CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-129.580209
Energy at 298.15K	-129.590518
HF Energy	-129.580209
Nuclear repulsion energy	135.520823

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 BLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2663	2654	18.43
2	A₁	2652	2643	29.11
3	A₁	1942	1935	18.63
4	A₁	1136	1132	2.63
5	A₁	985	982	0.12
6	A₁	789	786	1.66
7	A₁	694	692	0.36
8	A₂	1395	1390	0.00
9	A₂	832	829	0.00
10	B₁	1894	1887	0.00
11	B₁	1009	1006	0.00
12	B₁	739	736	0.00
13	B₁	613	611	0.00
14	B₂	2646	2637	0.00
15	B₂	1650	1644	0.00
16	B₂	789	787	0.00
17	B₂	692	690	0.00
18	B₂	458	456	0.00
19	E	2654	2645	109.84
19	E	2654	2645	109.84
20	E	1898	1892	22.78
20	E	1898	1892	22.78
21	E	1517	1511	67.18
21	E	1517	1511	67.18
22	E	1058	1054	2.55
22	E	1058	1054	2.55
23	E	918	915	13.77
23	E	918	915	13.77
24	E	892	888	16.99
24	E	892	888	16.99
25	E	772	770	0.00
25	E	772	770	0.00
26	E	613	611	17.87
26	E	613	611	17.87
27	E	570	568	1.14
27	E	570	568	1.14

Unscaled Zero Point Vibrational Energy (zpe) 22679.7 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 22602.6 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 BLYP/aug-cc-pVTZ

A	B	C
0.23397	0.23397	0.16318

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.977
H2	0.000	0.000	2.161
B3	0.000	1.275	-0.145
B4	1.275	0.000	-0.145
B5	0.000	-1.275	-0.145
B6	-1.275	0.000	-0.145
H7	0.000	2.451	-0.000
H8	2.451	0.000	-0.000
H9	0.000	-2.451	-0.000
H10	-2.451	0.000	-0.000
H11	0.963	0.963	-1.038
H12	0.963	-0.963	-1.038
H13	-0.963	-0.963	-1.038
H14	-0.963	0.963	-1.038

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1833	1.6985	1.6985	1.6985	1.6985	2.6387	2.6387	2.6387	2.6387	2.4326	2.4326	2.4326	2.4326
H2	1.1833		2.6344	2.6344	2.6344	2.6344	3.2675	3.2675	3.2675	3.2675	3.4766	3.4766	3.4766	3.4766
B3	1.6985	2.6344		1.8034	2.5504	1.8034	1.1845	2.7666	3.7289	2.7666	1.3503	2.5956	2.5956	1.3503
B4	1.6985	2.6344	1.8034		1.8034	2.5504	2.7666	1.1845	2.7666	3.7289	1.3503	1.3503	2.5956	2.5956
B5	1.6985	2.6344	2.5504	1.8034		1.8034	3.7289	2.7666	1.1845	2.7666	2.5956	1.3503	1.3503	2.5956
B6	1.6985	2.6344	1.8034	2.5504	1.8034		2.7666	3.7289	2.7666	1.1845	2.5956	2.5956	1.3503	1.3503
H7	2.6387	3.2675	1.1845	2.7666	3.7289	2.7666		3.4661	4.9018	3.4661	2.0536	3.6962	3.6962	2.0536
H8	2.6387	3.2675	2.7666	1.1845	2.7666	3.7289	3.4661		3.4661	4.9018	2.0536	2.0536	3.6962	3.6962
H9	2.6387	3.2675	3.7289	2.7666	1.1845	2.7666	4.9018	3.4661		3.4661	3.6962	2.0536	2.0536	3.6962
H10	2.6387	3.2675	2.7666	3.7289	2.7666	1.1845	3.4661	4.9018	3.4661		3.6962	3.6962	2.0536	2.0536
H11	2.4326	3.4766	1.3503	1.3503	2.5956	2.5956	2.0536	2.0536	3.6962	3.6962		1.9268	2.7249	1.9268
H12	2.4326	3.4766	2.5956	1.3503	1.3503	2.5956	3.6962	2.0536	2.0536	3.6962	1.9268		1.9268	2.7249
H13	2.4326	3.4766	2.5956	2.5956	1.3503	1.3503	3.6962	3.6962	2.0536	2.0536	2.7249	1.9268		1.9268
H14	2.4326	3.4766	1.3503	2.5956	2.5956	1.3503	2.0536	3.6962	3.6962	2.0536	1.9268	2.7249	1.9268

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.934	B1	B3	B6	57.934
B1	B3	H7	131.663	B1	B3	H11	105.285
B1	B3	H14	105.285	B1	B4	B3	57.934
B1	B4	B5	57.934	B1	B4	H11	105.285
B1	B4	H12	105.285	B1	B5	B6	57.934
B1	B5	H9	131.663	B1	B5	H12	105.285
B1	B5	H13	105.285	B1	B6	H10	131.663
B1	B6	H13	105.285	B1	B6	H14	105.285
B2	B1	B3	131.341	B2	B1	B4	131.341
B2	B1	B5	131.341	B2	B1	B6	131.341
B3	B1	B4	64.131	B3	B1	B5	97.318
B3	B1	B6	64.131	B3	B4	B5	90.000
B3	B4	H8	134.575	B3	B4	H11	48.105
B3	B4	H12	109.951	B3	B6	B5	90.000
B3	B6	H10	134.575	B3	B6	H13	109.951
B3	B6	H14	48.105	B3	H11	B4	83.790
B3	H14	B6	83.790	B4	B1	B5	64.131
B4	B1	B6	97.318	B4	B3	B6	90.000
B4	B3	H7	134.575	B4	B3	H11	48.105
B4	B3	H14	109.951	B4	B5	B6	90.000
B4	B5	H9	134.575	B4	B5	H12	48.105
B4	B5	H13	109.951	B4	H12	B5	83.790
B5	B1	B6	64.131	B5	B4	H8	134.575
B5	B4	H11	109.951	B5	B4	H12	48.105
B5	B6	H10	134.575	B5	B6	H13	48.105
B5	B6	H14	109.951	B5	H13	B6	83.790
B6	B3	H7	134.575	B6	B3	H11	109.951
B6	B3	H14	48.105	B6	B5	H9	134.575
B6	B5	H12	109.951	B6	B5	H13	48.105
H7	B3	H11	108.045	H7	B3	H14	108.045
H8	B4	H11	108.045	H8	B4	H12	108.045
H9	B5	H12	108.045	H9	B5	H13	108.045
H10	B6	H13	108.045	H10	B6	H14	108.045

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.488
2	H	0.063
3	B	0.319
4	B	0.319
5	B	0.319
6	B	0.319
7	H	0.007
8	H	0.007
9	H	0.007
10	H	0.007
11	H	-0.219
12	H	-0.219
13	H	-0.219
14	H	-0.219

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	-2.176	2.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.803	0.000	0.000
y	0.000	-36.803	0.000
z	0.000	0.000	-36.717

Traceless
	x	y	z
x	-0.043	0.000	0.000
y	0.000	-0.043	0.000
z	0.000	0.000	0.086

Polar
3z²-r²	0.173
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	11.158	0.000	0.000
y	0.000	11.158	0.000
z	0.000	0.000	9.579

<r²> (average value of r²) Å²

<r²>	101.115
(<r²>)^1/2	10.056

All results from a given calculation for B₅H₉ (pentaborane9)

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

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)