CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-129.638113
Energy at 298.15K	-129.648662
HF Energy	-129.638113
Nuclear repulsion energy	135.871594

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 wB97X-D/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2702	2702	26.22
2	A₁	2687	2687	26.90
3	A₁	2030	2030	16.51
4	A₁	1181	1181	4.01
5	A₁	1029	1029	0.19
6	A₁	824	824	2.72
7	A₁	724	724	0.53
8	A₂	1481	1481	0.00
9	A₂	861	861	0.00
10	B₁	1991	1991	0.00
11	B₁	1027	1027	0.00
12	B₁	777	777	0.00
13	B₁	610	610	0.00
14	B₂	2680	2680	0.00
15	B₂	1714	1714	0.00
16	B₂	819	819	0.00
17	B₂	739	739	0.00
18	B₂	503	503	0.00
19	E	2688	2688	124.20
19	E	2688	2688	124.20
20	E	1991	1991	26.45
20	E	1991	1991	26.45
21	E	1575	1575	85.78
21	E	1575	1575	85.78
22	E	1093	1093	2.61
22	E	1093	1093	2.61
23	E	958	958	4.21
23	E	958	958	4.21
24	E	917	917	31.49
24	E	917	917	31.49
25	E	820	820	0.27
25	E	820	820	0.27
26	E	650	650	13.88
26	E	650	650	13.88
27	E	597	597	1.51
27	E	597	597	1.51

Unscaled Zero Point Vibrational Energy (zpe) 23476.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23476.4 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 wB97X-D/6-311G*

A	B	C
0.23517	0.23517	0.16477

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

Geometric Data calculated at wB97X-D/6-311G*

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	2.165
B3	0.000	1.268	-0.143
B4	1.268	0.000	-0.143
B5	0.000	-1.268	-0.143
B6	-1.268	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	0.957	0.957	-1.045
H12	0.957	-0.957	-1.045
H13	-0.957	-0.957	-1.045
H14	-0.957	0.957	-1.045

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1842	1.6945	1.6945	1.6945	1.6945	2.6369	2.6369	2.6369	2.6369	2.4367	2.4367	2.4367	2.4367
H2	1.1842		2.6337	2.6337	2.6337	2.6337	3.2697	3.2697	3.2697	3.2697	3.4840	3.4840	3.4840	3.4840
B3	1.6945	2.6337		1.7932	2.5360	1.7932	1.1856	2.7582	3.7161	2.7582	1.3514	2.5851	2.5851	1.3514
B4	1.6945	2.6337	1.7932		1.7932	2.5360	2.7582	1.1856	2.7582	3.7161	1.3514	1.3514	2.5851	2.5851
B5	1.6945	2.6337	2.5360	1.7932		1.7932	3.7161	2.7582	1.1856	2.7582	2.5851	1.3514	1.3514	2.5851
B6	1.6945	2.6337	1.7932	2.5360	1.7932		2.7582	3.7161	2.7582	1.1856	2.5851	2.5851	1.3514	1.3514
H7	2.6369	3.2697	1.1856	2.7582	3.7161	2.7582		3.4586	4.8911	3.4586	2.0524	3.6849	3.6849	2.0524
H8	2.6369	3.2697	2.7582	1.1856	2.7582	3.7161	3.4586		3.4586	4.8911	2.0524	2.0524	3.6849	3.6849
H9	2.6369	3.2697	3.7161	2.7582	1.1856	2.7582	4.8911	3.4586		3.4586	3.6849	2.0524	2.0524	3.6849
H10	2.6369	3.2697	2.7582	3.7161	2.7582	1.1856	3.4586	4.8911	3.4586		3.6849	3.6849	2.0524	2.0524
H11	2.4367	3.4840	1.3514	1.3514	2.5851	2.5851	2.0524	2.0524	3.6849	3.6849		1.9150	2.7082	1.9150
H12	2.4367	3.4840	2.5851	1.3514	1.3514	2.5851	3.6849	2.0524	2.0524	3.6849	1.9150		1.9150	2.7082
H13	2.4367	3.4840	2.5851	2.5851	1.3514	1.3514	3.6849	3.6849	2.0524	2.0524	2.7082	1.9150		1.9150
H14	2.4367	3.4840	1.3514	2.5851	2.5851	1.3514	2.0524	3.6849	3.6849	2.0524	1.9150	2.7082	1.9150

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.054	B1	B3	B6	58.054
B1	B3	H7	131.758	B1	B3	H11	105.706
B1	B3	H14	105.706	B1	B4	B3	58.054
B1	B4	B5	58.054	B1	B4	H11	105.706
B1	B4	H12	105.706	B1	B5	B6	58.054
B1	B5	H9	131.758	B1	B5	H12	105.706
B1	B5	H13	105.706	B1	B6	H10	131.758
B1	B6	H13	105.706	B1	B6	H14	105.706
B2	B1	B3	131.557	B2	B1	B4	131.557
B2	B1	B5	131.557	B2	B1	B6	131.557
B3	B1	B4	63.892	B3	B1	B5	96.885
B3	B1	B6	63.892	B3	B4	B5	90.000
B3	B4	H8	134.612	B3	B4	H11	48.436
B3	B4	H12	109.785	B3	B6	B5	90.000
B3	B6	H10	134.612	B3	B6	H13	109.785
B3	B6	H14	48.436	B3	H11	B4	83.129
B3	H14	B6	83.129	B4	B1	B5	63.892
B4	B1	B6	96.885	B4	B3	B6	90.000
B4	B3	H7	134.612	B4	B3	H11	48.436
B4	B3	H14	109.785	B4	B5	B6	90.000
B4	B5	H9	134.612	B4	B5	H12	48.436
B4	B5	H13	109.785	B4	H12	B5	83.129
B5	B1	B6	63.892	B5	B4	H8	134.612
B5	B4	H11	109.785	B5	B4	H12	48.436
B5	B6	H10	134.612	B5	B6	H13	48.436
B5	B6	H14	109.785	B5	H13	B6	83.129
B6	B3	H7	134.612	B6	B3	H11	109.785
B6	B3	H14	48.436	B6	B5	H9	134.612
B6	B5	H12	109.785	B6	B5	H13	48.436
H7	B3	H11	107.812	H7	B3	H14	107.812
H8	B4	H11	107.812	H8	B4	H12	107.812
H9	B5	H12	107.812	H9	B5	H13	107.812
H10	B6	H13	107.812	H10	B6	H14	107.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	B	-0.413
2	H	0.059
3	B	-0.249
4	B	-0.249
5	B	-0.249
6	B	-0.249
7	H	0.119
8	H	0.119
9	H	0.119
10	H	0.119
11	H	0.219
12	H	0.219
13	H	0.219
14	H	0.219

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	-2.345	2.345
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.348	0.000	0.000
y	0.000	-36.348	0.000
z	0.000	0.000	-36.324

Traceless
	x	y	z
x	-0.012	0.000	0.000
y	0.000	-0.012	0.000
z	0.000	0.000	0.024

Polar
3z²-r²	0.048
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	10.466	0.000	0.000
y	0.000	10.466	0.000
z	0.000	0.000	8.964

<r²> (average value of r²) Å²

<r²>	100.388
(<r²>)^1/2	10.019

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: wB97X-D/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: wB97X-D/6-311G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)