CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-129.678124
Energy at 298.15K	-129.688563
HF Energy	-129.678124
Nuclear repulsion energy	135.862712

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2733	2638	24.82
2	A₁	2721	2626	15.61
3	A₁	1998	1928	22.05
4	A₁	1166	1125	4.24
5	A₁	1012	977	1.03
6	A₁	812	784	2.59
7	A₁	715	690	0.15
8	A₂	1446	1396	0.00
9	A₂	849	820	0.00
10	B₁	1948	1880	0.00
11	B₁	1038	1002	0.00
12	B₁	761	734	0.00
13	B₁	625	603	0.00
14	B₂	2712	2617	0.00
15	B₂	1702	1642	0.00
16	B₂	809	781	0.00
17	B₂	708	683	0.00
18	B₂	472	455	0.00
19	E	2720	2625	93.28
19	E	2720	2625	93.28
20	E	1952	1884	27.12
20	E	1952	1884	27.12
21	E	1564	1509	80.00
21	E	1564	1509	80.00
22	E	1084	1046	2.97
22	E	1084	1046	2.97
23	E	944	911	13.98
23	E	944	911	13.98
24	E	914	882	20.57
24	E	914	882	20.57
25	E	795	767	0.01
25	E	795	767	0.01
26	E	632	610	17.86
26	E	632	610	17.86
27	E	582	562	1.74
27	E	582	562	1.74

Unscaled Zero Point Vibrational Energy (zpe) 23299.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 22483.9 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/6-31G(2df,p)

A	B	C
0.23501	0.23501	0.16413

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.978
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	2.445	-0.009
H8	2.445	0.000	-0.009
H9	0.000	-2.445	-0.009
H10	-2.445	0.000	-0.009
H11	0.957	0.957	-1.037
H12	0.957	-0.957	-1.037
H13	-0.957	-0.957	-1.037
H14	-0.957	0.957	-1.037

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1790	1.6958	1.6958	1.6958	1.6958	2.6369	2.6369	2.6369	2.6369	2.4275	2.4275	2.4275	2.4275
H2	1.1790		2.6289	2.6289	2.6289	2.6289	3.2666	3.2666	3.2666	3.2666	3.4691	3.4691	3.4691	3.4691
B3	1.6958	2.6289		1.7985	2.5434	1.7985	1.1812	2.7594	3.7194	2.7594	1.3465	2.5849	2.5849	1.3465
B4	1.6958	2.6289	1.7985		1.7985	2.5434	2.7594	1.1812	2.7594	3.7194	1.3465	1.3465	2.5849	2.5849
B5	1.6958	2.6289	2.5434	1.7985		1.7985	3.7194	2.7594	1.1812	2.7594	2.5849	1.3465	1.3465	2.5849
B6	1.6958	2.6289	1.7985	2.5434	1.7985		2.7594	3.7194	2.7594	1.1812	2.5849	2.5849	1.3465	1.3465
H7	2.6369	3.2666	1.1812	2.7594	3.7194	2.7594		3.4581	4.8904	3.4581	2.0463	3.6809	3.6809	2.0463
H8	2.6369	3.2666	2.7594	1.1812	2.7594	3.7194	3.4581		3.4581	4.8904	2.0463	2.0463	3.6809	3.6809
H9	2.6369	3.2666	3.7194	2.7594	1.1812	2.7594	4.8904	3.4581		3.4581	3.6809	2.0463	2.0463	3.6809
H10	2.6369	3.2666	2.7594	3.7194	2.7594	1.1812	3.4581	4.8904	3.4581		3.6809	3.6809	2.0463	2.0463
H11	2.4275	3.4691	1.3465	1.3465	2.5849	2.5849	2.0463	2.0463	3.6809	3.6809		1.9143	2.7072	1.9143
H12	2.4275	3.4691	2.5849	1.3465	1.3465	2.5849	3.6809	2.0463	2.0463	3.6809	1.9143		1.9143	2.7072
H13	2.4275	3.4691	2.5849	2.5849	1.3465	1.3465	3.6809	3.6809	2.0463	2.0463	2.7072	1.9143		1.9143
H14	2.4275	3.4691	1.3465	2.5849	2.5849	1.3465	2.0463	3.6809	3.6809	2.0463	1.9143	2.7072	1.9143

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.976	B1	B3	B6	57.976
B1	B3	H7	132.028	B1	B3	H11	105.289
B1	B3	H14	105.289	B1	B4	B3	57.976
B1	B4	B5	57.976	B1	B4	H11	105.289
B1	B4	H12	105.289	B1	B5	B6	57.976
B1	B5	H9	132.028	B1	B5	H12	105.289
B1	B5	H13	105.289	B1	B6	H10	132.028
B1	B6	H13	105.289	B1	B6	H14	105.289
B2	B1	B3	131.417	B2	B1	B4	131.417
B2	B1	B5	131.417	B2	B1	B6	131.417
B3	B1	B4	64.047	B3	B1	B5	97.166
B3	B1	B6	64.047	B3	B4	B5	90.000
B3	B4	H8	134.627	B3	B4	H11	48.100
B3	B4	H12	109.722	B3	B6	B5	90.000
B3	B6	H10	134.627	B3	B6	H13	109.722
B3	B6	H14	48.100	B3	H11	B4	83.801
B3	H14	B6	83.801	B4	B1	B5	64.047
B4	B1	B6	97.166	B4	B3	B6	90.000
B4	B3	H7	134.627	B4	B3	H11	48.100
B4	B3	H14	109.722	B4	B5	B6	90.000
B4	B5	H9	134.627	B4	B5	H12	48.100
B4	B5	H13	109.722	B4	H12	B5	83.801
B5	B1	B6	64.047	B5	B4	H8	134.627
B5	B4	H11	109.722	B5	B4	H12	48.100
B5	B6	H10	134.627	B5	B6	H13	48.100
B5	B6	H14	109.722	B5	H13	B6	83.801
B6	B3	H7	134.627	B6	B3	H11	109.722
B6	B3	H14	48.100	B6	B5	H9	134.627
B6	B5	H12	109.722	B6	B5	H13	48.100
H7	B3	H11	107.927	H7	B3	H14	107.927
H8	B4	H11	107.927	H8	B4	H12	107.927
H9	B5	H12	107.927	H9	B5	H13	107.927
H10	B6	H13	107.927	H10	B6	H14	107.927

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	B	0.159
2	H	-0.034
3	B	-0.148
4	B	-0.148
5	B	-0.148
6	B	-0.148
7	H	0.005
8	H	0.005
9	H	0.005
10	H	0.005
11	H	0.112
12	H	0.112
13	H	0.112
14	H	0.112

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	-2.278	2.278
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.750	0.000	0.000
y	0.000	-35.750	0.000
z	0.000	0.000	-35.477

Traceless
	x	y	z
x	-0.137	0.000	0.000
y	0.000	-0.137	0.000
z	0.000	0.000	0.273

Polar
3z²-r²	0.546
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	9.805	0.000	0.000
y	0.000	9.805	0.000
z	0.000	0.000	8.099

<r²> (average value of r²) Å²

<r²>	100.013
(<r²>)^1/2	10.001

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYP/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: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)