CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-129.680380
Energy at 298.15K	-129.690798
HF Energy	-129.680380
Nuclear repulsion energy	135.856384

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2702	2611	14.06
2	A₁	2684	2594	38.46
3	A₁	1988	1921	20.55
4	A₁	1178	1138	3.69
5	A₁	1013	978	0.29
6	A₁	810	783	2.47
7	A₁	708	684	0.38
8	A₂	1425	1377	0.00
9	A₂	841	812	0.00
10	B₁	1944	1878	0.00
11	B₁	1031	997	0.00
12	B₁	756	731	0.00
13	B₁	624	603	0.00
14	B₂	2683	2593	0.00
15	B₂	1684	1628	0.00
16	B₂	807	780	0.00
17	B₂	711	687	0.00
18	B₂	475	459	0.00
19	E	2692	2601	118.98
19	E	2692	2601	118.98
20	E	1945	1880	28.40
20	E	1945	1880	28.40
21	E	1547	1495	86.18
21	E	1547	1495	86.18
22	E	1093	1056	3.47
22	E	1093	1056	3.47
23	E	940	908	13.48
23	E	940	908	13.48
24	E	908	877	22.53
24	E	908	877	22.53
25	E	794	767	0.11
25	E	794	767	0.11
26	E	631	610	18.67
26	E	631	610	18.67
27	E	580	560	1.37
27	E	580	560	1.37

Unscaled Zero Point Vibrational Energy (zpe) 23161.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 22381.2 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 B3LYP/6-311G*

A	B	C
0.23515	0.23515	0.16408

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.975
H2	0.000	0.000	2.157
B3	0.000	1.272	-0.143
B4	1.272	0.000	-0.143
B5	0.000	-1.272	-0.143
B6	-1.272	0.000	-0.143
H7	0.000	2.446	-0.005
H8	2.446	0.000	-0.005
H9	0.000	-2.446	-0.005
H10	-2.446	0.000	-0.005
H11	0.958	0.958	-1.039
H12	0.958	-0.958	-1.039
H13	-0.958	-0.958	-1.039
H14	-0.958	0.958	-1.039

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1820	1.6935	1.6935	1.6935	1.6935	2.6347	2.6347	2.6347	2.6347	2.4275	2.4275	2.4275	2.4275
H2	1.1820		2.6284	2.6284	2.6284	2.6284	3.2642	3.2642	3.2642	3.2642	3.4714	3.4714	3.4714	3.4714
B3	1.6935	2.6284		1.7984	2.5434	1.7984	1.1822	2.7601	3.7201	2.7601	1.3486	2.5873	2.5873	1.3486
B4	1.6935	2.6284	1.7984		1.7984	2.5434	2.7601	1.1822	2.7601	3.7201	1.3486	1.3486	2.5873	2.5873
B5	1.6935	2.6284	2.5434	1.7984		1.7984	3.7201	2.7601	1.1822	2.7601	2.5873	1.3486	1.3486	2.5873
B6	1.6935	2.6284	1.7984	2.5434	1.7984		2.7601	3.7201	2.7601	1.1822	2.5873	2.5873	1.3486	1.3486
H7	2.6347	3.2642	1.1822	2.7601	3.7201	2.7601		3.4589	4.8916	3.4589	2.0494	3.6846	3.6846	2.0494
H8	2.6347	3.2642	2.7601	1.1822	2.7601	3.7201	3.4589		3.4589	4.8916	2.0494	2.0494	3.6846	3.6846
H9	2.6347	3.2642	3.7201	2.7601	1.1822	2.7601	4.8916	3.4589		3.4589	3.6846	2.0494	2.0494	3.6846
H10	2.6347	3.2642	2.7601	3.7201	2.7601	1.1822	3.4589	4.8916	3.4589		3.6846	3.6846	2.0494	2.0494
H11	2.4275	3.4714	1.3486	1.3486	2.5873	2.5873	2.0494	2.0494	3.6846	3.6846		1.9168	2.7108	1.9168
H12	2.4275	3.4714	2.5873	1.3486	1.3486	2.5873	3.6846	2.0494	2.0494	3.6846	1.9168		1.9168	2.7108
H13	2.4275	3.4714	2.5873	2.5873	1.3486	1.3486	3.6846	3.6846	2.0494	2.0494	2.7108	1.9168		1.9168
H14	2.4275	3.4714	1.3486	2.5873	2.5873	1.3486	2.0494	3.6846	3.6846	2.0494	1.9168	2.7108	1.9168

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.927	B1	B3	B6	57.927
B1	B3	H7	131.942	B1	B3	H11	105.311
B1	B3	H14	105.311	B1	B4	B3	57.927
B1	B4	B5	57.927	B1	B4	H11	105.311
B1	B4	H12	105.311	B1	B5	B6	57.927
B1	B5	H9	131.942	B1	B5	H12	105.311
B1	B5	H13	105.311	B1	B6	H10	131.942
B1	B6	H13	105.311	B1	B6	H14	105.311
B2	B1	B3	131.328	B2	B1	B4	131.328
B2	B1	B5	131.328	B2	B1	B6	131.328
B3	B1	B4	64.145	B3	B1	B5	97.343
B3	B1	B6	64.145	B3	B4	B5	90.000
B3	B4	H8	134.607	B3	B4	H11	48.179
B3	B4	H12	109.772	B3	B6	B5	90.000
B3	B6	H10	134.607	B3	B6	H13	109.772
B3	B6	H14	48.179	B3	H11	B4	83.642
B3	H14	B6	83.642	B4	B1	B5	64.145
B4	B1	B6	97.343	B4	B3	B6	90.000
B4	B3	H7	134.607	B4	B3	H11	48.179
B4	B3	H14	109.772	B4	B5	B6	90.000
B4	B5	H9	134.607	B4	B5	H12	48.179
B4	B5	H13	109.772	B4	H12	B5	83.642
B5	B1	B6	64.145	B5	B4	H8	134.607
B5	B4	H11	109.772	B5	B4	H12	48.179
B5	B6	H10	134.607	B5	B6	H13	48.179
B5	B6	H14	109.772	B5	H13	B6	83.642
B6	B3	H7	134.607	B6	B3	H11	109.772
B6	B3	H14	48.179	B6	B5	H9	134.607
B6	B5	H12	109.772	B6	B5	H13	48.179
H7	B3	H11	107.970	H7	B3	H14	107.970
H8	B4	H11	107.970	H8	B4	H12	107.970
H9	B5	H12	107.970	H9	B5	H13	107.970
H10	B6	H13	107.970	H10	B6	H14	107.970

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	B	-0.287
2	H	0.035
3	B	-0.230
4	B	-0.230
5	B	-0.230
6	B	-0.230
7	H	0.096
8	H	0.096
9	H	0.096
10	H	0.096
11	H	0.197
12	H	0.197
13	H	0.197
14	H	0.197

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	-2.259	2.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.666	0.000	0.000
y	0.000	-36.666	0.000
z	0.000	0.000	-36.641

Traceless
	x	y	z
x	-0.013	0.000	0.000
y	0.000	-0.013	0.000
z	0.000	0.000	0.025

Polar
3z²-r²	0.051
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	10.495	0.000	0.000
y	0.000	10.495	0.000
z	0.000	0.000	8.926

<r²> (average value of r²) Å²

<r²>	100.649
(<r²>)^1/2	10.032

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYP/6-311G*

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: B3LYP/6-311G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)