CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-129.433316
Energy at 298.15K	-129.443577
HF Energy	-129.433316
Nuclear repulsion energy	134.949273

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 PBEPBEultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2661	2645	33.96
2	A₁	2639	2623	2.88
3	A₁	1966	1954	12.23
4	A₁	1103	1096	3.02
5	A₁	973	967	0.09
6	A₁	790	785	1.39
7	A₁	691	687	0.44
8	A₂	1387	1378	0.00
9	A₂	826	821	0.00
10	B₁	1921	1909	0.00
11	B₁	970	964	0.00
12	B₁	758	753	0.00
13	B₁	599	595	0.00
14	B₂	2619	2603	0.00
15	B₂	1596	1586	0.00
16	B₂	766	761	0.00
17	B₂	699	695	0.00
18	B₂	469	467	0.00
19	E	2632	2616	96.19
19	E	2632	2616	96.19
20	E	1923	1911	16.68
20	E	1923	1911	16.68
21	E	1468	1459	50.94
21	E	1468	1459	50.94
22	E	1008	1002	0.66
22	E	1008	1002	0.66
23	E	907	901	7.11
23	E	907	901	7.11
24	E	869	864	18.05
24	E	869	864	18.05
25	E	778	773	0.00
25	E	778	773	0.00
26	E	615	611	8.95
26	E	615	611	8.95
27	E	567	564	3.54
27	E	567	564	3.54

Unscaled Zero Point Vibrational Energy (zpe) 22482.8 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 22345.7 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.23200	0.23200	0.16295

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

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	2.185
B3	0.000	1.274	-0.144
B4	1.274	0.000	-0.144
B5	0.000	-1.274	-0.144
B6	-1.274	0.000	-0.144
H7	0.000	2.465	-0.008
H8	2.465	0.000	-0.008
H9	0.000	-2.465	-0.008
H10	-2.465	0.000	-0.008
H11	0.961	0.961	-1.057
H12	0.961	-0.961	-1.057
H13	-0.961	-0.961	-1.057
H14	-0.961	0.961	-1.057

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1949	1.7060	1.7060	1.7060	1.7060	2.6599	2.6599	2.6599	2.6599	2.4577	2.4577	2.4577	2.4577
H2	1.1949		2.6550	2.6550	2.6550	2.6550	3.2997	3.2997	3.2997	3.2997	3.5160	3.5160	3.5160	3.5160
B3	1.7060	2.6550		1.8021	2.5485	1.8021	1.1989	2.7786	3.7422	2.7786	1.3624	2.5986	2.5986	1.3624
B4	1.7060	2.6550	1.8021		1.8021	2.5485	2.7786	1.1989	2.7786	3.7422	1.3624	1.3624	2.5986	2.5986
B5	1.7060	2.6550	2.5485	1.8021		1.8021	3.7422	2.7786	1.1989	2.7786	2.5986	1.3624	1.3624	2.5986
B6	1.7060	2.6550	1.8021	2.5485	1.8021		2.7786	3.7422	2.7786	1.1989	2.5986	2.5986	1.3624	1.3624
H7	2.6599	3.2997	1.1989	2.7786	3.7422	2.7786		3.4867	4.9309	3.4867	2.0710	3.7099	3.7099	2.0710
H8	2.6599	3.2997	2.7786	1.1989	2.7786	3.7422	3.4867		3.4867	4.9309	2.0710	2.0710	3.7099	3.7099
H9	2.6599	3.2997	3.7422	2.7786	1.1989	2.7786	4.9309	3.4867		3.4867	3.7099	2.0710	2.0710	3.7099
H10	2.6599	3.2997	2.7786	3.7422	2.7786	1.1989	3.4867	4.9309	3.4867		3.7099	3.7099	2.0710	2.0710
H11	2.4577	3.5160	1.3624	1.3624	2.5986	2.5986	2.0710	2.0710	3.7099	3.7099		1.9215	2.7173	1.9215
H12	2.4577	3.5160	2.5986	1.3624	1.3624	2.5986	3.7099	2.0710	2.0710	3.7099	1.9215		1.9215	2.7173
H13	2.4577	3.5160	2.5986	2.5986	1.3624	1.3624	3.7099	3.7099	2.0710	2.0710	2.7173	1.9215		1.9215
H14	2.4577	3.5160	1.3624	2.5986	2.5986	1.3624	2.0710	3.7099	3.7099	2.0710	1.9215	2.7173	1.9215

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.119	B1	B3	B6	58.119
B1	B3	H7	131.808	B1	B3	H11	105.902
B1	B3	H14	105.902	B1	B4	B3	58.119
B1	B4	B5	58.119	B1	B4	H11	105.902
B1	B4	H12	105.902	B1	B5	B6	58.119
B1	B5	H9	131.808	B1	B5	H12	105.902
B1	B5	H13	105.902	B1	B6	H10	131.808
B1	B6	H13	105.902	B1	B6	H14	105.902
B2	B1	B3	131.675	B2	B1	B4	131.675
B2	B1	B5	131.675	B2	B1	B6	131.675
B3	B1	B4	63.763	B3	B1	B5	96.651
B3	B1	B6	63.763	B3	B4	B5	90.000
B3	B4	H8	134.631	B3	B4	H11	48.595
B3	B4	H12	109.628	B3	B6	B5	90.000
B3	B6	H10	134.631	B3	B6	H13	109.628
B3	B6	H14	48.595	B3	H11	B4	82.810
B3	H14	B6	82.810	B4	B1	B5	63.763
B4	B1	B6	96.651	B4	B3	B6	90.000
B4	B3	H7	134.631	B4	B3	H11	48.595
B4	B3	H14	109.628	B4	B5	B6	90.000
B4	B5	H9	134.631	B4	B5	H12	48.595
B4	B5	H13	109.628	B4	H12	B5	82.810
B5	B1	B6	63.763	B5	B4	H8	134.631
B5	B4	H11	109.628	B5	B4	H12	48.595
B5	B6	H10	134.631	B5	B6	H13	48.595
B5	B6	H14	109.628	B5	H13	B6	82.810
B6	B3	H7	134.631	B6	B3	H11	109.628
B6	B3	H14	48.595	B6	B5	H9	134.631
B6	B5	H12	109.628	B6	B5	H13	48.595
H7	B3	H11	107.744	H7	B3	H14	107.744
H8	B4	H11	107.744	H8	B4	H12	107.744
H9	B5	H12	107.744	H9	B5	H13	107.744
H10	B6	H13	107.744	H10	B6	H14	107.744

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.477
2	H	0.845
3	B	-2.224
4	B	-2.224
5	B	-2.224
6	B	-2.224
7	H	1.164
8	H	1.164
9	H	1.164
10	H	1.164
11	H	0.968
12	H	0.968
13	H	0.968
14	H	0.968

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	-2.207	2.207
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.651	0.000	0.000
y	0.000	-36.651	0.000
z	0.000	0.000	-36.397

Traceless
	x	y	z
x	-0.127	0.000	0.000
y	0.000	-0.127	0.000
z	0.000	0.000	0.254

Polar
3z²-r²	0.509
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	11.356	0.000	0.000
y	0.000	11.356	0.000
z	0.000	0.000	9.757

<r²> (average value of r²) Å²

<r²>	101.579
(<r²>)^1/2	10.079

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBEPBEultrafine/aug-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: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)