CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-129.627483
Energy at 298.15K	-129.637886
HF Energy	-129.627483
Nuclear repulsion energy	135.701114

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2664	2623	29.42
2	A₁	2653	2612	18.19
3	A₁	1968	1938	17.16
4	A₁	1129	1112	2.59
5	A₁	989	974	0.07
6	A₁	795	783	2.32
7	A₁	700	690	0.30
8	A₂	1425	1403	0.00
9	A₂	841	828	0.00
10	B₁	1923	1893	0.00
11	B₁	1002	987	0.00
12	B₁	764	753	0.00
13	B₁	611	602	0.00
14	B₂	2643	2603	0.00
15	B₂	1661	1636	0.00
16	B₂	789	777	0.00
17	B₂	711	700	0.00
18	B₂	482	474	0.00
19	E	2652	2611	121.16
19	E	2652	2611	121.16
20	E	1925	1896	22.21
20	E	1925	1896	22.21
21	E	1529	1506	62.44
21	E	1529	1506	62.44
22	E	1051	1035	2.16
22	E	1051	1035	2.16
23	E	927	913	6.04
23	E	927	913	6.04
24	E	897	883	23.50
24	E	897	883	23.50
25	E	793	781	0.02
25	E	793	781	0.02
26	E	625	616	10.55
26	E	625	616	10.55
27	E	582	573	4.32
27	E	582	573	4.32

Unscaled Zero Point Vibrational Energy (zpe) 22857.4 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 22507.7 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 B97D3/aug-cc-pVTZ

A	B	C
0.23459	0.23459	0.16427

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.981
H2	0.000	0.000	2.166
B3	0.000	1.270	-0.144
B4	1.270	0.000	-0.144
B5	0.000	-1.270	-0.144
B6	-1.270	0.000	-0.144
H7	0.000	2.449	-0.003
H8	2.449	0.000	-0.003
H9	0.000	-2.449	-0.003
H10	-2.449	0.000	-0.003
H11	0.959	0.959	-1.045
H12	0.959	-0.959	-1.045
H13	-0.959	-0.959	-1.045
H14	-0.959	0.959	-1.045

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1853	1.6965	1.6965	1.6965	1.6965	2.6388	2.6388	2.6388	2.6388	2.4382	2.4382	2.4382	2.4382
H2	1.1853		2.6362	2.6362	2.6362	2.6362	3.2710	3.2710	3.2710	3.2710	3.4861	3.4861	3.4861	3.4861
B3	1.6965	2.6362		1.7962	2.5402	1.7962	1.1870	2.7621	3.7215	2.7621	1.3524	2.5885	2.5885	1.3524
B4	1.6965	2.6362	1.7962		1.7962	2.5402	2.7621	1.1870	2.7621	3.7215	1.3524	1.3524	2.5885	2.5885
B5	1.6965	2.6362	2.5402	1.7962		1.7962	3.7215	2.7621	1.1870	2.7621	2.5885	1.3524	1.3524	2.5885
B6	1.6965	2.6362	1.7962	2.5402	1.7962		2.7621	3.7215	2.7621	1.1870	2.5885	2.5885	1.3524	1.3524
H7	2.6388	3.2710	1.1870	2.7621	3.7215	2.7621		3.4630	4.8974	3.4630	2.0558	3.6902	3.6902	2.0558
H8	2.6388	3.2710	2.7621	1.1870	2.7621	3.7215	3.4630		3.4630	4.8974	2.0558	2.0558	3.6902	3.6902
H9	2.6388	3.2710	3.7215	2.7621	1.1870	2.7621	4.8974	3.4630		3.4630	3.6902	2.0558	2.0558	3.6902
H10	2.6388	3.2710	2.7621	3.7215	2.7621	1.1870	3.4630	4.8974	3.4630		3.6902	3.6902	2.0558	2.0558
H11	2.4382	3.4861	1.3524	1.3524	2.5885	2.5885	2.0558	2.0558	3.6902	3.6902		1.9176	2.7120	1.9176
H12	2.4382	3.4861	2.5885	1.3524	1.3524	2.5885	3.6902	2.0558	2.0558	3.6902	1.9176		1.9176	2.7120
H13	2.4382	3.4861	2.5885	2.5885	1.3524	1.3524	3.6902	3.6902	2.0558	2.0558	2.7120	1.9176		1.9176
H14	2.4382	3.4861	1.3524	2.5885	2.5885	1.3524	2.0558	3.6902	3.6902	2.0558	1.9176	2.7120	1.9176

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.037	B1	B3	B6	58.037
B1	B3	H7	131.639	B1	B3	H11	105.643
B1	B3	H14	105.643	B1	B4	B3	58.037
B1	B4	B5	58.037	B1	B4	H11	105.643
B1	B4	H12	105.643	B1	B5	B6	58.037
B1	B5	H9	131.639	B1	B5	H12	105.643
B1	B5	H13	105.643	B1	B6	H10	131.639
B1	B6	H13	105.643	B1	B6	H14	105.643
B2	B1	B3	131.527	B2	B1	B4	131.527
B2	B1	B5	131.527	B2	B1	B6	131.527
B3	B1	B4	63.926	B3	B1	B5	96.946
B3	B1	B6	63.926	B3	B4	B5	90.000
B3	B4	H8	134.594	B3	B4	H11	48.389
B3	B4	H12	109.789	B3	B6	B5	90.000
B3	B6	H10	134.594	B3	B6	H13	109.789
B3	B6	H14	48.389	B3	H11	B4	83.222
B3	H14	B6	83.222	B4	B1	B5	63.926
B4	B1	B6	96.946	B4	B3	B6	90.000
B4	B3	H7	134.594	B4	B3	H11	48.389
B4	B3	H14	109.789	B4	B5	B6	90.000
B4	B5	H9	134.594	B4	B5	H12	48.389
B4	B5	H13	109.789	B4	H12	B5	83.222
B5	B1	B6	63.926	B5	B4	H8	134.594
B5	B4	H11	109.789	B5	B4	H12	48.389
B5	B6	H10	134.594	B5	B6	H13	48.389
B5	B6	H14	109.789	B5	H13	B6	83.222
B6	B3	H7	134.594	B6	B3	H11	109.789
B6	B3	H14	48.389	B6	B5	H9	134.594
B6	B5	H12	109.789	B6	B5	H13	48.389
H7	B3	H11	107.930	H7	B3	H14	107.930
H8	B4	H11	107.930	H8	B4	H12	107.930
H9	B5	H12	107.930	H9	B5	H13	107.930
H10	B6	H13	107.930	H10	B6	H14	107.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	B	-0.614
2	H	0.113
3	B	0.219
4	B	0.219
5	B	0.219
6	B	0.219
7	H	0.057
8	H	0.057
9	H	0.057
10	H	0.057
11	H	-0.151
12	H	-0.151
13	H	-0.151
14	H	-0.151

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	-2.144	2.144
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.497	0.000	0.000
y	0.000	-36.497	0.000
z	0.000	0.000	-36.288

Traceless
	x	y	z
x	-0.105	0.000	0.000
y	0.000	-0.105	0.000
z	0.000	0.000	0.210

Polar
3z²-r²	0.419
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	11.105	0.000	0.000
y	0.000	11.105	0.000
z	0.000	0.000	9.562

<r²> (average value of r²) Å²

<r²>	100.643
(<r²>)^1/2	10.032

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B97D3/aug-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: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)