CCCBDB calculation results Page

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

Energy calculated at M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-129.639905
Energy at 298.15K	-129.650485
HF Energy	-129.639905
Nuclear repulsion energy	136.710978

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2773	2651	3.65
2	A₁	2748	2626	34.36
3	A₁	2046	1955	13.51
4	A₁	1168	1116	4.50
5	A₁	1019	974	0.24
6	A₁	823	787	2.64
7	A₁	723	691	0.39
8	A₂	1512	1445	0.00
9	A₂	854	816	0.00
10	B₁	1999	1910	0.00
11	B₁	1033	987	0.00
12	B₁	793	758	0.00
13	B₁	623	595	0.00
14	B₂	2757	2635	0.00
15	B₂	1747	1670	0.00
16	B₂	817	781	0.00
17	B₂	728	696	0.00
18	B₂	493	472	0.00
19	E	2765	2643	103.61
19	E	2765	2643	103.61
20	E	2001	1913	21.00
20	E	2001	1913	21.00
21	E	1613	1541	88.44
21	E	1613	1541	88.44
22	E	1084	1036	3.58
22	E	1084	1036	3.58
23	E	953	911	12.81
23	E	953	911	12.81
24	E	918	878	20.17
24	E	918	878	20.17
25	E	806	771	0.13
25	E	806	771	0.13
26	E	652	623	10.46
26	E	652	623	10.46
27	E	599	572	4.26
27	E	599	572	4.26

Unscaled Zero Point Vibrational Energy (zpe) 23718.6 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 22667.8 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/aug-cc-pVTZ

A	B	C
0.23767	0.23767	0.16709

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

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	2.159
B3	0.000	1.260	-0.143
B4	1.260	0.000	-0.143
B5	0.000	-1.260	-0.143
B6	-1.260	0.000	-0.143
H7	0.000	2.431	-0.014
H8	2.431	0.000	-0.014
H9	0.000	-2.431	-0.014
H10	-2.431	0.000	-0.014
H11	0.945	0.945	-1.038
H12	0.945	-0.945	-1.038
H13	-0.945	-0.945	-1.038
H14	-0.945	0.945	-1.038

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1761	1.6896	1.6896	1.6896	1.6896	2.6271	2.6271	2.6271	2.6271	2.4222	2.4222	2.4222	2.4222
H2	1.1761		2.6243	2.6243	2.6243	2.6243	3.2604	3.2604	3.2604	3.2604	3.4646	3.4646	3.4646	3.4646
B3	1.6896	2.6243		1.7815	2.5194	1.7815	1.1780	2.7407	3.6926	2.7407	1.3386	2.5596	2.5596	1.3386
B4	1.6896	2.6243	1.7815		1.7815	2.5194	2.7407	1.1780	2.7407	3.6926	1.3386	1.3386	2.5596	2.5596
B5	1.6896	2.6243	2.5194	1.7815		1.7815	3.6926	2.7407	1.1780	2.7407	2.5596	1.3386	1.3386	2.5596
B6	1.6896	2.6243	1.7815	2.5194	1.7815		2.7407	3.6926	2.7407	1.1780	2.5596	2.5596	1.3386	1.3386
H7	2.6271	3.2604	1.1780	2.7407	3.6926	2.7407		3.4374	4.8612	3.4374	2.0367	3.6513	3.6513	2.0367
H8	2.6271	3.2604	2.7407	1.1780	2.7407	3.6926	3.4374		3.4374	4.8612	2.0367	2.0367	3.6513	3.6513
H9	2.6271	3.2604	3.6926	2.7407	1.1780	2.7407	4.8612	3.4374		3.4374	3.6513	2.0367	2.0367	3.6513
H10	2.6271	3.2604	2.7407	3.6926	2.7407	1.1780	3.4374	4.8612	3.4374		3.6513	3.6513	2.0367	2.0367
H11	2.4222	3.4646	1.3386	1.3386	2.5596	2.5596	2.0367	2.0367	3.6513	3.6513		1.8893	2.6718	1.8893
H12	2.4222	3.4646	2.5596	1.3386	1.3386	2.5596	3.6513	2.0367	2.0367	3.6513	1.8893		1.8893	2.6718
H13	2.4222	3.4646	2.5596	2.5596	1.3386	1.3386	3.6513	3.6513	2.0367	2.0367	2.6718	1.8893		1.8893
H14	2.4222	3.4646	1.3386	2.5596	2.5596	1.3386	2.0367	3.6513	3.6513	2.0367	1.8893	2.6718	1.8893

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.184	B1	B3	B6	58.184
B1	B3	H7	131.915	B1	B3	H11	105.656
B1	B3	H14	105.656	B1	B4	B3	58.184
B1	B4	B5	58.184	B1	B4	H11	105.656
B1	B4	H12	105.656	B1	B5	B6	58.184
B1	B5	H9	131.915	B1	B5	H12	105.656
B1	B5	H13	105.656	B1	B6	H10	131.915
B1	B6	H13	105.656	B1	B6	H14	105.656
B2	B1	B3	131.792	B2	B1	B4	131.792
B2	B1	B5	131.792	B2	B1	B6	131.792
B3	B1	B4	63.632	B3	B1	B5	96.415
B3	B1	B6	63.632	B3	B4	B5	90.000
B3	B4	H8	134.656	B3	B4	H11	48.284
B3	B4	H12	109.424	B3	B6	B5	90.000
B3	B6	H10	134.656	B3	B6	H13	109.424
B3	B6	H14	48.284	B3	H11	B4	83.432
B3	H14	B6	83.432	B4	B1	B5	63.632
B4	B1	B6	96.415	B4	B3	B6	90.000
B4	B3	H7	134.656	B4	B3	H11	48.284
B4	B3	H14	109.424	B4	B5	B6	90.000
B4	B5	H9	134.656	B4	B5	H12	48.284
B4	B5	H13	109.424	B4	H12	B5	83.432
B5	B1	B6	63.632	B5	B4	H8	134.656
B5	B4	H11	109.424	B5	B4	H12	48.284
B5	B6	H10	134.656	B5	B6	H13	48.284
B5	B6	H14	109.424	B5	H13	B6	83.432
B6	B3	H7	134.656	B6	B3	H11	109.424
B6	B3	H14	48.284	B6	B5	H9	134.656
B6	B5	H12	109.424	B6	B5	H13	48.284
H7	B3	H11	107.891	H7	B3	H14	107.891
H8	B4	H11	107.891	H8	B4	H12	107.891
H9	B5	H12	107.891	H9	B5	H13	107.891
H10	B6	H13	107.891	H10	B6	H14	107.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	B	-0.338
2	H	-0.172
3	B	0.300
4	B	0.300
5	B	0.300
6	B	0.300
7	H	-0.154
8	H	-0.154
9	H	-0.154
10	H	-0.154
11	H	-0.018
12	H	-0.018
13	H	-0.018
14	H	-0.018

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	-2.255	2.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.159	0.000	0.000
y	0.000	-36.159	0.000
z	0.000	0.000	-36.124

Traceless
	x	y	z
x	-0.018	0.000	0.000
y	0.000	-0.018	0.000
z	0.000	0.000	0.035

Polar
3z²-r²	0.070
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	10.543	0.000	0.000
y	0.000	10.543	0.000
z	0.000	0.000	9.141

<r²> (average value of r²) Å²

<r²>	99.293
(<r²>)^1/2	9.965

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: M06-2X/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)