CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-129.472569
Energy at 298.15K	-129.483118
HF Energy	-129.472569
Nuclear repulsion energy	136.064821

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2751	2622	28.00
2	A₁	2738	2610	14.60
3	A₁	2049	1953	20.45
4	A₁	1184	1128	6.83
5	A₁	1028	980	0.42
6	A₁	826	787	2.50
7	A₁	722	688	0.47
8	A₂	1493	1423	0.00
9	A₂	872	832	0.00
10	B₁	2008	1914	0.00
11	B₁	1035	986	0.00
12	B₁	790	753	0.00
13	B₁	630	600	0.00
14	B₂	2728	2600	0.00
15	B₂	1727	1646	0.00
16	B₂	808	770	0.00
17	B₂	733	699	0.00
18	B₂	499	476	0.00
19	E	2737	2609	98.56
19	E	2737	2609	98.56
20	E	2008	1914	23.27
20	E	2008	1914	23.27
21	E	1592	1517	75.10
21	E	1592	1517	75.10
22	E	1098	1046	1.69
22	E	1098	1046	1.69
23	E	958	913	10.08
23	E	958	913	10.08
24	E	921	878	18.71
24	E	921	878	18.71
25	E	815	777	0.17
25	E	815	777	0.17
26	E	648	617	10.60
26	E	648	617	10.60
27	E	597	569	2.55
27	E	597	569	2.55

Unscaled Zero Point Vibrational Energy (zpe) 23683.4 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 22572.7 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 PBE1PBE/6-31G**

A	B	C
0.23579	0.23579	0.16551

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.983
H2	0.000	0.000	2.169
B3	0.000	1.264	-0.143
B4	1.264	0.000	-0.143
B5	0.000	-1.264	-0.143
B6	-1.264	0.000	-0.143
H7	0.000	2.446	-0.012
H8	2.446	0.000	-0.012
H9	0.000	-2.446	-0.012
H10	-2.446	0.000	-0.012
H11	0.955	0.955	-1.043
H12	0.955	-0.955	-1.043
H13	-0.955	-0.955	-1.043
H14	-0.955	0.955	-1.043

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1867	1.6927	1.6927	1.6927	1.6927	2.6401	2.6401	2.6401	2.6401	2.4349	2.4349	2.4349	2.4349
H2	1.1867		2.6354	2.6354	2.6354	2.6354	3.2770	3.2770	3.2770	3.2770	3.4850	3.4850	3.4850	3.4850
B3	1.6927	2.6354		1.7879	2.5284	1.7879	1.1886	2.7561	3.7121	2.7561	1.3484	2.5786	2.5786	1.3484
B4	1.6927	2.6354	1.7879		1.7879	2.5284	2.7561	1.1886	2.7561	3.7121	1.3484	1.3484	2.5786	2.5786
B5	1.6927	2.6354	2.5284	1.7879		1.7879	3.7121	2.7561	1.1886	2.7561	2.5786	1.3484	1.3484	2.5786
B6	1.6927	2.6354	1.7879	2.5284	1.7879		2.7561	3.7121	2.7561	1.1886	2.5786	2.5786	1.3484	1.3484
H7	2.6401	3.2770	1.1886	2.7561	3.7121	2.7561		3.4586	4.8912	3.4586	2.0487	3.6800	3.6800	2.0487
H8	2.6401	3.2770	2.7561	1.1886	2.7561	3.7121	3.4586		3.4586	4.8912	2.0487	2.0487	3.6800	3.6800
H9	2.6401	3.2770	3.7121	2.7561	1.1886	2.7561	4.8912	3.4586		3.4586	3.6800	2.0487	2.0487	3.6800
H10	2.6401	3.2770	2.7561	3.7121	2.7561	1.1886	3.4586	4.8912	3.4586		3.6800	3.6800	2.0487	2.0487
H11	2.4349	3.4850	1.3484	1.3484	2.5786	2.5786	2.0487	2.0487	3.6800	3.6800		1.9106	2.7021	1.9106
H12	2.4349	3.4850	2.5786	1.3484	1.3484	2.5786	3.6800	2.0487	2.0487	3.6800	1.9106		1.9106	2.7021
H13	2.4349	3.4850	2.5786	2.5786	1.3484	1.3484	3.6800	3.6800	2.0487	2.0487	2.7021	1.9106		1.9106
H14	2.4349	3.4850	1.3484	2.5786	2.5786	1.3484	2.0487	3.6800	3.6800	2.0487	1.9106	2.7021	1.9106

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.123	B1	B3	B6	58.123
B1	B3	H7	131.983	B1	B3	H11	105.831
B1	B3	H14	105.831	B1	B4	B3	58.123
B1	B4	B5	58.123	B1	B4	H11	105.831
B1	B4	H12	105.831	B1	B5	B6	58.123
B1	B5	H9	131.983	B1	B5	H12	105.831
B1	B5	H13	105.831	B1	B6	H10	131.983
B1	B6	H13	105.831	B1	B6	H14	105.831
B2	B1	B3	131.682	B2	B1	B4	131.682
B2	B1	B5	131.682	B2	B1	B6	131.682
B3	B1	B4	63.755	B3	B1	B5	96.636
B3	B1	B6	63.755	B3	B4	B5	90.000
B3	B4	H8	134.651	B3	B4	H11	48.474
B3	B4	H12	109.815	B3	B6	B5	90.000
B3	B6	H10	134.651	B3	B6	H13	109.815
B3	B6	H14	48.474	B3	H11	B4	83.052
B3	H14	B6	83.052	B4	B1	B5	63.755
B4	B1	B6	96.636	B4	B3	B6	90.000
B4	B3	H7	134.651	B4	B3	H11	48.474
B4	B3	H14	109.815	B4	B5	B6	90.000
B4	B5	H9	134.651	B4	B5	H12	48.474
B4	B5	H13	109.815	B4	H12	B5	83.052
B5	B1	B6	63.755	B5	B4	H8	134.651
B5	B4	H11	109.815	B5	B4	H12	48.474
B5	B6	H10	134.651	B5	B6	H13	48.474
B5	B6	H14	109.815	B5	H13	B6	83.052
B6	B3	H7	134.651	B6	B3	H11	109.815
B6	B3	H14	48.474	B6	B5	H9	134.651
B6	B5	H12	109.815	B6	B5	H13	48.474
H7	B3	H11	107.538	H7	B3	H14	107.538
H8	B4	H11	107.538	H8	B4	H12	107.538
H9	B5	H12	107.538	H9	B5	H13	107.538
H10	B6	H13	107.538	H10	B6	H14	107.538

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	B	0.107
2	H	0.055
3	B	-0.246
4	B	-0.246
5	B	-0.246
6	B	-0.246
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.078
11	H	0.127
12	H	0.127
13	H	0.127
14	H	0.127

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	-2.290	2.290
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.572	0.000	0.000
y	0.000	-35.572	0.000
z	0.000	0.000	-35.489

Traceless
	x	y	z
x	-0.041	0.000	0.000
y	0.000	-0.041	0.000
z	0.000	0.000	0.083

Polar
3z²-r²	0.165
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	9.689	0.000	0.000
y	0.000	9.689	0.000
z	0.000	0.000	8.013

<r²> (average value of r²) Å²

<r²>	99.686
(<r²>)^1/2	9.984

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBE1PBE/6-31G**

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: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)