CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-128.817519
Energy at 298.15K	-128.827849
HF Energy	-128.817519
Nuclear repulsion energy	135.896115

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2672	2643	23.00
2	A₁	2651	2622	1.83
3	A₁	2009	1987	5.29
4	A₁	1087	1075	5.40
5	A₁	959	949	0.85
6	A₁	793	784	1.43
7	A₁	684	677	1.12
8	A₂	1474	1458	0.00
9	A₂	842	833	0.00
10	B₁	1983	1961	0.00
11	B₁	943	932	0.00
12	B₁	782	773	0.00
13	B₁	599	592	0.00
14	B₂	2637	2608	0.00
15	B₂	1650	1631	0.00
16	B₂	765	756	0.00
17	B₂	726	718	0.00
18	B₂	490	484	0.00
19	E	2646	2617	70.49
19	E	2646	2617	70.49
20	E	1977	1955	8.74
20	E	1977	1955	8.74
21	E	1533	1516	40.71
21	E	1533	1516	40.71
22	E	988	977	0.32
22	E	988	977	0.32
23	E	931	921	1.17
23	E	931	921	1.17
24	E	874	865	17.10
24	E	874	865	17.10
25	E	783	775	0.11
25	E	783	775	0.11
26	E	629	622	5.06
26	E	629	622	5.06
27	E	584	577	2.37
27	E	584	577	2.37

Unscaled Zero Point Vibrational Energy (zpe) 22817.7 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 22566.7 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 LSDA/cc-pVDZ

A	B	C
0.23560	0.23560	0.16594

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.983
H2	0.000	0.000	2.184
B3	0.000	1.260	-0.141
B4	1.260	0.000	-0.141
B5	0.000	-1.260	-0.141
B6	-1.260	0.000	-0.141
H7	0.000	2.457	-0.011
H8	2.457	0.000	-0.011
H9	0.000	-2.457	-0.011
H10	-2.457	0.000	-0.011
H11	0.954	0.954	-1.059
H12	0.954	-0.954	-1.059
H13	-0.954	-0.954	-1.059
H14	-0.954	0.954	-1.059

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.2007	1.6889	1.6889	1.6889	1.6889	2.6510	2.6510	2.6510	2.6510	2.4475	2.4475	2.4475	2.4475
H2	1.2007		2.6447	2.6447	2.6447	2.6447	3.2951	3.2951	3.2951	3.2951	3.5123	3.5123	3.5123	3.5123
B3	1.6889	2.6447		1.7819	2.5200	1.7819	1.2043	2.7645	3.7195	2.7645	1.3586	2.5793	2.5793	1.3586
B4	1.6889	2.6447	1.7819		1.7819	2.5200	2.7645	1.2043	2.7645	3.7195	1.3586	1.3586	2.5793	2.5793
B5	1.6889	2.6447	2.5200	1.7819		1.7819	3.7195	2.7645	1.2043	2.7645	2.5793	1.3586	1.3586	2.5793
B6	1.6889	2.6447	1.7819	2.5200	1.7819		2.7645	3.7195	2.7645	1.2043	2.5793	2.5793	1.3586	1.3586
H7	2.6510	3.2951	1.2043	2.7645	3.7195	2.7645		3.4751	4.9145	3.4751	2.0658	3.6935	3.6935	2.0658
H8	2.6510	3.2951	2.7645	1.2043	2.7645	3.7195	3.4751		3.4751	4.9145	2.0658	2.0658	3.6935	3.6935
H9	2.6510	3.2951	3.7195	2.7645	1.2043	2.7645	4.9145	3.4751		3.4751	3.6935	2.0658	2.0658	3.6935
H10	2.6510	3.2951	2.7645	3.7195	2.7645	1.2043	3.4751	4.9145	3.4751		3.6935	3.6935	2.0658	2.0658
H11	2.4475	3.5123	1.3586	1.3586	2.5793	2.5793	2.0658	2.0658	3.6935	3.6935		1.9075	2.6977	1.9075
H12	2.4475	3.5123	2.5793	1.3586	1.3586	2.5793	3.6935	2.0658	2.0658	3.6935	1.9075		1.9075	2.6977
H13	2.4475	3.5123	2.5793	2.5793	1.3586	1.3586	3.6935	3.6935	2.0658	2.0658	2.6977	1.9075		1.9075
H14	2.4475	3.5123	1.3586	2.5793	2.5793	1.3586	2.0658	3.6935	3.6935	2.0658	1.9075	2.6977	1.9075

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.160	B1	B3	B6	58.160
B1	B3	H7	132.063	B1	B3	H11	106.358
B1	B3	H14	106.358	B1	B4	B3	58.160
B1	B4	B5	58.160	B1	B4	H11	106.358
B1	B4	H12	106.358	B1	B5	B6	58.160
B1	B5	H9	132.063	B1	B5	H12	106.358
B1	B5	H13	106.358	B1	B6	H10	132.063
B1	B6	H13	106.358	B1	B6	H14	106.358
B2	B1	B3	131.749	B2	B1	B4	131.749
B2	B1	B5	131.749	B2	B1	B6	131.749
B3	B1	B4	63.680	B3	B1	B5	96.502
B3	B1	B6	63.680	B3	B4	B5	90.000
B3	B4	H8	134.667	B3	B4	H11	49.019
B3	B4	H12	109.696	B3	B6	B5	90.000
B3	B6	H10	134.667	B3	B6	H13	109.696
B3	B6	H14	49.019	B3	H11	B4	81.961
B3	H14	B6	81.961	B4	B1	B5	63.680
B4	B1	B6	96.502	B4	B3	B6	90.000
B4	B3	H7	134.667	B4	B3	H11	49.019
B4	B3	H14	109.696	B4	B5	B6	90.000
B4	B5	H9	134.667	B4	B5	H12	49.019
B4	B5	H13	109.696	B4	H12	B5	81.961
B5	B1	B6	63.680	B5	B4	H8	134.667
B5	B4	H11	109.696	B5	B4	H12	49.019
B5	B6	H10	134.667	B5	B6	H13	49.019
B5	B6	H14	109.696	B5	H13	B6	81.961
B6	B3	H7	134.667	B6	B3	H11	109.696
B6	B3	H14	49.019	B6	B5	H9	134.667
B6	B5	H12	109.696	B6	B5	H13	49.019
H7	B3	H11	107.273	H7	B3	H14	107.273
H8	B4	H11	107.273	H8	B4	H12	107.273
H9	B5	H12	107.273	H9	B5	H13	107.273
H10	B6	H13	107.273	H10	B6	H14	107.273

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.025
2	H	0.023
3	B	-0.214
4	B	-0.214
5	B	-0.214
6	B	-0.214
7	H	0.090
8	H	0.090
9	H	0.090
10	H	0.090
11	H	0.125
12	H	0.125
13	H	0.125
14	H	0.125

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	-2.369	2.369
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.087	0.000	0.000
y	0.000	-36.087	0.000
z	0.000	0.000	-35.530

Traceless
	x	y	z
x	-0.279	0.000	0.000
y	0.000	-0.279	0.000
z	0.000	0.000	0.557

Polar
3z²-r²	1.114
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	10.776	0.000	0.000
y	0.000	10.776	0.000
z	0.000	0.000	9.084

<r²> (average value of r²) Å²

<r²>	100.095
(<r²>)^1/2	10.005

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: LSDA/cc-pVDZ

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: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)