CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVQZ

	hartrees
Energy at 0K	-129.676558
Energy at 298.15K	-129.687157
HF Energy	-129.676558
Nuclear repulsion energy	136.286430

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2714	2714	33.97
2	A₁	2701	2701	13.02
3	A₁	2031	2031	14.25
4	A₁	1170	1170	3.11
5	A₁	1025	1025	0.11
6	A₁	826	826	2.04
7	A₁	727	727	0.42
8	A₂	1504	1504	0.00
9	A₂	869	869	0.00
10	B₁	1991	1991	0.00
11	B₁	1030	1030	0.00
12	B₁	783	783	0.00
13	B₁	614	614	0.00
14	B₂	2690	2690	0.00
15	B₂	1724	1724	0.00
16	B₂	824	824	0.00
17	B₂	741	741	0.00
18	B₂	502	502	0.00
19	E	2698	2698	110.78
19	E	2698	2698	110.78
20	E	1991	1991	21.76
20	E	1991	1991	21.76
21	E	1588	1588	79.89
21	E	1588	1588	79.89
22	E	1087	1087	2.12
22	E	1087	1087	2.12
23	E	959	959	4.05
23	E	959	959	4.05
24	E	920	920	31.06
24	E	920	920	31.06
25	E	821	821	0.14
25	E	821	821	0.14
26	E	654	654	13.40
26	E	654	654	13.40
27	E	602	602	1.91
27	E	602	602	1.91

Unscaled Zero Point Vibrational Energy (zpe) 23551.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23551.5 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/aug-cc-pVQZ

A	B	C
0.23653	0.23653	0.16584

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

Geometric Data calculated at wB97X-D/aug-cc-pVQZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.979
H2	0.000	0.000	2.160
B3	0.000	1.264	-0.144
B4	1.264	0.000	-0.144
B5	0.000	-1.264	-0.144
B6	-1.264	0.000	-0.144
H7	0.000	2.438	-0.004
H8	2.438	0.000	-0.004
H9	0.000	-2.438	-0.004
H10	-2.438	0.000	-0.004
H11	0.955	0.955	-1.040
H12	0.955	-0.955	-1.040
H13	-0.955	-0.955	-1.040
H14	-0.955	0.955	-1.040

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1803	1.6910	1.6910	1.6910	1.6910	2.6285	2.6285	2.6285	2.6285	2.4295	2.4295	2.4295	2.4295
H2	1.1803		2.6276	2.6276	2.6276	2.6276	3.2592	3.2592	3.2592	3.2592	3.4732	3.4732	3.4732	3.4732
B3	1.6910	2.6276		1.7874	2.5277	1.7874	1.1823	2.7495	3.7043	2.7495	1.3456	2.5763	2.5763	1.3456
B4	1.6910	2.6276	1.7874		1.7874	2.5277	2.7495	1.1823	2.7495	3.7043	1.3456	1.3456	2.5763	2.5763
B5	1.6910	2.6276	2.5277	1.7874		1.7874	3.7043	2.7495	1.1823	2.7495	2.5763	1.3456	1.3456	2.5763
B6	1.6910	2.6276	1.7874	2.5277	1.7874		2.7495	3.7043	2.7495	1.1823	2.5763	2.5763	1.3456	1.3456
H7	2.6285	3.2592	1.1823	2.7495	3.7043	2.7495		3.4476	4.8756	3.4476	2.0460	3.6737	3.6737	2.0460
H8	2.6285	3.2592	2.7495	1.1823	2.7495	3.7043	3.4476		3.4476	4.8756	2.0460	2.0460	3.6737	3.6737
H9	2.6285	3.2592	3.7043	2.7495	1.1823	2.7495	4.8756	3.4476		3.4476	3.6737	2.0460	2.0460	3.6737
H10	2.6285	3.2592	2.7495	3.7043	2.7495	1.1823	3.4476	4.8756	3.4476		3.6737	3.6737	2.0460	2.0460
H11	2.4295	3.4732	1.3456	1.3456	2.5763	2.5763	2.0460	2.0460	3.6737	3.6737		1.9094	2.7003	1.9094
H12	2.4295	3.4732	2.5763	1.3456	1.3456	2.5763	3.6737	2.0460	2.0460	3.6737	1.9094		1.9094	2.7003
H13	2.4295	3.4732	2.5763	2.5763	1.3456	1.3456	3.6737	3.6737	2.0460	2.0460	2.7003	1.9094		1.9094
H14	2.4295	3.4732	1.3456	2.5763	2.5763	1.3456	2.0460	3.6737	3.6737	2.0460	1.9094	2.7003	1.9094

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.095	B1	B3	B6	58.095
B1	B3	H7	131.548	B1	B3	H11	105.716
B1	B3	H14	105.716	B1	B4	B3	58.095
B1	B4	B5	58.095	B1	B4	H11	105.716
B1	B4	H12	105.716	B1	B5	B6	58.095
B1	B5	H9	131.548	B1	B5	H12	105.716
B1	B5	H13	105.716	B1	B6	H10	131.548
B1	B6	H13	105.716	B1	B6	H14	105.716
B2	B1	B3	131.632	B2	B1	B4	131.632
B2	B1	B5	131.632	B2	B1	B6	131.632
B3	B1	B4	63.810	B3	B1	B5	96.736
B3	B1	B6	63.810	B3	B4	B5	90.000
B3	B4	H8	134.596	B3	B4	H11	48.383
B3	B4	H12	109.830	B3	B6	B5	90.000
B3	B6	H10	134.596	B3	B6	H13	109.830
B3	B6	H14	48.383	B3	H11	B4	83.234
B3	H14	B6	83.234	B4	B1	B5	63.810
B4	B1	B6	96.736	B4	B3	B6	90.000
B4	B3	H7	134.596	B4	B3	H11	48.383
B4	B3	H14	109.830	B4	B5	B6	90.000
B4	B5	H9	134.596	B4	B5	H12	48.383
B4	B5	H13	109.830	B4	H12	B5	83.234
B5	B1	B6	63.810	B5	B4	H8	134.596
B5	B4	H11	109.830	B5	B4	H12	48.383
B5	B6	H10	134.596	B5	B6	H13	48.383
B5	B6	H14	109.830	B5	H13	B6	83.234
B6	B3	H7	134.596	B6	B3	H11	109.830
B6	B3	H14	48.383	B6	B5	H9	134.596
B6	B5	H12	109.830	B6	B5	H13	48.383
H7	B3	H11	107.893	H7	B3	H14	107.893
H8	B4	H11	107.893	H8	B4	H12	107.893
H9	B5	H12	107.893	H9	B5	H13	107.893
H10	B6	H13	107.893	H10	B6	H14	107.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	B	0.678
2	H	-0.591
3	B	0.884
4	B	0.884
5	B	0.884
6	B	0.884
7	H	-0.677
8	H	-0.677
9	H	-0.677
10	H	-0.677
11	H	-0.228
12	H	-0.228
13	H	-0.228
14	H	-0.228

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	-2.327	2.327
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.117	0.000	0.000
y	0.000	-36.117	0.000
z	0.000	0.000	-36.059

Traceless
	x	y	z
x	-0.029	0.000	0.000
y	0.000	-0.029	0.000
z	0.000	0.000	0.058

Polar
3z²-r²	0.116
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	10.656	0.000	0.000
y	0.000	10.656	0.000
z	0.000	0.000	9.202

<r²> (average value of r²) Å²

<r²>	99.761
(<r²>)^1/2	9.988

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: wB97X-D/aug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for B5H9 (pentaborane9)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)