CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-129.439344
Energy at 298.15K	-129.449623
HF Energy	-129.439344
Nuclear repulsion energy	135.446820

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2679	2652	26.90
2	A₁	2662	2634	2.11
3	A₁	1975	1954	12.76
4	A₁	1115	1103	4.10
5	A₁	981	971	0.68
6	A₁	796	788	2.07
7	A₁	699	692	0.25
8	A₂	1400	1386	0.00
9	A₂	836	827	0.00
10	B₁	1929	1909	0.00
11	B₁	981	971	0.00
12	B₁	761	753	0.00
13	B₁	595	589	0.00
14	B₂	2648	2621	0.00
15	B₂	1613	1597	0.00
16	B₂	776	768	0.00
17	B₂	699	692	0.00
18	B₂	473	468	0.00
19	E	2658	2630	76.56
19	E	2658	2630	76.56
20	E	1933	1913	17.46
20	E	1933	1913	17.46
21	E	1485	1470	48.37
21	E	1485	1470	48.37
22	E	1023	1012	0.37
22	E	1023	1012	0.37
23	E	911	902	9.30
23	E	911	902	9.30
24	E	878	869	15.75
24	E	878	869	15.75
25	E	783	775	0.00
25	E	783	775	0.00
26	E	621	614	8.70
26	E	621	614	8.70
27	E	575	569	2.67
27	E	575	569	2.67

Unscaled Zero Point Vibrational Energy (zpe) 22674.6 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 22441.1 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 PBEPBEultrafine/6-31G(2df,p)

A	B	C
0.23360	0.23360	0.16408

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

Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.989
H2	0.000	0.000	2.177
B3	0.000	1.270	-0.143
B4	1.270	0.000	-0.143
B5	0.000	-1.270	-0.143
B6	-1.270	0.000	-0.143
H7	0.000	2.455	-0.015
H8	2.455	0.000	-0.015
H9	0.000	-2.455	-0.015
H10	-2.455	0.000	-0.015
H11	0.958	0.958	-1.051
H12	0.958	-0.958	-1.051
H13	-0.958	-0.958	-1.051
H14	-0.958	0.958	-1.051

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1886	1.7011	1.7011	1.7011	1.7011	2.6528	2.6528	2.6528	2.6528	2.4483	2.4483	2.4483	2.4483
H2	1.1886		2.6451	2.6451	2.6451	2.6451	3.2920	3.2920	3.2920	3.2920	3.5008	3.5008	3.5008	3.5008
B3	1.7011	2.6451		1.7962	2.5401	1.7962	1.1922	2.7674	3.7277	2.7674	1.3562	2.5894	2.5894	1.3562
B4	1.7011	2.6451	1.7962		1.7962	2.5401	2.7674	1.1922	2.7674	3.7277	1.3562	1.3562	2.5894	2.5894
B5	1.7011	2.6451	2.5401	1.7962		1.7962	3.7277	2.7674	1.1922	2.7674	2.5894	1.3562	1.3562	2.5894
B6	1.7011	2.6451	1.7962	2.5401	1.7962		2.7674	3.7277	2.7674	1.1922	2.5894	2.5894	1.3562	1.3562
H7	2.6528	3.2920	1.1922	2.7674	3.7277	2.7674		3.4725	4.9108	3.4725	2.0572	3.6931	3.6931	2.0572
H8	2.6528	3.2920	2.7674	1.1922	2.7674	3.7277	3.4725		3.4725	4.9108	2.0572	2.0572	3.6931	3.6931
H9	2.6528	3.2920	3.7277	2.7674	1.1922	2.7674	4.9108	3.4725		3.4725	3.6931	2.0572	2.0572	3.6931
H10	2.6528	3.2920	2.7674	3.7277	2.7674	1.1922	3.4725	4.9108	3.4725		3.6931	3.6931	2.0572	2.0572
H11	2.4483	3.5008	1.3562	1.3562	2.5894	2.5894	2.0572	2.0572	3.6931	3.6931		1.9156	2.7091	1.9156
H12	2.4483	3.5008	2.5894	1.3562	1.3562	2.5894	3.6931	2.0572	2.0572	3.6931	1.9156		1.9156	2.7091
H13	2.4483	3.5008	2.5894	2.5894	1.3562	1.3562	3.6931	3.6931	2.0572	2.0572	2.7091	1.9156		1.9156
H14	2.4483	3.5008	1.3562	2.5894	2.5894	1.3562	2.0572	3.6931	3.6931	2.0572	1.9156	2.7091	1.9156

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.133	B1	B3	B6	58.133
B1	B3	H7	132.165	B1	B3	H11	105.869
B1	B3	H14	105.869	B1	B4	B3	58.133
B1	B4	B5	58.133	B1	B4	H11	105.869
B1	B4	H12	105.869	B1	B5	B6	58.133
B1	B5	H9	132.165	B1	B5	H12	105.869
B1	B5	H13	105.869	B1	B6	H10	132.165
B1	B6	H13	105.869	B1	B6	H14	105.869
B2	B1	B3	131.700	B2	B1	B4	131.700
B2	B1	B5	131.700	B2	B1	B6	131.700
B3	B1	B4	63.734	B3	B1	B5	96.600
B3	B1	B6	63.734	B3	B4	B5	90.000
B3	B4	H8	134.673	B3	B4	H11	48.531
B3	B4	H12	109.670	B3	B6	B5	90.000
B3	B6	H10	134.673	B3	B6	H13	109.670
B3	B6	H14	48.531	B3	H11	B4	82.938
B3	H14	B6	82.938	B4	B1	B5	63.734
B4	B1	B6	96.600	B4	B3	B6	90.000
B4	B3	H7	134.673	B4	B3	H11	48.531
B4	B3	H14	109.670	B4	B5	B6	90.000
B4	B5	H9	134.673	B4	B5	H12	48.531
B4	B5	H13	109.670	B4	H12	B5	82.938
B5	B1	B6	63.734	B5	B4	H8	134.673
B5	B4	H11	109.670	B5	B4	H12	48.531
B5	B6	H10	134.673	B5	B6	H13	48.531
B5	B6	H14	109.670	B5	H13	B6	82.938
B6	B3	H7	134.673	B6	B3	H11	109.670
B6	B3	H14	48.531	B6	B5	H9	134.673
B6	B5	H12	109.670	B6	B5	H13	48.531
H7	B3	H11	107.486	H7	B3	H14	107.486
H8	B4	H11	107.486	H8	B4	H12	107.486
H9	B5	H12	107.486	H9	B5	H13	107.486
H10	B6	H13	107.486	H10	B6	H14	107.486

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	B	0.129
2	H	-0.014
3	B	-0.198
4	B	-0.198
5	B	-0.198
6	B	-0.198
7	H	0.022
8	H	0.022
9	H	0.022
10	H	0.022
11	H	0.148
12	H	0.148
13	H	0.148
14	H	0.148

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	-2.268	2.268
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.624	0.000	0.000
y	0.000	-35.624	0.000
z	0.000	0.000	-35.144

Traceless
	x	y	z
x	-0.240	0.000	0.000
y	0.000	-0.240	0.000
z	0.000	0.000	0.480

Polar
3z²-r²	0.959
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	10.132	0.000	0.000
y	0.000	10.132	0.000
z	0.000	0.000	8.358

<r²> (average value of r²) Å²

<r²>	100.322
(<r²>)^1/2	10.016

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)