		2.6275	2.6275	2.6275	2.6275	3.2651	3.2651	3.2651	3.2651	3.4755	3.4755	3.4755	3.4755
B3	1.6892	2.6275		1.7845	2.5237	1.7845	1.1837	2.7485	3.7023	2.7485	1.3458	2.5720	2.5720	1.3458
B4	1.6892	2.6275	1.7845		1.7845	2.5237	2.7485	1.1837	2.7485	3.7023	1.3458	1.3458	2.5720	2.5720
B5	1.6892	2.6275	2.5237	1.7845		1.7845	3.7023	2.7485	1.1837	2.7485	2.5720	1.3458	1.3458	2.5720
B6	1.6892	2.6275	1.7845	2.5237	1.7845		2.7485	3.7023	2.7485	1.1837	2.5720	2.5720	1.3458	1.3458
H7	2.6315	3.2651	1.1837	2.7485	3.7023	2.7485		3.4480	4.8762	3.4480	2.0448	3.6692	3.6692	2.0448
H8	2.6315	3.2651	2.7485	1.1837	2.7485	3.7023	3.4480		3.4480	4.8762	2.0448	2.0448	3.6692	3.6692
H9	2.6315	3.2651	3.7023	2.7485	1.1837	2.7485	4.8762	3.4480		3.4480	3.6692	2.0448	2.0448	3.6692
H10	2.6315	3.2651	2.7485	3.7023	2.7485	1.1837	3.4480	4.8762	3.4480		3.6692	3.6692	2.0448	2.0448
H11	2.4296	3.4755	1.3458	1.3458	2.5720	2.5720	2.0448	2.0448	3.6692	3.6692		1.9036	2.6920	1.9036
H12	2.4296	3.4755	2.5720	1.3458	1.3458	2.5720	3.6692	2.0448	2.0448	3.6692	1.9036		1.9036	2.6920
H13	2.4296	3.4755	2.5720	2.5720	1.3458	1.3458	3.6692	3.6692	2.0448	2.0448	2.6920	1.9036		1.9036
H14	2.4296	3.4755	1.3458	2.5720	2.5720	1.3458	2.0448	3.6692	3.6692	2.0448	1.9036	2.6920	1.9036

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.116	B1	B3	B6	58.116
B1	B3	H7	131.880	B1	B3	H11	105.802
B1	B3	H14	105.802	B1	B4	B3	58.116
B1	B4	B5	58.116	B1	B4	H11	105.802
B1	B4	H12	105.802	B1	B5	B6	58.116
B1	B5	H9	131.880	B1	B5	H12	105.802
B1	B5	H13	105.802	B1	B6	H10	131.880
B1	B6	H13	105.802	B1	B6	H14	105.802
B2	B1	B3	131.671	B2	B1	B4	131.671
B2	B1	B5	131.671	B2	B1	B6	131.671
B3	B1	B4	63.767	B3	B1	B5	96.659
B3	B1	B6	63.767	B3	B4	B5	90.000
B3	B4	H8	134.638	B3	B4	H11	48.473
B3	B4	H12	109.705	B3	B6	B5	90.000
B3	B6	H10	134.638	B3	B6	H13	109.705
B3	B6	H14	48.473	B3	H11	B4	83.054
B3	H14	B6	83.054	B4	B1	B5	63.767
B4	B1	B6	96.659	B4	B3	B6	90.000
B4	B3	H7	134.638	B4	B3	H11	48.473
B4	B3	H14	109.705	B4	B5	B6	90.000
B4	B5	H9	134.638	B4	B5	H12	48.473
B4	B5	H13	109.705	B4	H12	B5	83.054
B5	B1	B6	63.767	B5	B4	H8	134.638
B5	B4	H11	109.705	B5	B4	H12	48.473
B5	B6	H10	134.638	B5	B6	H13	48.473
B5	B6	H14	109.705	B5	H13	B6	83.054
B6	B3	H7	134.638	B6	B3	H11	109.705
B6	B3	H14	48.473	B6	B5	H9	134.638
B6	B5	H12	109.705	B6	B5	H13	48.473
H7	B3	H11	107.698	H7	B3	H14	107.698
H8	B4	H11	107.698	H8	B4	H12	107.698
H9	B5	H12	107.698	H9	B5	H13	107.698
H10	B6	H13	107.698	H10	B6	H14	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	B	-0.173
2	H	0.005
3	B	-0.136
4	B	-0.136
5	B	-0.136
6	B	-0.136
7	H	0.038
8	H	0.038
9	H	0.038
10	H	0.038
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.141

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	-2.288	2.288
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.206	0.000	0.000
y	0.000	-36.206	0.000
z	0.000	0.000	-36.002

Traceless
	x	y	z
x	-0.102	0.000	0.000
y	0.000	-0.102	0.000
z	0.000	0.000	0.203

Polar
3z²-r²	0.407
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	10.665	0.000	0.000
y	0.000	10.665	0.000
z	0.000	0.000	9.122

<r²> (average value of r²) Å²

<r²>	99.672
(<r²>)^1/2	9.984

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)