CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-129.721029
Energy at 298.15K	-129.731513
HF Energy	-129.721029
Nuclear repulsion energy	136.289769

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2716	2631	17.61
2	A₁	2703	2619	31.63
3	A₁	1995	1933	17.82
4	A₁	1167	1130	2.90
5	A₁	1012	980	0.22
6	A₁	813	787	1.94
7	A₁	713	690	0.31
8	A₂	1452	1406	0.00
9	A₂	859	832	0.00
10	B₁	1947	1886	0.00
11	B₁	1038	1005	0.00
12	B₁	760	736	0.00
13	B₁	627	607	0.00
14	B₂	2697	2613	0.00
15	B₂	1704	1651	0.00
16	B₂	813	788	0.00
17	B₂	713	691	0.00
18	B₂	476	461	0.00
19	E	2705	2621	110.72
19	E	2705	2621	110.72
20	E	1951	1890	23.97
20	E	1951	1890	23.97
21	E	1567	1518	81.81
21	E	1567	1518	81.81
22	E	1086	1053	3.39
22	E	1086	1053	3.39
23	E	946	916	14.06
23	E	946	916	14.06
24	E	917	889	20.88
24	E	917	889	20.88
25	E	796	772	0.01
25	E	796	772	0.01
26	E	637	617	18.75
26	E	637	617	18.75
27	E	587	569	1.18
27	E	587	569	1.18

Unscaled Zero Point Vibrational Energy (zpe) 23293.6 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 22566.9 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/cc-pVQZ

A	B	C
0.23658	0.23658	0.16514

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.973
H2	0.000	0.000	2.151
B3	0.000	1.268	-0.144
B4	1.268	0.000	-0.144
B5	0.000	-1.268	-0.144
B6	-1.268	0.000	-0.144
H7	0.000	2.438	-0.001
H8	2.438	0.000	-0.001
H9	0.000	-2.438	-0.001
H10	-2.438	0.000	-0.001
H11	0.956	0.956	-1.033
H12	0.956	-0.956	-1.033
H13	-0.956	-0.956	-1.033
H14	-0.956	0.956	-1.033

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1777	1.6896	1.6896	1.6896	1.6896	2.6250	2.6250	2.6250	2.6250	2.4193	2.4193	2.4193	2.4193
H2	1.1777		2.6217	2.6217	2.6217	2.6217	3.2516	3.2516	3.2516	3.2516	3.4590	3.4590	3.4590	3.4590
B3	1.6896	2.6217		1.7926	2.5351	1.7926	1.1787	2.7511	3.7079	2.7511	1.3421	2.5788	2.5788	1.3421
B4	1.6896	2.6217	1.7926		1.7926	2.5351	2.7511	1.1787	2.7511	3.7079	1.3421	1.3421	2.5788	2.5788
B5	1.6896	2.6217	2.5351	1.7926		1.7926	3.7079	2.7511	1.1787	2.7511	2.5788	1.3421	1.3421	2.5788
B6	1.6896	2.6217	1.7926	2.5351	1.7926		2.7511	3.7079	2.7511	1.1787	2.5788	2.5788	1.3421	1.3421
H7	2.6250	3.2516	1.1787	2.7511	3.7079	2.7511		3.4472	4.8751	3.4472	2.0427	3.6739	3.6739	2.0427
H8	2.6250	3.2516	2.7511	1.1787	2.7511	3.7079	3.4472		3.4472	4.8751	2.0427	2.0427	3.6739	3.6739
H9	2.6250	3.2516	3.7079	2.7511	1.1787	2.7511	4.8751	3.4472		3.4472	3.6739	2.0427	2.0427	3.6739
H10	2.6250	3.2516	2.7511	3.7079	2.7511	1.1787	3.4472	4.8751	3.4472		3.6739	3.6739	2.0427	2.0427
H11	2.4193	3.4590	1.3421	1.3421	2.5788	2.5788	2.0427	2.0427	3.6739	3.6739		1.9128	2.7051	1.9128
H12	2.4193	3.4590	2.5788	1.3421	1.3421	2.5788	3.6739	2.0427	2.0427	3.6739	1.9128		1.9128	2.7051
H13	2.4193	3.4590	2.5788	2.5788	1.3421	1.3421	3.6739	3.6739	2.0427	2.0427	2.7051	1.9128		1.9128
H14	2.4193	3.4590	1.3421	2.5788	2.5788	1.3421	2.0427	3.6739	3.6739	2.0427	1.9128	2.7051	1.9128

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.963	B1	B3	B6	57.963
B1	B3	H7	131.645	B1	B3	H11	105.301
B1	B3	H14	105.301	B1	B4	B3	57.963
B1	B4	B5	57.963	B1	B4	H11	105.301
B1	B4	H12	105.301	B1	B5	B6	57.963
B1	B5	H9	131.645	B1	B5	H12	105.301
B1	B5	H13	105.301	B1	B6	H10	131.645
B1	B6	H13	105.301	B1	B6	H14	105.301
B2	B1	B3	131.392	B2	B1	B4	131.392
B2	B1	B5	131.392	B2	B1	B6	131.392
B3	B1	B4	64.075	B3	B1	B5	97.215
B3	B1	B6	64.075	B3	B4	B5	90.000
B3	B4	H8	134.579	B3	B4	H11	48.101
B3	B4	H12	109.873	B3	B6	B5	90.000
B3	B6	H10	134.579	B3	B6	H13	109.873
B3	B6	H14	48.101	B3	H11	B4	83.798
B3	H14	B6	83.798	B4	B1	B5	64.075
B4	B1	B6	97.215	B4	B3	B6	90.000
B4	B3	H7	134.579	B4	B3	H11	48.101
B4	B3	H14	109.873	B4	B5	B6	90.000
B4	B5	H9	134.579	B4	B5	H12	48.101
B4	B5	H13	109.873	B4	H12	B5	83.798
B5	B1	B6	64.075	B5	B4	H8	134.579
B5	B4	H11	109.873	B5	B4	H12	48.101
B5	B6	H10	134.579	B5	B6	H13	48.101
B5	B6	H14	109.873	B5	H13	B6	83.798
B6	B3	H7	134.579	B6	B3	H11	109.873
B6	B3	H14	48.101	B6	B5	H9	134.579
B6	B5	H12	109.873	B6	B5	H13	48.101
H7	B3	H11	108.084	H7	B3	H14	108.084
H8	B4	H11	108.084	H8	B4	H12	108.084
H9	B5	H12	108.084	H9	B5	H13	108.084
H10	B6	H13	108.084	H10	B6	H14	108.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	B	0.003
2	H	-0.081
3	B	0.169
4	B	0.169
5	B	0.169
6	B	0.169
7	H	-0.090
8	H	-0.090
9	H	-0.090
10	H	-0.090
11	H	-0.060
12	H	-0.060
13	H	-0.060
14	H	-0.060

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	-2.250	2.250
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.476	0.000	0.000
y	0.000	-36.476	0.000
z	0.000	0.000	-36.414

Traceless
	x	y	z
x	-0.031	0.000	0.000
y	0.000	-0.031	0.000
z	0.000	0.000	0.062

Polar
3z²-r²	0.124
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	10.715	0.000	0.000
y	0.000	10.715	0.000
z	0.000	0.000	9.180

<r²> (average value of r²) Å²

<r²>	100.030
(<r²>)^1/2	10.001

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYP/cc-pVQZ

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/cc-pVQZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)