CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-129.621606
Energy at 298.15K	-129.631996
HF Energy	-129.621606
Nuclear repulsion energy	135.628299

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2666	2628	31.46
2	A₁	2655	2617	17.74
3	A₁	1973	1944	17.64
4	A₁	1136	1119	3.28
5	A₁	993	979	0.08
6	A₁	795	783	2.17
7	A₁	700	690	0.46
8	A₂	1423	1402	0.00
9	A₂	840	828	0.00
10	B₁	1928	1900	0.00
11	B₁	1003	989	0.00
12	B₁	765	754	0.00
13	B₁	612	603	0.00
14	B₂	2645	2606	0.00
15	B₂	1659	1635	0.00
16	B₂	787	775	0.00
17	B₂	713	703	0.00
18	B₂	483	476	0.00
19	E	2654	2615	125.96
19	E	2654	2615	125.96
20	E	1930	1902	23.73
20	E	1930	1902	23.73
21	E	1528	1506	64.11
21	E	1528	1506	64.11
22	E	1056	1040	1.90
22	E	1056	1040	1.90
23	E	926	912	5.48
23	E	926	912	5.48
24	E	896	883	22.89
24	E	896	883	22.89
25	E	794	783	0.04
25	E	794	783	0.04
26	E	624	615	9.93
26	E	624	615	9.93
27	E	580	571	4.20
27	E	580	571	4.20

Unscaled Zero Point Vibrational Energy (zpe) 22873.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 22543.9 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 B97D3/TZVP

A	B	C
0.23439	0.23439	0.16406

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.980
H2	0.000	0.000	2.167
B3	0.000	1.271	-0.144
B4	1.271	0.000	-0.144
B5	0.000	-1.271	-0.144
B6	-1.271	0.000	-0.144
H7	0.000	2.451	-0.002
H8	2.451	0.000	-0.002
H9	0.000	-2.451	-0.002
H10	-2.451	0.000	-0.002
H11	0.959	0.959	-1.046
H12	0.959	-0.959	-1.046
H13	-0.959	-0.959	-1.046
H14	-0.959	0.959	-1.046

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1866	1.6967	1.6967	1.6967	1.6967	2.6403	2.6403	2.6403	2.6403	2.4387	2.4387	2.4387	2.4387
H2	1.1866		2.6372	2.6372	2.6372	2.6372	3.2727	3.2727	3.2727	3.2727	3.4878	3.4878	3.4878	3.4878
B3	1.6967	2.6372		1.7972	2.5416	1.7972	1.1885	2.7644	3.7243	2.7644	1.3534	2.5900	2.5900	1.3534
B4	1.6967	2.6372	1.7972		1.7972	2.5416	2.7644	1.1885	2.7644	3.7243	1.3534	1.3534	2.5900	2.5900
B5	1.6967	2.6372	2.5416	1.7972		1.7972	3.7243	2.7644	1.1885	2.7644	2.5900	1.3534	1.3534	2.5900
B6	1.6967	2.6372	1.7972	2.5416	1.7972		2.7644	3.7243	2.7644	1.1885	2.5900	2.5900	1.3534	1.3534
H7	2.6403	3.2727	1.1885	2.7644	3.7243	2.7644		3.4660	4.9016	3.4660	2.0580	3.6933	3.6933	2.0580
H8	2.6403	3.2727	2.7644	1.1885	2.7644	3.7243	3.4660		3.4660	4.9016	2.0580	2.0580	3.6933	3.6933
H9	2.6403	3.2727	3.7243	2.7644	1.1885	2.7644	4.9016	3.4660		3.4660	3.6933	2.0580	2.0580	3.6933
H10	2.6403	3.2727	2.7644	3.7243	2.7644	1.1885	3.4660	4.9016	3.4660		3.6933	3.6933	2.0580	2.0580
H11	2.4387	3.4878	1.3534	1.3534	2.5900	2.5900	2.0580	2.0580	3.6933	3.6933		1.9187	2.7135	1.9187
H12	2.4387	3.4878	2.5900	1.3534	1.3534	2.5900	3.6933	2.0580	2.0580	3.6933	1.9187		1.9187	2.7135
H13	2.4387	3.4878	2.5900	2.5900	1.3534	1.3534	3.6933	3.6933	2.0580	2.0580	2.7135	1.9187		1.9187
H14	2.4387	3.4878	1.3534	2.5900	2.5900	1.3534	2.0580	3.6933	3.6933	2.0580	1.9187	2.7135	1.9187

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.020	B1	B3	B6	58.020
B1	B3	H7	131.646	B1	B3	H11	105.627
B1	B3	H14	105.627	B1	B4	B3	58.020
B1	B4	B5	58.020	B1	B4	H11	105.627
B1	B4	H12	105.627	B1	B5	B6	58.020
B1	B5	H9	131.646	B1	B5	H12	105.627
B1	B5	H13	105.627	B1	B6	H10	131.646
B1	B6	H13	105.627	B1	B6	H14	105.627
B2	B1	B3	131.496	B2	B1	B4	131.496
B2	B1	B5	131.496	B2	B1	B6	131.496
B3	B1	B4	63.960	B3	B1	B5	97.008
B3	B1	B6	63.960	B3	B4	B5	90.000
B3	B4	H8	134.592	B3	B4	H11	48.396
B3	B4	H12	109.787	B3	B6	B5	90.000
B3	B6	H10	134.592	B3	B6	H13	109.787
B3	B6	H14	48.396	B3	H11	B4	83.209
B3	H14	B6	83.209	B4	B1	B5	63.960
B4	B1	B6	97.008	B4	B3	B6	90.000
B4	B3	H7	134.592	B4	B3	H11	48.396
B4	B3	H14	109.787	B4	B5	B6	90.000
B4	B5	H9	134.592	B4	B5	H12	48.396
B4	B5	H13	109.787	B4	H12	B5	83.209
B5	B1	B6	63.960	B5	B4	H8	134.592
B5	B4	H11	109.787	B5	B4	H12	48.396
B5	B6	H10	134.592	B5	B6	H13	48.396
B5	B6	H14	109.787	B5	H13	B6	83.209
B6	B3	H7	134.592	B6	B3	H11	109.787
B6	B3	H14	48.396	B6	B5	H9	134.592
B6	B5	H12	109.787	B6	B5	H13	48.396
H7	B3	H11	107.945	H7	B3	H14	107.945
H8	B4	H11	107.945	H8	B4	H12	107.945
H9	B5	H12	107.945	H9	B5	H13	107.945
H10	B6	H13	107.945	H10	B6	H14	107.945

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	B	-0.150
2	H	-0.024
3	B	-0.108
4	B	-0.108
5	B	-0.108
6	B	-0.108
7	H	0.031
8	H	0.031
9	H	0.031
10	H	0.031
11	H	0.120
12	H	0.120
13	H	0.120
14	H	0.120

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	-2.201	2.201
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.513	0.000	0.000
y	0.000	-36.513	0.000
z	0.000	0.000	-36.288

Traceless
	x	y	z
x	-0.112	0.000	0.000
y	0.000	-0.112	0.000
z	0.000	0.000	0.225

Polar
3z²-r²	0.449
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	10.853	0.000	0.000
y	0.000	10.853	0.000
z	0.000	0.000	9.281

<r²> (average value of r²) Å²

<r²>	100.740
(<r²>)^1/2	10.037

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)