CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-129.465218
Energy at 298.15K	-129.475534
HF Energy	-129.465218
Nuclear repulsion energy	135.691899

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 PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2664	2633	31.03
2	A₁	2650	2619	5.49
3	A₁	1974	1952	10.81
4	A₁	1118	1106	3.71
5	A₁	983	972	0.06
6	A₁	795	786	1.29
7	A₁	697	689	0.71
8	A₂	1398	1382	0.00
9	A₂	840	831	0.00
10	B₁	1929	1907	0.00
11	B₁	980	969	0.00
12	B₁	760	751	0.00
13	B₁	598	591	0.00
14	B₂	2636	2606	0.00
15	B₂	1609	1591	0.00
16	B₂	776	767	0.00
17	B₂	705	697	0.00
18	B₂	477	472	0.00
19	E	2646	2616	96.94
19	E	2646	2616	96.94
20	E	1933	1911	16.49
20	E	1933	1911	16.49
21	E	1483	1466	51.74
21	E	1483	1466	51.74
22	E	1027	1016	0.49
22	E	1027	1016	0.49
23	E	912	901	9.01
23	E	912	901	9.01
24	E	879	869	15.25
24	E	879	869	15.25
25	E	785	776	0.00
25	E	785	776	0.00
26	E	620	613	8.79
26	E	620	613	8.79
27	E	578	571	2.67
27	E	578	571	2.67

Unscaled Zero Point Vibrational Energy (zpe) 22657.1 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 22398.8 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 PBEPBEultrafine/TZVP

A	B	C
0.23460	0.23460	0.16468

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.984
H2	0.000	0.000	2.174
B3	0.000	1.267	-0.143
B4	1.267	0.000	-0.143
B5	0.000	-1.267	-0.143
B6	-1.267	0.000	-0.143
H7	0.000	2.452	-0.008
H8	2.452	0.000	-0.008
H9	0.000	-2.452	-0.008
H10	-2.452	0.000	-0.008
H11	0.959	0.959	-1.049
H12	0.959	-0.959	-1.049
H13	-0.959	-0.959	-1.049
H14	-0.959	0.959	-1.049

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1893	1.6963	1.6963	1.6963	1.6963	2.6448	2.6448	2.6448	2.6448	2.4441	2.4441	2.4441	2.4441
H2	1.1893		2.6409	2.6409	2.6409	2.6409	3.2817	3.2817	3.2817	3.2817	3.4962	3.4962	3.4962	3.4962
B3	1.6963	2.6409		1.7921	2.5345	1.7921	1.1921	2.7630	3.7213	2.7630	1.3545	2.5879	2.5879	1.3545
B4	1.6963	2.6409	1.7921		1.7921	2.5345	2.7630	1.1921	2.7630	3.7213	1.3545	1.3545	2.5879	2.5879
B5	1.6963	2.6409	2.5345	1.7921		1.7921	3.7213	2.7630	1.1921	2.7630	2.5879	1.3545	1.3545	2.5879
B6	1.6963	2.6409	1.7921	2.5345	1.7921		2.7630	3.7213	2.7630	1.1921	2.5879	2.5879	1.3545	1.3545
H7	2.6448	3.2817	1.1921	2.7630	3.7213	2.7630		3.4671	4.9032	3.4671	2.0568	3.6929	3.6929	2.0568
H8	2.6448	3.2817	2.7630	1.1921	2.7630	3.7213	3.4671		3.4671	4.9032	2.0568	2.0568	3.6929	3.6929
H9	2.6448	3.2817	3.7213	2.7630	1.1921	2.7630	4.9032	3.4671		3.4671	3.6929	2.0568	2.0568	3.6929
H10	2.6448	3.2817	2.7630	3.7213	2.7630	1.1921	3.4671	4.9032	3.4671		3.6929	3.6929	2.0568	2.0568
H11	2.4441	3.4962	1.3545	1.3545	2.5879	2.5879	2.0568	2.0568	3.6929	3.6929		1.9185	2.7132	1.9185
H12	2.4441	3.4962	2.5879	1.3545	1.3545	2.5879	3.6929	2.0568	2.0568	3.6929	1.9185		1.9185	2.7132
H13	2.4441	3.4962	2.5879	2.5879	1.3545	1.3545	3.6929	3.6929	2.0568	2.0568	2.7132	1.9185		1.9185
H14	2.4441	3.4962	1.3545	2.5879	2.5879	1.3545	2.0568	3.6929	3.6929	2.0568	1.9185	2.7132	1.9185

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.113	B1	B3	B6	58.113
B1	B3	H7	131.813	B1	B3	H11	105.930
B1	B3	H14	105.930	B1	B4	B3	58.113
B1	B4	B5	58.113	B1	B4	H11	105.930
B1	B4	H12	105.930	B1	B5	B6	58.113
B1	B5	H9	131.813	B1	B5	H12	105.930
B1	B5	H13	105.930	B1	B6	H10	131.813
B1	B6	H13	105.930	B1	B6	H14	105.930
B2	B1	B3	131.665	B2	B1	B4	131.665
B2	B1	B5	131.665	B2	B1	B6	131.665
B3	B1	B4	63.773	B3	B1	B5	96.670
B3	B1	B6	63.773	B3	B4	B5	90.000
B3	B4	H8	134.630	B3	B4	H11	48.581
B3	B4	H12	109.878	B3	B6	B5	90.000
B3	B6	H10	134.630	B3	B6	H13	109.878
B3	B6	H14	48.581	B3	H11	B4	82.838
B3	H14	B6	82.838	B4	B1	B5	63.773
B4	B1	B6	96.670	B4	B3	B6	90.000
B4	B3	H7	134.630	B4	B3	H11	48.581
B4	B3	H14	109.878	B4	B5	B6	90.000
B4	B5	H9	134.630	B4	B5	H12	48.581
B4	B5	H13	109.878	B4	H12	B5	82.838
B5	B1	B6	63.773	B5	B4	H8	134.630
B5	B4	H11	109.878	B5	B4	H12	48.581
B5	B6	H10	134.630	B5	B6	H13	48.581
B5	B6	H14	109.878	B5	H13	B6	82.838
B6	B3	H7	134.630	B6	B3	H11	109.878
B6	B3	H14	48.581	B6	B5	H9	134.630
B6	B5	H12	109.878	B6	B5	H13	48.581
H7	B3	H11	107.567	H7	B3	H14	107.567
H8	B4	H11	107.567	H8	B4	H12	107.567
H9	B5	H12	107.567	H9	B5	H13	107.567
H10	B6	H13	107.567	H10	B6	H14	107.567

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	B	-0.070
2	H	0.002
3	B	-0.183
4	B	-0.183
5	B	-0.183
6	B	-0.183
7	H	0.055
8	H	0.055
9	H	0.055
10	H	0.055
11	H	0.145
12	H	0.145
13	H	0.145
14	H	0.145

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	-2.272	2.272
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.457	0.000	0.000
y	0.000	-36.457	0.000
z	0.000	0.000	-36.198

Traceless
	x	y	z
x	-0.129	0.000	0.000
y	0.000	-0.129	0.000
z	0.000	0.000	0.259

Polar
3z²-r²	0.517
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	10.950	0.000	0.000
y	0.000	10.950	0.000
z	0.000	0.000	9.345

<r²> (average value of r²) Å²

<r²>	100.616
(<r²>)^1/2	10.031

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBEPBEultrafine/TZVP

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: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)