CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-129.593945
Energy at 298.15K	-129.604053
HF Energy	-129.593945
Nuclear repulsion energy	133.855371

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2799	2690	54.46
2	A₁	2773	2665	12.61
3	A₁	1906	1832	30.24
4	A₁	1170	1125	11.23
5	A₁	1005	966	1.85
6	A₁	785	755	0.00
7	A₁	701	674	5.24
8	A₂	1333	1281	0.00
9	A₂	755	726	0.00
10	B₁	1870	1797	0.00
11	B₁	1018	979	0.00
12	B₁	738	710	0.00
13	B₁	620	596	0.00
14	B₂	2759	2652	0.00
15	B₂	1608	1545	0.00
16	B₂	775	745	0.00
17	B₂	679	652	0.00
18	B₂	422	406	0.00
19	E	2769	2661	111.00
19	E	2769	2661	111.00
20	E	1867	1794	37.11
20	E	1867	1794	37.11
21	E	1481	1423	143.54
21	E	1481	1423	143.54
22	E	1070	1029	1.75
22	E	1070	1029	1.75
23	E	931	895	6.50
23	E	931	895	6.50
24	E	895	861	30.38
24	E	895	861	30.38
25	E	778	748	0.81
25	E	778	748	0.81
26	E	594	571	34.10
26	E	594	571	34.10
27	E	525	505	10.16
27	E	525	505	10.16

Unscaled Zero Point Vibrational Energy (zpe) 22767.0 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 21885.9 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/SDD

A	B	C
0.22801	0.22801	0.15858

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.990
H2	0.000	0.000	2.163
B3	0.000	1.296	-0.148
B4	1.296	0.000	-0.148
B5	0.000	-1.296	-0.148
B6	-1.296	0.000	-0.148
H7	0.000	2.464	0.008
H8	2.464	0.000	0.008
H9	0.000	-2.464	0.008
H10	-2.464	0.000	0.008
H11	0.985	0.985	-1.046
H12	0.985	-0.985	-1.046
H13	-0.985	-0.985	-1.046
H14	-0.985	0.985	-1.046

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1731	1.7247	1.7247	1.7247	1.7247	2.6519	2.6519	2.6519	2.6519	2.4669	2.4669	2.4669	2.4669
H2	1.1731		2.6494	2.6494	2.6494	2.6494	3.2729	3.2729	3.2729	3.2729	3.4984	3.4984	3.4984	3.4984
B3	1.7247	2.6494		1.8334	2.5929	1.8334	1.1774	2.7882	3.7632	2.7882	1.3692	2.6423	2.6423	1.3692
B4	1.7247	2.6494	1.8334		1.8334	2.5929	2.7882	1.1774	2.7882	3.7632	1.3692	1.3692	2.6423	2.6423
B5	1.7247	2.6494	2.5929	1.8334		1.8334	3.7632	2.7882	1.1774	2.7882	2.6423	1.3692	1.3692	2.6423
B6	1.7247	2.6494	1.8334	2.5929	1.8334		2.7882	3.7632	2.7882	1.1774	2.6423	2.6423	1.3692	1.3692
H7	2.6519	3.2729	1.1774	2.7882	3.7632	2.7882		3.4840	4.9271	3.4840	2.0660	3.7380	3.7380	2.0660
H8	2.6519	3.2729	2.7882	1.1774	2.7882	3.7632	3.4840		3.4840	4.9271	2.0660	2.0660	3.7380	3.7380
H9	2.6519	3.2729	3.7632	2.7882	1.1774	2.7882	4.9271	3.4840		3.4840	3.7380	2.0660	2.0660	3.7380
H10	2.6519	3.2729	2.7882	3.7632	2.7882	1.1774	3.4840	4.9271	3.4840		3.7380	3.7380	2.0660	2.0660
H11	2.4669	3.4984	1.3692	1.3692	2.6423	2.6423	2.0660	2.0660	3.7380	3.7380		1.9697	2.7855	1.9697
H12	2.4669	3.4984	2.6423	1.3692	1.3692	2.6423	3.7380	2.0660	2.0660	3.7380	1.9697		1.9697	2.7855
H13	2.4669	3.4984	2.6423	2.6423	1.3692	1.3692	3.7380	3.7380	2.0660	2.0660	2.7855	1.9697		1.9697
H14	2.4669	3.4984	1.3692	2.6423	2.6423	1.3692	2.0660	3.7380	3.7380	2.0660	1.9697	2.7855	1.9697

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.891	B1	B3	B6	57.891
B1	B3	H7	131.137	B1	B3	H11	105.176
B1	B3	H14	105.176	B1	B4	B3	57.891
B1	B4	B5	57.891	B1	B4	H11	105.176
B1	B4	H12	105.176	B1	B5	B6	57.891
B1	B5	H9	131.137	B1	B5	H12	105.176
B1	B5	H13	105.176	B1	B6	H10	131.137
B1	B6	H13	105.176	B1	B6	H14	105.176
B2	B1	B3	131.262	B2	B1	B4	131.262
B2	B1	B5	131.262	B2	B1	B6	131.262
B3	B1	B4	64.219	B3	B1	B5	97.477
B3	B1	B6	64.219	B3	B4	B5	90.000
B3	B4	H8	134.499	B3	B4	H11	47.967
B3	B4	H12	110.346	B3	B6	B5	90.000
B3	B6	H10	134.499	B3	B6	H13	110.346
B3	B6	H14	47.967	B3	H11	B4	84.065
B3	H14	B6	84.065	B4	B1	B5	64.219
B4	B1	B6	97.477	B4	B3	B6	90.000
B4	B3	H7	134.499	B4	B3	H11	47.967
B4	B3	H14	110.346	B4	B5	B6	90.000
B4	B5	H9	134.499	B4	B5	H12	47.967
B4	B5	H13	110.346	B4	H12	B5	84.065
B5	B1	B6	64.219	B5	B4	H8	134.499
B5	B4	H11	110.346	B5	B4	H12	47.967
B5	B6	H10	134.499	B5	B6	H13	47.967
B5	B6	H14	110.346	B5	H13	B6	84.065
B6	B3	H7	134.499	B6	B3	H11	110.346
B6	B3	H14	47.967	B6	B5	H9	134.499
B6	B5	H12	110.346	B6	B5	H13	47.967
H7	B3	H11	108.205	H7	B3	H14	108.205
H8	B4	H11	108.205	H8	B4	H12	108.205
H9	B5	H12	108.205	H9	B5	H13	108.205
H10	B6	H13	108.205	H10	B6	H14	108.205

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	B	-0.149
2	H	0.170
3	B	-0.381
4	B	-0.381
5	B	-0.381
6	B	-0.381
7	H	0.194
8	H	0.194
9	H	0.194
10	H	0.194
11	H	0.182
12	H	0.182
13	H	0.182
14	H	0.182

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	-2.744	2.744
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.478	0.000	0.000
y	0.000	-36.478	0.000
z	0.000	0.000	-36.734

Traceless
	x	y	z
x	0.128	0.000	0.000
y	0.000	0.128	0.000
z	0.000	0.000	-0.256

Polar
3z²-r²	-0.512
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	9.798	0.000	0.000
y	0.000	9.798	0.000
z	0.000	0.000	8.085

<r²> (average value of r²) Å²

<r²>	102.878
(<r²>)^1/2	10.143

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)