CCCBDB calculation results Page

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

Energy calculated at BLYP/Def2TZVPP

	hartrees
Energy at 0K	-129.581247
Energy at 298.15K	-129.591541
HF Energy	-129.581247
Nuclear repulsion energy	135.533163

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2664	2664	23.22
2	A₁	2653	2653	23.70
3	A₁	1944	1944	18.46
4	A₁	1138	1138	2.62
5	A₁	986	986	0.13
6	A₁	789	789	1.68
7	A₁	695	695	0.39
8	A₂	1398	1398	0.00
9	A₂	834	834	0.00
10	B₁	1896	1896	0.00
11	B₁	1011	1011	0.00
12	B₁	740	740	0.00
13	B₁	615	615	0.00
14	B₂	2645	2645	0.00
15	B₂	1654	1654	0.00
16	B₂	789	789	0.00
17	B₂	693	693	0.00
18	B₂	459	459	0.00
19	E	2653	2653	108.66
19	E	2653	2653	108.66
20	E	1900	1900	22.74
20	E	1900	1900	22.74
21	E	1520	1520	67.21
21	E	1520	1520	67.21
22	E	1059	1059	2.41
22	E	1059	1059	2.41
23	E	919	919	13.22
23	E	919	919	13.22
24	E	893	893	17.32
24	E	893	893	17.32
25	E	775	775	0.00
25	E	775	775	0.00
26	E	615	615	17.50
26	E	615	615	17.50
27	E	572	572	1.13
27	E	572	572	1.13

Unscaled Zero Point Vibrational Energy (zpe) 22708.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22708.0 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/Def2TZVPP

A	B	C
0.23401	0.23401	0.16322

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

Geometric Data calculated at BLYP/Def2TZVPP

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		1.1836	1.6984	1.6984	1.6984	1.6984	2.6388	2.6388	2.6388	2.6388	2.4323	2.4323	2.4323	2.4323
H2	1.1836		2.6347	2.6347	2.6347	2.6347	3.2678	3.2678	3.2678	3.2678	3.4765	3.4765	3.4765	3.4765
B3	1.6984	2.6347		1.8030	2.5498	1.8030	1.1849	2.7665	3.7287	2.7665	1.3499	2.5952	2.5952	1.3499
B4	1.6984	2.6347	1.8030		1.8030	2.5498	2.7665	1.1849	2.7665	3.7287	1.3499	1.3499	2.5952	2.5952
B5	1.6984	2.6347	2.5498	1.8030		1.8030	3.7287	2.7665	1.1849	2.7665	2.5952	1.3499	1.3499	2.5952
B6	1.6984	2.6347	1.8030	2.5498	1.8030		2.7665	3.7287	2.7665	1.1849	2.5952	2.5952	1.3499	1.3499
H7	2.6388	3.2678	1.1849	2.7665	3.7287	2.7665		3.4663	4.9020	3.4663	2.0535	3.6962	3.6962	2.0535
H8	2.6388	3.2678	2.7665	1.1849	2.7665	3.7287	3.4663		3.4663	4.9020	2.0535	2.0535	3.6962	3.6962
H9	2.6388	3.2678	3.7287	2.7665	1.1849	2.7665	4.9020	3.4663		3.4663	3.6962	2.0535	2.0535	3.6962
H10	2.6388	3.2678	2.7665	3.7287	2.7665	1.1849	3.4663	4.9020	3.4663		3.6962	3.6962	2.0535	2.0535
H11	2.4323	3.4765	1.3499	1.3499	2.5952	2.5952	2.0535	2.0535	3.6962	3.6962		1.9268	2.7249	1.9268
H12	2.4323	3.4765	2.5952	1.3499	1.3499	2.5952	3.6962	2.0535	2.0535	3.6962	1.9268		1.9268	2.7249
H13	2.4323	3.4765	2.5952	2.5952	1.3499	1.3499	3.6962	3.6962	2.0535	2.0535	2.7249	1.9268		1.9268
H14	2.4323	3.4765	1.3499	2.5952	2.5952	1.3499	2.0535	3.6962	3.6962	2.0535	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	57.941	B1	B3	B6	57.941
B1	B3	H7	131.645	B1	B3	H11	105.291
B1	B3	H14	105.291	B1	B4	B3	57.941
B1	B4	B5	57.941	B1	B4	H11	105.291
B1	B4	H12	105.291	B1	B5	B6	57.941
B1	B5	H9	131.645	B1	B5	H12	105.291
B1	B5	H13	105.291	B1	B6	H10	131.645
B1	B6	H13	105.291	B1	B6	H14	105.291
B2	B1	B3	131.352	B2	B1	B4	131.352
B2	B1	B5	131.352	B2	B1	B6	131.352
B3	B1	B4	64.119	B3	B1	B5	97.296
B3	B1	B6	64.119	B3	B4	B5	90.000
B3	B4	H8	134.574	B3	B4	H11	48.100
B3	B4	H12	109.966	B3	B6	B5	90.000
B3	B6	H10	134.574	B3	B6	H13	109.966
B3	B6	H14	48.100	B3	H11	B4	83.800
B3	H14	B6	83.800	B4	B1	B5	64.119
B4	B1	B6	97.296	B4	B3	B6	90.000
B4	B3	H7	134.574	B4	B3	H11	48.100
B4	B3	H14	109.966	B4	B5	B6	90.000
B4	B5	H9	134.574	B4	B5	H12	48.100
B4	B5	H13	109.966	B4	H12	B5	83.800
B5	B1	B6	64.119	B5	B4	H8	134.574
B5	B4	H11	109.966	B5	B4	H12	48.100
B5	B6	H10	134.574	B5	B6	H13	48.100
B5	B6	H14	109.966	B5	H13	B6	83.800
B6	B3	H7	134.574	B6	B3	H11	109.966
B6	B3	H14	48.100	B6	B5	H9	134.574
B6	B5	H12	109.966	B6	B5	H13	48.100
H7	B3	H11	108.040	H7	B3	H14	108.040
H8	B4	H11	108.040	H8	B4	H12	108.040
H9	B5	H12	108.040	H9	B5	H13	108.040
H10	B6	H13	108.040	H10	B6	H14	108.040

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	B	0.106
2	H	0.091
3	B	-0.193
4	B	-0.193
5	B	-0.193
6	B	-0.193
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.044
12	H	0.044
13	H	0.044
14	H	0.044

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	-2.177	2.177
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.785	0.000	0.000
y	0.000	-36.785	0.000
z	0.000	0.000	-36.695

Traceless
	x	y	z
x	-0.045	0.000	0.000
y	0.000	-0.045	0.000
z	0.000	0.000	0.090

Polar
3z²-r²	0.181
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	11.024	0.000	0.000
y	0.000	11.024	0.000
z	0.000	0.000	9.413

<r²> (average value of r²) Å²

<r²>	101.091
(<r²>)^1/2	10.054

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: BLYP/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)