CCCBDB calculation results Page

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

Energy calculated at B3PW91/Def2TZVPP

	hartrees
Energy at 0K	-129.663105
Energy at 298.15K	-129.673604
HF Energy	-129.663105
Nuclear repulsion energy	136.307015

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 B3PW91/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2714	2714	25.24
2	A₁	2702	2702	16.38
3	A₁	2013	2013	13.38
4	A₁	1147	1147	2.92
5	A₁	1005	1005	0.18
6	A₁	815	815	1.86
7	A₁	713	713	0.39
8	A₂	1482	1482	0.00
9	A₂	867	867	0.00
10	B₁	1970	1970	0.00
11	B₁	1020	1020	0.00
12	B₁	775	775	0.00
13	B₁	622	622	0.00
14	B₂	2692	2692	0.00
15	B₂	1705	1705	0.00
16	B₂	808	808	0.00
17	B₂	724	724	0.00
18	B₂	488	488	0.00
19	E	2701	2701	101.49
19	E	2701	2701	101.49
20	E	1971	1971	18.93
20	E	1971	1971	18.93
21	E	1574	1574	70.49
21	E	1574	1574	70.49
22	E	1066	1066	1.60
22	E	1066	1066	1.60
23	E	945	945	11.09
23	E	945	945	11.09
24	E	912	912	19.33
24	E	912	912	19.33
25	E	805	805	0.01
25	E	805	805	0.01
26	E	643	643	12.77
26	E	643	643	12.77
27	E	596	596	1.79
27	E	596	596	1.79

Unscaled Zero Point Vibrational Energy (zpe) 23342.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23342.8 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 B3PW91/Def2TZVPP

A	B	C
0.23661	0.23661	0.16589

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

Geometric Data calculated at B3PW91/Def2TZVPP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.979
H2	0.000	0.000	2.161
B3	0.000	1.264	-0.143
B4	1.264	0.000	-0.143
B5	0.000	-1.264	-0.143
B6	-1.264	0.000	-0.143
H7	0.000	2.439	-0.009
H8	2.439	0.000	-0.009
H9	0.000	-2.439	-0.009
H10	-2.439	0.000	-0.009
H11	0.953	0.953	-1.040
H12	0.953	-0.953	-1.040
H13	-0.953	-0.953	-1.040
H14	-0.953	0.953	-1.040

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1816	1.6901	1.6901	1.6901	1.6901	2.6318	2.6318	2.6318	2.6318	2.4282	2.4282	2.4282	2.4282
H2	1.1816		2.6278	2.6278	2.6278	2.6278	3.2646	3.2646	3.2646	3.2646	3.4734	3.4734	3.4734	3.4734
B3	1.6901	2.6278		1.7869	2.5270	1.7869	1.1835	2.7504	3.7053	2.7504	1.3453	2.5746	2.5746	1.3453
B4	1.6901	2.6278	1.7869		1.7869	2.5270	2.7504	1.1835	2.7504	3.7053	1.3453	1.3453	2.5746	2.5746
B5	1.6901	2.6278	2.5270	1.7869		1.7869	3.7053	2.7504	1.1835	2.7504	2.5746	1.3453	1.3453	2.5746
B6	1.6901	2.6278	1.7869	2.5270	1.7869		2.7504	3.7053	2.7504	1.1835	2.5746	2.5746	1.3453	1.3453
H7	2.6318	3.2646	1.1835	2.7504	3.7053	2.7504		3.4497	4.8786	3.4497	2.0446	3.6721	3.6721	2.0446
H8	2.6318	3.2646	2.7504	1.1835	2.7504	3.7053	3.4497		3.4497	4.8786	2.0446	2.0446	3.6721	3.6721
H9	2.6318	3.2646	3.7053	2.7504	1.1835	2.7504	4.8786	3.4497		3.4497	3.6721	2.0446	2.0446	3.6721
H10	2.6318	3.2646	2.7504	3.7053	2.7504	1.1835	3.4497	4.8786	3.4497		3.6721	3.6721	2.0446	2.0446
H11	2.4282	3.4734	1.3453	1.3453	2.5746	2.5746	2.0446	2.0446	3.6721	3.6721		1.9070	2.6969	1.9070
H12	2.4282	3.4734	2.5746	1.3453	1.3453	2.5746	3.6721	2.0446	2.0446	3.6721	1.9070		1.9070	2.6969
H13	2.4282	3.4734	2.5746	2.5746	1.3453	1.3453	3.6721	3.6721	2.0446	2.0446	2.6969	1.9070		1.9070
H14	2.4282	3.4734	1.3453	2.5746	2.5746	1.3453	2.0446	3.6721	3.6721	2.0446	1.9070	2.6969	1.9070

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.087	B1	B3	B6	58.087
B1	B3	H7	131.860	B1	B3	H11	105.695
B1	B3	H14	105.695	B1	B4	B3	58.087
B1	B4	B5	58.087	B1	B4	H11	105.695
B1	B4	H12	105.695	B1	B5	B6	58.087
B1	B5	H9	131.860	B1	B5	H12	105.695
B1	B5	H13	105.695	B1	B6	H10	131.860
B1	B6	H13	105.695	B1	B6	H14	105.695
B2	B1	B3	131.617	B2	B1	B4	131.617
B2	B1	B5	131.617	B2	B1	B6	131.617
B3	B1	B4	63.826	B3	B1	B5	96.766
B3	B1	B6	63.826	B3	B4	B5	90.000
B3	B4	H8	134.630	B3	B4	H11	48.383
B3	B4	H12	109.768	B3	B6	B5	90.000
B3	B6	H10	134.630	B3	B6	H13	109.768
B3	B6	H14	48.383	B3	H11	B4	83.234
B3	H14	B6	83.234	B4	B1	B5	63.826
B4	B1	B6	96.766	B4	B3	B6	90.000
B4	B3	H7	134.630	B4	B3	H11	48.383
B4	B3	H14	109.768	B4	B5	B6	90.000
B4	B5	H9	134.630	B4	B5	H12	48.383
B4	B5	H13	109.768	B4	H12	B5	83.234
B5	B1	B6	63.826	B5	B4	H8	134.630
B5	B4	H11	109.768	B5	B4	H12	48.383
B5	B6	H10	134.630	B5	B6	H13	48.383
B5	B6	H14	109.768	B5	H13	B6	83.234
B6	B3	H7	134.630	B6	B3	H11	109.768
B6	B3	H14	48.383	B6	B5	H9	134.630
B6	B5	H12	109.768	B6	B5	H13	48.383
H7	B3	H11	107.741	H7	B3	H14	107.741
H8	B4	H11	107.741	H8	B4	H12	107.741
H9	B5	H12	107.741	H9	B5	H13	107.741
H10	B6	H13	107.741	H10	B6	H14	107.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	B	0.065
2	H	0.057
3	B	-0.175
4	B	-0.175
5	B	-0.175
6	B	-0.175
7	H	0.066
8	H	0.066
9	H	0.066
10	H	0.066
11	H	0.079
12	H	0.079
13	H	0.079
14	H	0.079

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	-2.271	2.271
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.038	0.000	0.000
y	0.000	-36.038	0.000
z	0.000	0.000	-35.917

Traceless
	x	y	z
x	-0.060	0.000	0.000
y	0.000	-0.060	0.000
z	0.000	0.000	0.121

Polar
3z²-r²	0.241
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	10.650	0.000	0.000
y	0.000	10.650	0.000
z	0.000	0.000	9.120

<r²> (average value of r²) Å²

<r²>	99.690
(<r²>)^1/2	9.984

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3PW91/Def2TZVPP

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: B3PW91/Def2TZVPP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)