CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-129.487471
Energy at 298.15K	-129.497983
HF Energy	-129.487471
Nuclear repulsion energy	136.092796

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 PBE1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2738	2620	28.13
2	A₁	2722	2605	4.43
3	A₁	2027	1940	13.04
4	A₁	1149	1099	3.92
5	A₁	1008	964	0.70
6	A₁	821	785	2.41
7	A₁	717	687	0.22
8	A₂	1498	1433	0.00
9	A₂	868	830	0.00
10	B₁	1986	1901	0.00
11	B₁	1019	975	0.00
12	B₁	785	751	0.00
13	B₁	619	593	0.00
14	B₂	2709	2593	0.00
15	B₂	1712	1638	0.00
16	B₂	808	773	0.00
17	B₂	727	695	0.00
18	B₂	491	470	0.00
19	E	2718	2601	82.53
19	E	2718	2601	82.53
20	E	1986	1901	19.85
20	E	1986	1901	19.85
21	E	1581	1513	68.65
21	E	1581	1513	68.65
22	E	1065	1019	1.07
22	E	1065	1019	1.07
23	E	949	908	10.58
23	E	949	908	10.58
24	E	911	872	19.34
24	E	911	872	19.34
25	E	809	774	0.03
25	E	809	774	0.03
26	E	646	618	10.60
26	E	646	618	10.60
27	E	596	570	2.25
27	E	596	570	2.25

Unscaled Zero Point Vibrational Energy (zpe) 23462.5 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 22453.6 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 PBE1PBE/6-31G(2df,p)

A	B	C
0.23574	0.23574	0.16560

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

Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.985
H2	0.000	0.000	2.167
B3	0.000	1.265	-0.142
B4	1.265	0.000	-0.142
B5	0.000	-1.265	-0.142
B6	-1.265	0.000	-0.142
H7	0.000	2.443	-0.016
H8	2.443	0.000	-0.016
H9	0.000	-2.443	-0.016
H10	-2.443	0.000	-0.016
H11	0.952	0.952	-1.044
H12	0.952	-0.952	-1.044
H13	-0.952	-0.952	-1.044
H14	-0.952	0.952	-1.044

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1822	1.6943	1.6943	1.6943	1.6943	2.6406	2.6406	2.6406	2.6406	2.4351	2.4351	2.4351	2.4351
H2	1.1822		2.6333	2.6333	2.6333	2.6333	3.2769	3.2769	3.2769	3.2769	3.4822	3.4822	3.4822	3.4822
B3	1.6943	2.6333		1.7885	2.5293	1.7885	1.1855	2.7542	3.7102	2.7542	1.3479	2.5750	2.5750	1.3479
B4	1.6943	2.6333	1.7885		1.7885	2.5293	2.7542	1.1855	2.7542	3.7102	1.3479	1.3479	2.5750	2.5750
B5	1.6943	2.6333	2.5293	1.7885		1.7885	3.7102	2.7542	1.1855	2.7542	2.5750	1.3479	1.3479	2.5750
B6	1.6943	2.6333	1.7885	2.5293	1.7885		2.7542	3.7102	2.7542	1.1855	2.5750	2.5750	1.3479	1.3479
H7	2.6406	3.2769	1.1855	2.7542	3.7102	2.7542		3.4555	4.8868	3.4555	2.0464	3.6727	3.6727	2.0464
H8	2.6406	3.2769	2.7542	1.1855	2.7542	3.7102	3.4555		3.4555	4.8868	2.0464	2.0464	3.6727	3.6727
H9	2.6406	3.2769	3.7102	2.7542	1.1855	2.7542	4.8868	3.4555		3.4555	3.6727	2.0464	2.0464	3.6727
H10	2.6406	3.2769	2.7542	3.7102	2.7542	1.1855	3.4555	4.8868	3.4555		3.6727	3.6727	2.0464	2.0464
H11	2.4351	3.4822	1.3479	1.3479	2.5750	2.5750	2.0464	2.0464	3.6727	3.6727		1.9033	2.6916	1.9033
H12	2.4351	3.4822	2.5750	1.3479	1.3479	2.5750	3.6727	2.0464	2.0464	3.6727	1.9033		1.9033	2.6916
H13	2.4351	3.4822	2.5750	2.5750	1.3479	1.3479	3.6727	3.6727	2.0464	2.0464	2.6916	1.9033		1.9033
H14	2.4351	3.4822	1.3479	2.5750	2.5750	1.3479	2.0464	3.6727	3.6727	2.0464	1.9033	2.6916	1.9033

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.144	B1	B3	B6	58.144
B1	B3	H7	132.169	B1	B3	H11	105.780
B1	B3	H14	105.780	B1	B4	B3	58.144
B1	B4	B5	58.144	B1	B4	H11	105.780
B1	B4	H12	105.780	B1	B5	B6	58.144
B1	B5	H9	132.169	B1	B5	H12	105.780
B1	B5	H13	105.780	B1	B6	H10	132.169
B1	B6	H13	105.780	B1	B6	H14	105.780
B2	B1	B3	131.720	B2	B1	B4	131.720
B2	B1	B5	131.720	B2	B1	B6	131.720
B3	B1	B4	63.712	B3	B1	B5	96.560
B3	B1	B6	63.712	B3	B4	B5	90.000
B3	B4	H8	134.675	B3	B4	H11	48.440
B3	B4	H12	109.574	B3	B6	B5	90.000
B3	B6	H10	134.675	B3	B6	H13	109.574
B3	B6	H14	48.440	B3	H11	B4	83.121
B3	H14	B6	83.121	B4	B1	B5	63.712
B4	B1	B6	96.560	B4	B3	B6	90.000
B4	B3	H7	134.675	B4	B3	H11	48.440
B4	B3	H14	109.574	B4	B5	B6	90.000
B4	B5	H9	134.675	B4	B5	H12	48.440
B4	B5	H13	109.574	B4	H12	B5	83.121
B5	B1	B6	63.712	B5	B4	H8	134.675
B5	B4	H11	109.574	B5	B4	H12	48.440
B5	B6	H10	134.675	B5	B6	H13	48.440
B5	B6	H14	109.574	B5	H13	B6	83.121
B6	B3	H7	134.675	B6	B3	H11	109.574
B6	B3	H14	48.440	B6	B5	H9	134.675
B6	B5	H12	109.574	B6	B5	H13	48.440
H7	B3	H11	107.585	H7	B3	H14	107.585
H8	B4	H11	107.585	H8	B4	H12	107.585
H9	B5	H12	107.585	H9	B5	H13	107.585
H10	B6	H13	107.585	H10	B6	H14	107.585

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	B	0.089
2	H	0.005
3	B	-0.214
4	B	-0.214
5	B	-0.214
6	B	-0.214
7	H	0.035
8	H	0.035
9	H	0.035
10	H	0.035
11	H	0.155
12	H	0.155
13	H	0.155
14	H	0.155

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	-2.323	2.323
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.547	0.000	0.000
y	0.000	-35.547	0.000
z	0.000	0.000	-35.206

Traceless
	x	y	z
x	-0.171	0.000	0.000
y	0.000	-0.171	0.000
z	0.000	0.000	0.341

Polar
3z²-r²	0.682
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	9.878	0.000	0.000
y	0.000	9.878	0.000
z	0.000	0.000	8.206

<r²> (average value of r²) Å²

<r²>	99.561
(<r²>)^1/2	9.978

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBE1PBE/6-31G(2df,p)

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: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)