CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-129.598808
Energy at 298.15K	-129.609380
HF Energy	-129.598808
Nuclear repulsion energy	136.398383

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2789	2651	6.17
2	A₁	2769	2631	29.50
3	A₁	2049	1948	21.87
4	A₁	1181	1123	8.50
5	A₁	1026	975	0.83
6	A₁	827	786	3.65
7	A₁	726	690	0.47
8	A₂	1511	1436	0.00
9	A₂	865	822	0.00
10	B₁	2005	1906	0.00
11	B₁	1043	991	0.00
12	B₁	799	759	0.00
13	B₁	630	599	0.00
14	B₂	2772	2635	0.00
15	B₂	1739	1653	0.00
16	B₂	819	778	0.00
17	B₂	730	694	0.00
18	B₂	497	473	0.00
19	E	2781	2643	94.88
19	E	2781	2643	94.88
20	E	2007	1907	27.11
20	E	2007	1907	27.11
21	E	1605	1526	85.38
21	E	1605	1526	85.38
22	E	1100	1045	3.62
22	E	1100	1045	3.62
23	E	961	914	10.26
23	E	961	914	10.26
24	E	926	880	19.72
24	E	926	880	19.72
25	E	814	774	0.16
25	E	814	774	0.16
26	E	654	622	9.71
26	E	654	622	9.71
27	E	603	573	3.45
27	E	603	573	3.45

Unscaled Zero Point Vibrational Energy (zpe) 23838.7 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 22656.3 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 M06-2X/6-31G**

A	B	C
0.23663	0.23663	0.16621

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.983
H2	0.000	0.000	2.163
B3	0.000	1.263	-0.143
B4	1.263	0.000	-0.143
B5	0.000	-1.263	-0.143
B6	-1.263	0.000	-0.143
H7	0.000	2.438	-0.015
H8	2.438	0.000	-0.015
H9	0.000	-2.438	-0.015
H10	-2.438	0.000	-0.015
H11	0.946	0.946	-1.040
H12	0.946	-0.946	-1.040
H13	-0.946	-0.946	-1.040
H14	-0.946	0.946	-1.040

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1794	1.6925	1.6925	1.6925	1.6925	2.6339	2.6339	2.6339	2.6339	2.4254	2.4254	2.4254	2.4254
H2	1.1794		2.6292	2.6292	2.6292	2.6292	3.2684	3.2684	3.2684	3.2684	3.4708	3.4708	3.4708	3.4708
B3	1.6925	2.6292		1.7863	2.5262	1.7863	1.1814	2.7484	3.7029	2.7484	1.3414	2.5646	2.5646	1.3414
B4	1.6925	2.6292	1.7863		1.7863	2.5262	2.7484	1.1814	2.7484	3.7029	1.3414	1.3414	2.5646	2.5646
B5	1.6925	2.6292	2.5262	1.7863		1.7863	3.7029	2.7484	1.1814	2.7484	2.5646	1.3414	1.3414	2.5646
B6	1.6925	2.6292	1.7863	2.5262	1.7863		2.7484	3.7029	2.7484	1.1814	2.5646	2.5646	1.3414	1.3414
H7	2.6339	3.2684	1.1814	2.7484	3.7029	2.7484		3.4472	4.8751	3.4472	2.0424	3.6595	3.6595	2.0424
H8	2.6339	3.2684	2.7484	1.1814	2.7484	3.7029	3.4472		3.4472	4.8751	2.0424	2.0424	3.6595	3.6595
H9	2.6339	3.2684	3.7029	2.7484	1.1814	2.7484	4.8751	3.4472		3.4472	3.6595	2.0424	2.0424	3.6595
H10	2.6339	3.2684	2.7484	3.7029	2.7484	1.1814	3.4472	4.8751	3.4472		3.6595	3.6595	2.0424	2.0424
H11	2.4254	3.4708	1.3414	1.3414	2.5646	2.5646	2.0424	2.0424	3.6595	3.6595		1.8913	2.6747	1.8913
H12	2.4254	3.4708	2.5646	1.3414	1.3414	2.5646	3.6595	2.0424	2.0424	3.6595	1.8913		1.8913	2.6747
H13	2.4254	3.4708	2.5646	2.5646	1.3414	1.3414	3.6595	3.6595	2.0424	2.0424	2.6747	1.8913		1.8913
H14	2.4254	3.4708	1.3414	2.5646	2.5646	1.3414	2.0424	3.6595	3.6595	2.0424	1.8913	2.6747	1.8913

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.148	B1	B3	B6	58.148
B1	B3	H7	132.026	B1	B3	H11	105.569
B1	B3	H14	105.569	B1	B4	B3	58.148
B1	B4	B5	58.148	B1	B4	H11	105.569
B1	B4	H12	105.569	B1	B5	B6	58.148
B1	B5	H9	132.026	B1	B5	H12	105.569
B1	B5	H13	105.569	B1	B6	H10	132.026
B1	B6	H13	105.569	B1	B6	H14	105.569
B2	B1	B3	131.728	B2	B1	B4	131.728
B2	B1	B5	131.728	B2	B1	B6	131.728
B3	B1	B4	63.703	B3	B1	B5	96.544
B3	B1	B6	63.703	B3	B4	B5	90.000
B3	B4	H8	134.661	B3	B4	H11	48.254
B3	B4	H12	109.338	B3	B6	B5	90.000
B3	B6	H10	134.661	B3	B6	H13	109.338
B3	B6	H14	48.254	B3	H11	B4	83.491
B3	H14	B6	83.491	B4	B1	B5	63.703
B4	B1	B6	96.544	B4	B3	B6	90.000
B4	B3	H7	134.661	B4	B3	H11	48.254
B4	B3	H14	109.338	B4	B5	B6	90.000
B4	B5	H9	134.661	B4	B5	H12	48.254
B4	B5	H13	109.338	B4	H12	B5	83.491
B5	B1	B6	63.703	B5	B4	H8	134.661
B5	B4	H11	109.338	B5	B4	H12	48.254
B5	B6	H10	134.661	B5	B6	H13	48.254
B5	B6	H14	109.338	B5	H13	B6	83.491
B6	B3	H7	134.661	B6	B3	H11	109.338
B6	B3	H14	48.254	B6	B5	H9	134.661
B6	B5	H12	109.338	B6	B5	H13	48.254
H7	B3	H11	107.938	H7	B3	H14	107.938
H8	B4	H11	107.938	H8	B4	H12	107.938
H9	B5	H12	107.938	H9	B5	H13	107.938
H10	B6	H13	107.938	H10	B6	H14	107.938

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	B	0.118
2	H	0.014
3	B	-0.122
4	B	-0.122
5	B	-0.122
6	B	-0.122
7	H	0.040
8	H	0.040
9	H	0.040
10	H	0.040
11	H	0.048
12	H	0.048
13	H	0.048
14	H	0.048

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	-2.215	2.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.633	0.000	0.000
y	0.000	-35.633	0.000
z	0.000	0.000	-35.643

Traceless
	x	y	z
x	0.005	0.000	0.000
y	0.000	0.005	0.000
z	0.000	0.000	-0.010

Polar
3z²-r²	-0.019
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	9.662	0.000	0.000
y	0.000	9.662	0.000
z	0.000	0.000	8.061

<r²> (average value of r²) Å²

<r²>	99.338
(<r²>)^1/2	9.967

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: M06-2X/6-31G**

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: M06-2X/6-31G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)