CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-129.500647
Energy at 298.15K	-129.511164
HF Energy	-129.500647
Nuclear repulsion energy	136.117999

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2719	2609	29.88
2	A₁	2706	2596	9.73
3	A₁	2019	1937	12.74
4	A₁	1149	1103	3.97
5	A₁	1005	965	0.28
6	A₁	818	785	2.03
7	A₁	713	684	0.52
8	A₂	1487	1426	0.00
9	A₂	863	828	0.00
10	B₁	1979	1899	0.00
11	B₁	1015	974	0.00
12	B₁	780	749	0.00
13	B₁	620	594	0.00
14	B₂	2694	2584	0.00
15	B₂	1700	1631	0.00
16	B₂	806	773	0.00
17	B₂	728	698	0.00
18	B₂	491	471	0.00
19	E	2703	2593	99.09
19	E	2703	2593	99.09
20	E	1978	1898	18.69
20	E	1978	1898	18.69
21	E	1571	1507	72.36
21	E	1571	1507	72.36
22	E	1064	1021	1.23
22	E	1064	1021	1.23
23	E	946	908	9.67
23	E	946	908	9.67
24	E	909	872	19.85
24	E	909	872	19.85
25	E	807	774	0.04
25	E	807	774	0.04
26	E	643	617	11.30
26	E	643	617	11.30
27	E	595	571	2.25
27	E	595	571	2.25

Unscaled Zero Point Vibrational Energy (zpe) 23362.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 22414.2 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/6-311G**

A	B	C
0.23593	0.23593	0.16559

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.982
H2	0.000	0.000	2.165
B3	0.000	1.265	-0.143
B4	1.265	0.000	-0.143
B5	0.000	-1.265	-0.143
B6	-1.265	0.000	-0.143
H7	0.000	2.442	-0.011
H8	2.442	0.000	-0.011
H9	0.000	-2.442	-0.011
H10	-2.442	0.000	-0.011
H11	0.953	0.953	-1.045
H12	0.953	-0.953	-1.045
H13	-0.953	-0.953	-1.045
H14	-0.953	0.953	-1.045

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1822	1.6926	1.6926	1.6926	1.6926	2.6366	2.6366	2.6366	2.6366	2.4345	2.4345	2.4345	2.4345
H2	1.1822		2.6311	2.6311	2.6311	2.6311	3.2707	3.2707	3.2707	3.2707	3.4811	3.4811	3.4811	3.4811
B3	1.6926	2.6311		1.7885	2.5293	1.7885	1.1850	2.7535	3.7093	2.7535	1.3489	2.5769	2.5769	1.3489
B4	1.6926	2.6311	1.7885		1.7885	2.5293	2.7535	1.1850	2.7535	3.7093	1.3489	1.3489	2.5769	2.5769
B5	1.6926	2.6311	2.5293	1.7885		1.7885	3.7093	2.7535	1.1850	2.7535	2.5769	1.3489	1.3489	2.5769
B6	1.6926	2.6311	1.7885	2.5293	1.7885		2.7535	3.7093	2.7535	1.1850	2.5769	2.5769	1.3489	1.3489
H7	2.6366	3.2707	1.1850	2.7535	3.7093	2.7535		3.4540	4.8847	3.4540	2.0484	3.6750	3.6750	2.0484
H8	2.6366	3.2707	2.7535	1.1850	2.7535	3.7093	3.4540		3.4540	4.8847	2.0484	2.0484	3.6750	3.6750
H9	2.6366	3.2707	3.7093	2.7535	1.1850	2.7535	4.8847	3.4540		3.4540	3.6750	2.0484	2.0484	3.6750
H10	2.6366	3.2707	2.7535	3.7093	2.7535	1.1850	3.4540	4.8847	3.4540		3.6750	3.6750	2.0484	2.0484
H11	2.4345	3.4811	1.3489	1.3489	2.5769	2.5769	2.0484	2.0484	3.6750	3.6750		1.9060	2.6955	1.9060
H12	2.4345	3.4811	2.5769	1.3489	1.3489	2.5769	3.6750	2.0484	2.0484	3.6750	1.9060		1.9060	2.6955
H13	2.4345	3.4811	2.5769	2.5769	1.3489	1.3489	3.6750	3.6750	2.0484	2.0484	2.6955	1.9060		1.9060
H14	2.4345	3.4811	1.3489	2.5769	2.5769	1.3489	2.0484	3.6750	3.6750	2.0484	1.9060	2.6955	1.9060

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.108	B1	B3	B6	58.108
B1	B3	H7	131.959	B1	B3	H11	105.783
B1	B3	H14	105.783	B1	B4	B3	58.108
B1	B4	B5	58.108	B1	B4	H11	105.783
B1	B4	H12	105.783	B1	B5	B6	58.108
B1	B5	H9	131.959	B1	B5	H12	105.783
B1	B5	H13	105.783	B1	B6	H10	131.959
B1	B6	H13	105.783	B1	B6	H14	105.783
B2	B1	B3	131.655	B2	B1	B4	131.655
B2	B1	B5	131.655	B2	B1	B6	131.655
B3	B1	B4	63.784	B3	B1	B5	96.690
B3	B1	B6	63.784	B3	B4	B5	90.000
B3	B4	H8	134.646	B3	B4	H11	48.476
B3	B4	H12	109.644	B3	B6	B5	90.000
B3	B6	H10	134.646	B3	B6	H13	109.644
B3	B6	H14	48.476	B3	H11	B4	83.048
B3	H14	B6	83.048	B4	B1	B5	63.784
B4	B1	B6	96.690	B4	B3	B6	90.000
B4	B3	H7	134.646	B4	B3	H11	48.476
B4	B3	H14	109.644	B4	B5	B6	90.000
B4	B5	H9	134.646	B4	B5	H12	48.476
B4	B5	H13	109.644	B4	H12	B5	83.048
B5	B1	B6	63.784	B5	B4	H8	134.646
B5	B4	H11	109.644	B5	B4	H12	48.476
B5	B6	H10	134.646	B5	B6	H13	48.476
B5	B6	H14	109.644	B5	H13	B6	83.048
B6	B3	H7	134.646	B6	B3	H11	109.644
B6	B3	H14	48.476	B6	B5	H9	134.646
B6	B5	H12	109.644	B6	B5	H13	48.476
H7	B3	H11	107.699	H7	B3	H14	107.699
H8	B4	H11	107.699	H8	B4	H12	107.699
H9	B5	H12	107.699	H9	B5	H13	107.699
H10	B6	H13	107.699	H10	B6	H14	107.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	B	-0.256
2	H	-0.028
3	B	-0.113
4	B	-0.113
5	B	-0.113
6	B	-0.113
7	H	0.048
8	H	0.048
9	H	0.048
10	H	0.048
11	H	0.137
12	H	0.137
13	H	0.137
14	H	0.137

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	-36.192	0.000	0.000
y	0.000	-36.192	0.000
z	0.000	0.000	-36.058

Traceless
	x	y	z
x	-0.067	0.000	0.000
y	0.000	-0.067	0.000
z	0.000	0.000	0.134

Polar
3z²-r²	0.268
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	10.557	0.000	0.000
y	0.000	10.557	0.000
z	0.000	0.000	8.994

<r²> (average value of r²) Å²

<r²>	99.976
(<r²>)^1/2	9.999

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBE1PBE/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)