CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-129.646644
Energy at 298.15K	-129.657140
HF Energy	-129.646644
Nuclear repulsion energy	136.096180

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2716	2592	22.05
2	A₁	2701	2578	24.36
3	A₁	2020	1928	16.25
4	A₁	1167	1114	3.78
5	A₁	1014	967	0.27
6	A₁	820	782	2.41
7	A₁	713	681	0.44
8	A₂	1473	1405	0.00
9	A₂	857	818	0.00
10	B₁	1982	1892	0.00
11	B₁	1022	975	0.00
12	B₁	777	741	0.00
13	B₁	621	593	0.00
14	B₂	2693	2570	0.00
15	B₂	1700	1622	0.00
16	B₂	810	773	0.00
17	B₂	727	694	0.00
18	B₂	492	470	0.00
19	E	2702	2579	112.79
19	E	2702	2579	112.79
20	E	1980	1890	23.74
20	E	1980	1890	23.74
21	E	1568	1497	77.39
21	E	1568	1497	77.39
22	E	1083	1033	1.81
22	E	1083	1033	1.81
23	E	948	905	11.19
23	E	948	905	11.19
24	E	909	868	21.36
24	E	909	868	21.36
25	E	807	771	0.11
25	E	807	771	0.11
26	E	643	614	12.51
26	E	643	614	12.51
27	E	593	566	1.89
27	E	593	566	1.89

Unscaled Zero Point Vibrational Energy (zpe) 23384.7 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 22318.4 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 mPW1PW91/6-311G*

A	B	C
0.23590	0.23590	0.16539

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.981
H2	0.000	0.000	2.164
B3	0.000	1.266	-0.142
B4	1.266	0.000	-0.142
B5	0.000	-1.266	-0.142
B6	-1.266	0.000	-0.142
H7	0.000	2.443	-0.012
H8	2.443	0.000	-0.012
H9	0.000	-2.443	-0.012
H10	-2.443	0.000	-0.012
H11	0.953	0.953	-1.044
H12	0.953	-0.953	-1.044
H13	-0.953	-0.953	-1.044
H14	-0.953	0.953	-1.044

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1833	1.6918	1.6918	1.6918	1.6918	2.6369	2.6369	2.6369	2.6369	2.4326	2.4326	2.4326	2.4326
H2	1.1833		2.6304	2.6304	2.6304	2.6304	3.2714	3.2714	3.2714	3.2714	3.4800	3.4800	3.4800	3.4800
B3	1.6918	2.6304		1.7899	2.5313	1.7899	1.1846	2.7545	3.7110	2.7545	1.3492	2.5779	2.5779	1.3492
B4	1.6918	2.6304	1.7899		1.7899	2.5313	2.7545	1.1846	2.7545	3.7110	1.3492	1.3492	2.5779	2.5779
B5	1.6918	2.6304	2.5313	1.7899		1.7899	3.7110	2.7545	1.1846	2.7545	2.5779	1.3492	1.3492	2.5779
B6	1.6918	2.6304	1.7899	2.5313	1.7899		2.7545	3.7110	2.7545	1.1846	2.5779	2.5779	1.3492	1.3492
H7	2.6369	3.2714	1.1846	2.7545	3.7110	2.7545		3.4550	4.8861	3.4550	2.0481	3.6754	3.6754	2.0481
H8	2.6369	3.2714	2.7545	1.1846	2.7545	3.7110	3.4550		3.4550	4.8861	2.0481	2.0481	3.6754	3.6754
H9	2.6369	3.2714	3.7110	2.7545	1.1846	2.7545	4.8861	3.4550		3.4550	3.6754	2.0481	2.0481	3.6754
H10	2.6369	3.2714	2.7545	3.7110	2.7545	1.1846	3.4550	4.8861	3.4550		3.6754	3.6754	2.0481	2.0481
H11	2.4326	3.4800	1.3492	1.3492	2.5779	2.5779	2.0481	2.0481	3.6754	3.6754		1.9062	2.6957	1.9062
H12	2.4326	3.4800	2.5779	1.3492	1.3492	2.5779	3.6754	2.0481	2.0481	3.6754	1.9062		1.9062	2.6957
H13	2.4326	3.4800	2.5779	2.5779	1.3492	1.3492	3.6754	3.6754	2.0481	2.0481	2.6957	1.9062		1.9062
H14	2.4326	3.4800	1.3492	2.5779	2.5779	1.3492	2.0481	3.6754	3.6754	2.0481	1.9062	2.6957	1.9062

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.063	B1	B3	B6	58.063
B1	B3	H7	132.115	B1	B3	H11	105.695
B1	B3	H14	105.695	B1	B4	B3	58.063
B1	B4	B5	58.063	B1	B4	H11	105.695
B1	B4	H12	105.695	B1	B5	B6	58.063
B1	B5	H9	132.115	B1	B5	H12	105.695
B1	B5	H13	105.695	B1	B6	H10	132.115
B1	B6	H13	105.695	B1	B6	H14	105.695
B2	B1	B3	131.574	B2	B1	B4	131.574
B2	B1	B5	131.574	B2	B1	B6	131.574
B3	B1	B4	63.874	B3	B1	B5	96.852
B3	B1	B6	63.874	B3	B4	B5	90.000
B3	B4	H8	134.654	B3	B4	H11	48.447
B3	B4	H12	109.614	B3	B6	B5	90.000
B3	B6	H10	134.654	B3	B6	H13	109.614
B3	B6	H14	48.447	B3	H11	B4	83.106
B3	H14	B6	83.106	B4	B1	B5	63.874
B4	B1	B6	96.852	B4	B3	B6	90.000
B4	B3	H7	134.654	B4	B3	H11	48.447
B4	B3	H14	109.614	B4	B5	B6	90.000
B4	B5	H9	134.654	B4	B5	H12	48.447
B4	B5	H13	109.614	B4	H12	B5	83.106
B5	B1	B6	63.874	B5	B4	H8	134.654
B5	B4	H11	109.614	B5	B4	H12	48.447
B5	B6	H10	134.654	B5	B6	H13	48.447
B5	B6	H14	109.614	B5	H13	B6	83.106
B6	B3	H7	134.654	B6	B3	H11	109.614
B6	B3	H14	48.447	B6	B5	H9	134.654
B6	B5	H12	109.614	B6	B5	H13	48.447
H7	B3	H11	107.686	H7	B3	H14	107.686
H8	B4	H11	107.686	H8	B4	H12	107.686
H9	B5	H12	107.686	H9	B5	H13	107.686
H10	B6	H13	107.686	H10	B6	H14	107.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	B	-0.422
2	H	0.036
3	B	-0.237
4	B	-0.237
5	B	-0.237
6	B	-0.237
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106
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	-2.304	2.304
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.207	0.000	0.000
y	0.000	-36.207	0.000
z	0.000	0.000	-36.108

Traceless
	x	y	z
x	-0.049	0.000	0.000
y	0.000	-0.049	0.000
z	0.000	0.000	0.099

Polar
3z²-r²	0.198
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	10.425	0.000	0.000
y	0.000	10.425	0.000
z	0.000	0.000	8.896

<r²> (average value of r²) Å²

<r²>	100.031
(<r²>)^1/2	10.002

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)