CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-129.495296
Energy at 298.15K	-129.505800
HF Energy	-129.300285
Nuclear repulsion energy	136.015288

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 B2PLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2765	2640	26.28
2	A₁	2752	2628	9.06
3	A₁	2018	1927	18.76
4	A₁	1179	1126	4.13
5	A₁	1021	975	0.83
6	A₁	822	785	2.47
7	A₁	723	691	0.10
8	A₂	1477	1410	0.00
9	A₂	863	824	0.00
10	B₁	1970	1882	0.00
11	B₁	1047	1000	0.00
12	B₁	770	736	0.00
13	B₁	624	596	0.00
14	B₂	2741	2618	0.00
15	B₂	1719	1642	0.00
16	B₂	816	779	0.00
17	B₂	717	685	0.00
18	B₂	480	459	0.00
19	E	2749	2626	86.41
19	E	2749	2626	86.41
20	E	1974	1885	26.29
20	E	1974	1885	26.29
21	E	1581	1510	86.10
21	E	1581	1510	86.10
22	E	1095	1046	3.45
22	E	1095	1046	3.45
23	E	954	911	15.48
23	E	954	911	15.48
24	E	917	876	18.94
24	E	917	876	18.94
25	E	804	768	0.01
25	E	804	768	0.01
26	E	642	613	15.80
26	E	642	613	15.80
27	E	587	560	2.23
27	E	587	560	2.23

Unscaled Zero Point Vibrational Energy (zpe) 23553.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 22493.8 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 B2PLYP/6-31G(2df,p)

A	B	C
0.23536	0.23536	0.16466

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

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	2.158
B3	0.000	1.270	-0.143
B4	1.270	0.000	-0.143
B5	0.000	-1.270	-0.143
B6	-1.270	0.000	-0.143
H7	0.000	2.442	-0.012
H8	2.442	0.000	-0.012
H9	0.000	-2.442	-0.012
H10	-2.442	0.000	-0.012
H11	0.951	0.951	-1.037
H12	0.951	-0.951	-1.037
H13	-0.951	-0.951	-1.037
H14	-0.951	0.951	-1.037

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1769	1.6962	1.6962	1.6962	1.6962	2.6361	2.6361	2.6361	2.6361	2.4257	2.4257	2.4257	2.4257
H2	1.1769		2.6283	2.6283	2.6283	2.6283	3.2664	3.2664	3.2664	3.2664	3.4669	3.4669	3.4669	3.4669
B3	1.6962	2.6283		1.7962	2.5402	1.7962	1.1794	2.7558	3.7146	2.7558	1.3439	2.5767	2.5767	1.3439
B4	1.6962	2.6283	1.7962		1.7962	2.5402	2.7558	1.1794	2.7558	3.7146	1.3439	1.3439	2.5767	2.5767
B5	1.6962	2.6283	2.5402	1.7962		1.7962	3.7146	2.7558	1.1794	2.7558	2.5767	1.3439	1.3439	2.5767
B6	1.6962	2.6283	1.7962	2.5402	1.7962		2.7558	3.7146	2.7558	1.1794	2.5767	2.5767	1.3439	1.3439
H7	2.6361	3.2664	1.1794	2.7558	3.7146	2.7558		3.4537	4.8842	3.4537	2.0445	3.6706	3.6706	2.0445
H8	2.6361	3.2664	2.7558	1.1794	2.7558	3.7146	3.4537		3.4537	4.8842	2.0445	2.0445	3.6706	3.6706
H9	2.6361	3.2664	3.7146	2.7558	1.1794	2.7558	4.8842	3.4537		3.4537	3.6706	2.0445	2.0445	3.6706
H10	2.6361	3.2664	2.7558	3.7146	2.7558	1.1794	3.4537	4.8842	3.4537		3.6706	3.6706	2.0445	2.0445
H11	2.4257	3.4669	1.3439	1.3439	2.5767	2.5767	2.0445	2.0445	3.6706	3.6706		1.9027	2.6908	1.9027
H12	2.4257	3.4669	2.5767	1.3439	1.3439	2.5767	3.6706	2.0445	2.0445	3.6706	1.9027		1.9027	2.6908
H13	2.4257	3.4669	2.5767	2.5767	1.3439	1.3439	3.6706	3.6706	2.0445	2.0445	2.6908	1.9027		1.9027
H14	2.4257	3.4669	1.3439	2.5767	2.5767	1.3439	2.0445	3.6706	3.6706	2.0445	1.9027	2.6908	1.9027

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.030	B1	B3	B6	58.030
B1	B3	H7	132.070	B1	B3	H11	105.271
B1	B3	H14	105.271	B1	B4	B3	58.030
B1	B4	B5	58.030	B1	B4	H11	105.271
B1	B4	H12	105.271	B1	B5	B6	58.030
B1	B5	H9	132.070	B1	B5	H12	105.271
B1	B5	H13	105.271	B1	B6	H10	132.070
B1	B6	H13	105.271	B1	B6	H14	105.271
B2	B1	B3	131.513	B2	B1	B4	131.513
B2	B1	B5	131.513	B2	B1	B6	131.513
B3	B1	B4	63.941	B3	B1	B5	96.973
B3	B1	B6	63.941	B3	B4	B5	90.000
B3	B4	H8	134.642	B3	B4	H11	48.068
B3	B4	H12	109.442	B3	B6	B5	90.000
B3	B6	H10	134.642	B3	B6	H13	109.442
B3	B6	H14	48.068	B3	H11	B4	83.865
B3	H14	B6	83.865	B4	B1	B5	63.941
B4	B1	B6	96.973	B4	B3	B6	90.000
B4	B3	H7	134.642	B4	B3	H11	48.068
B4	B3	H14	109.442	B4	B5	B6	90.000
B4	B5	H9	134.642	B4	B5	H12	48.068
B4	B5	H13	109.442	B4	H12	B5	83.865
B5	B1	B6	63.941	B5	B4	H8	134.642
B5	B4	H11	109.442	B5	B4	H12	48.068
B5	B6	H10	134.642	B5	B6	H13	48.068
B5	B6	H14	109.442	B5	H13	B6	83.865
B6	B3	H7	134.642	B6	B3	H11	109.442
B6	B3	H14	48.068	B6	B5	H9	134.642
B6	B5	H12	109.442	B6	B5	H13	48.068
H7	B3	H11	108.061	H7	B3	H14	108.061
H8	B4	H11	108.061	H8	B4	H12	108.061
H9	B5	H12	108.061	H9	B5	H13	108.061
H10	B6	H13	108.061	H10	B6	H14	108.061

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	B	0.125
2	H	-0.009
3	B	-0.173
4	B	-0.173
5	B	-0.173
6	B	-0.173
7	H	0.022
8	H	0.022
9	H	0.022
10	H	0.022
11	H	0.122
12	H	0.122
13	H	0.122
14	H	0.122

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	-2.290	2.290
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.888	0.000	0.000
y	0.000	-35.888	0.000
z	0.000	0.000	-35.618

Traceless
	x	y	z
x	-0.135	0.000	0.000
y	0.000	-0.135	0.000
z	0.000	0.000	0.270

Polar
3z²-r²	0.539
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	9.717	0.000	0.000
y	0.000	9.717	0.000
z	0.000	0.000	8.060

<r²> (average value of r²) Å²

<r²>	99.901
(<r²>)^1/2	9.995

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B2PLYP/6-31G(2df,p)

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: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)