CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-128.920752
Energy at 298.15K	-128.931200
HF Energy	-128.920752
Nuclear repulsion energy	135.143046

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2791	2685	27.11
2	A₁	2778	2673	13.41
3	A₁	1955	1881	28.39
4	A₁	1213	1167	14.27
5	A₁	1027	988	0.09
6	A₁	802	772	3.24
7	A₁	730	702	0.51
8	A₂	1394	1341	0.00
9	A₂	824	793	0.00
10	B₁	1900	1827	0.00
11	B₁	1055	1015	0.00
12	B₁	754	725	0.00
13	B₁	635	611	0.00
14	B₂	2768	2663	0.00
15	B₂	1695	1630	0.00
16	B₂	813	782	0.00
17	B₂	726	698	0.00
18	B₂	461	443	0.00
19	E	2776	2671	74.49
19	E	2776	2671	74.49
20	E	1908	1835	24.20
20	E	1908	1835	24.20
21	E	1547	1488	87.76
21	E	1547	1488	87.76
22	E	1119	1076	5.36
22	E	1119	1076	5.36
23	E	955	918	4.34
23	E	955	918	4.34
24	E	929	894	26.92
24	E	929	894	26.92
25	E	810	780	0.46
25	E	810	780	0.46
26	E	633	609	28.23
26	E	633	609	28.23
27	E	577	555	0.33
27	E	577	555	0.33

Unscaled Zero Point Vibrational Energy (zpe) 23412.9 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 22523.2 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/3-21G*

A	B	C
0.23255	0.23255	0.16188

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

Geometric Data calculated at B3LYP/3-21G*

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	2.157
B3	0.000	1.283	-0.143
B4	1.283	0.000	-0.143
B5	0.000	-1.283	-0.143
B6	-1.283	0.000	-0.143
H7	0.000	2.455	0.003
H8	2.455	0.000	0.003
H9	0.000	-2.455	0.003
H10	-2.455	0.000	0.003
H11	0.955	0.955	-1.047
H12	0.955	-0.955	-1.047
H13	-0.955	-0.955	-1.047
H14	-0.955	0.955	-1.047

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1799	1.7031	1.7031	1.7031	1.7031	2.6411	2.6411	2.6411	2.6411	2.4329	2.4329	2.4329	2.4329
H2	1.1799		2.6336	2.6336	2.6336	2.6336	3.2658	3.2658	3.2658	3.2658	3.4765	3.4765	3.4765	3.4765
B3	1.7031	2.6336		1.8144	2.5659	1.8144	1.1811	2.7739	3.7408	2.7739	1.3549	2.5958	2.5958	1.3549
B4	1.7031	2.6336	1.8144		1.8144	2.5659	2.7739	1.1811	2.7739	3.7408	1.3549	1.3549	2.5958	2.5958
B5	1.7031	2.6336	2.5659	1.8144		1.8144	3.7408	2.7739	1.1811	2.7739	2.5958	1.3549	1.3549	2.5958
B6	1.7031	2.6336	1.8144	2.5659	1.8144		2.7739	3.7408	2.7739	1.1811	2.5958	2.5958	1.3549	1.3549
H7	2.6411	3.2658	1.1811	2.7739	3.7408	2.7739		3.4719	4.9100	3.4719	2.0647	3.6938	3.6938	2.0647
H8	2.6411	3.2658	2.7739	1.1811	2.7739	3.7408	3.4719		3.4719	4.9100	2.0647	2.0647	3.6938	3.6938
H9	2.6411	3.2658	3.7408	2.7739	1.1811	2.7739	4.9100	3.4719		3.4719	3.6938	2.0647	2.0647	3.6938
H10	2.6411	3.2658	2.7739	3.7408	2.7739	1.1811	3.4719	4.9100	3.4719		3.6938	3.6938	2.0647	2.0647
H11	2.4329	3.4765	1.3549	1.3549	2.5958	2.5958	2.0647	2.0647	3.6938	3.6938		1.9106	2.7020	1.9106
H12	2.4329	3.4765	2.5958	1.3549	1.3549	2.5958	3.6938	2.0647	2.0647	3.6938	1.9106		1.9106	2.7020
H13	2.4329	3.4765	2.5958	2.5958	1.3549	1.3549	3.6938	3.6938	2.0647	2.0647	2.7020	1.9106		1.9106
H14	2.4329	3.4765	1.3549	2.5958	2.5958	1.3549	2.0647	3.6938	3.6938	2.0647	1.9106	2.7020	1.9106

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.814	B1	B3	B6	57.814
B1	B3	H7	131.766	B1	B3	H11	104.848
B1	B3	H14	104.848	B1	B4	B3	57.814
B1	B4	B5	57.814	B1	B4	H11	104.848
B1	B4	H12	104.848	B1	B5	B6	57.814
B1	B5	H9	131.766	B1	B5	H12	104.848
B1	B5	H13	104.848	B1	B6	H10	131.766
B1	B6	H13	104.848	B1	B6	H14	104.848
B2	B1	B3	131.122	B2	B1	B4	131.122
B2	B1	B5	131.122	B2	B1	B6	131.122
B3	B1	B4	64.373	B3	B1	B5	97.757
B3	B1	B6	64.373	B3	B4	B5	90.000
B3	B4	H8	134.561	B3	B4	H11	47.968
B3	B4	H12	109.121	B3	B6	B5	90.000
B3	B6	H10	134.561	B3	B6	H13	109.121
B3	B6	H14	47.968	B3	H11	B4	84.065
B3	H14	B6	84.065	B4	B1	B5	64.373
B4	B1	B6	97.757	B4	B3	B6	90.000
B4	B3	H7	134.561	B4	B3	H11	47.968
B4	B3	H14	109.121	B4	B5	B6	90.000
B4	B5	H9	134.561	B4	B5	H12	47.968
B4	B5	H13	109.121	B4	H12	B5	84.065
B5	B1	B6	64.373	B5	B4	H8	134.561
B5	B4	H11	109.121	B5	B4	H12	47.968
B5	B6	H10	134.561	B5	B6	H13	47.968
B5	B6	H14	109.121	B5	H13	B6	84.065
B6	B3	H7	134.561	B6	B3	H11	109.121
B6	B3	H14	47.968	B6	B5	H9	134.561
B6	B5	H12	109.121	B6	B5	H13	47.968
H7	B3	H11	108.814	H7	B3	H14	108.814
H8	B4	H11	108.814	H8	B4	H12	108.814
H9	B5	H12	108.814	H9	B5	H13	108.814
H10	B6	H13	108.814	H10	B6	H14	108.814

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	B	-0.027
2	H	0.019
3	B	-0.188
4	B	-0.188
5	B	-0.188
6	B	-0.188
7	H	0.054
8	H	0.054
9	H	0.054
10	H	0.054
11	H	0.135
12	H	0.135
13	H	0.135
14	H	0.135

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	-2.248	2.248
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.736	0.000	0.000
y	0.000	-36.736	0.000
z	0.000	0.000	-37.130

Traceless
	x	y	z
x	0.197	0.000	0.000
y	0.000	0.197	0.000
z	0.000	0.000	-0.394

Polar
3z²-r²	-0.789
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	9.628	0.000	0.000
y	0.000	9.628	0.000
z	0.000	0.000	7.807

<r²> (average value of r²) Å²

<r²>	101.569
(<r²>)^1/2	10.078

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYP/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)