CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/Def2TZVPP

	hartrees
Energy at 0K	-129.528271
Energy at 298.15K	-129.538800
HF Energy	-129.528271
Nuclear repulsion energy	136.408566

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 HSEh1PBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2719	2719	26.74
2	A₁	2706	2706	13.51
3	A₁	2024	2024	11.91
4	A₁	1146	1146	3.03
5	A₁	1006	1006	0.17
6	A₁	819	819	1.93
7	A₁	715	715	0.41
8	A₂	1498	1498	0.00
9	A₂	871	871	0.00
10	B₁	1982	1982	0.00
11	B₁	1018	1018	0.00
12	B₁	783	783	0.00
13	B₁	621	621	0.00
14	B₂	2695	2695	0.00
15	B₂	1712	1712	0.00
16	B₂	810	810	0.00
17	B₂	731	731	0.00
18	B₂	494	494	0.00
19	E	2704	2704	100.75
19	E	2704	2704	100.75
20	E	1982	1982	17.69
20	E	1982	1982	17.69
21	E	1583	1583	70.00
21	E	1583	1583	70.00
22	E	1065	1065	1.41
22	E	1065	1065	1.41
23	E	950	950	10.04
23	E	950	950	10.04
24	E	914	914	20.07
24	E	914	914	20.07
25	E	810	810	0.01
25	E	810	810	0.01
26	E	647	647	11.27
26	E	647	647	11.27
27	E	600	600	2.28
27	E	600	600	2.28

Unscaled Zero Point Vibrational Energy (zpe) 23429.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23429.3 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 HSEh1PBE/Def2TZVPP

A	B	C
0.23696	0.23696	0.16635

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

Geometric Data calculated at HSEh1PBE/Def2TZVPP

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	2.162
B3	0.000	1.261	-0.143
B4	1.261	0.000	-0.143
B5	0.000	-1.261	-0.143
B6	-1.261	0.000	-0.143
H7	0.000	2.438	-0.010
H8	2.438	0.000	-0.010
H9	0.000	-2.438	-0.010
H10	-2.438	0.000	-0.010
H11	0.952	0.952	-1.042
H12	0.952	-0.952	-1.042
H13	-0.952	-0.952	-1.042
H14	-0.952	0.952	-1.042

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1820	1.6889	1.6889	1.6889	1.6889	2.6315	2.6315	2.6315	2.6315	2.4292	2.4292	2.4292	2.4292
H2	1.1820		2.6277	2.6277	2.6277	2.6277	3.2654	3.2654	3.2654	3.2654	3.4754	3.4754	3.4754	3.4754
B3	1.6889	2.6277		1.7839	2.5229	1.7839	1.1841	2.7483	3.7019	2.7483	1.3454	2.5716	2.5716	1.3454
B4	1.6889	2.6277	1.7839		1.7839	2.5229	2.7483	1.1841	2.7483	3.7019	1.3454	1.3454	2.5716	2.5716
B5	1.6889	2.6277	2.5229	1.7839		1.7839	3.7019	2.7483	1.1841	2.7483	2.5716	1.3454	1.3454	2.5716
B6	1.6889	2.6277	1.7839	2.5229	1.7839		2.7483	3.7019	2.7483	1.1841	2.5716	2.5716	1.3454	1.3454
H7	2.6315	3.2654	1.1841	2.7483	3.7019	2.7483		3.4479	4.8761	3.4479	2.0444	3.6692	3.6692	2.0444
H8	2.6315	3.2654	2.7483	1.1841	2.7483	3.7019	3.4479		3.4479	4.8761	2.0444	2.0444	3.6692	3.6692
H9	2.6315	3.2654	3.7019	2.7483	1.1841	2.7483	4.8761	3.4479		3.4479	3.6692	2.0444	2.0444	3.6692
H10	2.6315	3.2654	2.7483	3.7019	2.7483	1.1841	3.4479	4.8761	3.4479		3.6692	3.6692	2.0444	2.0444
H11	2.4292	3.4754	1.3454	1.3454	2.5716	2.5716	2.0444	2.0444	3.6692	3.6692		1.9039	2.6925	1.9039
H12	2.4292	3.4754	2.5716	1.3454	1.3454	2.5716	3.6692	2.0444	2.0444	3.6692	1.9039		1.9039	2.6925
H13	2.4292	3.4754	2.5716	2.5716	1.3454	1.3454	3.6692	3.6692	2.0444	2.0444	2.6925	1.9039		1.9039
H14	2.4292	3.4754	1.3454	2.5716	2.5716	1.3454	2.0444	3.6692	3.6692	2.0444	1.9039	2.6925	1.9039

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.122	B1	B3	B6	58.122
B1	B3	H7	131.877	B1	B3	H11	105.814
B1	B3	H14	105.814	B1	B4	B3	58.122
B1	B4	B5	58.122	B1	B4	H11	105.814
B1	B4	H12	105.814	B1	B5	B6	58.122
B1	B5	H9	131.877	B1	B5	H12	105.814
B1	B5	H13	105.814	B1	B6	H10	131.877
B1	B6	H13	105.814	B1	B6	H14	105.814
B2	B1	B3	131.680	B2	B1	B4	131.680
B2	B1	B5	131.680	B2	B1	B6	131.680
B3	B1	B4	63.757	B3	B1	B5	96.640
B3	B1	B6	63.757	B3	B4	B5	90.000
B3	B4	H8	134.639	B3	B4	H11	48.473
B3	B4	H12	109.735	B3	B6	B5	90.000
B3	B6	H10	134.639	B3	B6	H13	109.735
B3	B6	H14	48.473	B3	H11	B4	83.054
B3	H14	B6	83.054	B4	B1	B5	63.757
B4	B1	B6	96.640	B4	B3	B6	90.000
B4	B3	H7	134.639	B4	B3	H11	48.473
B4	B3	H14	109.735	B4	B5	B6	90.000
B4	B5	H9	134.639	B4	B5	H12	48.473
B4	B5	H13	109.735	B4	H12	B5	83.054
B5	B1	B6	63.757	B5	B4	H8	134.639
B5	B4	H11	109.735	B5	B4	H12	48.473
B5	B6	H10	134.639	B5	B6	H13	48.473
B5	B6	H14	109.735	B5	H13	B6	83.054
B6	B3	H7	134.639	B6	B3	H11	109.735
B6	B3	H14	48.473	B6	B5	H9	134.639
B6	B5	H12	109.735	B6	B5	H13	48.473
H7	B3	H11	107.671	H7	B3	H14	107.671
H8	B4	H11	107.671	H8	B4	H12	107.671
H9	B5	H12	107.671	H9	B5	H13	107.671
H10	B6	H13	107.671	H10	B6	H14	107.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	B	-0.002
2	H	0.036
3	B	-0.139
4	B	-0.139
5	B	-0.139
6	B	-0.139
7	H	0.050
8	H	0.050
9	H	0.050
10	H	0.050
11	H	0.080
12	H	0.080
13	H	0.080
14	H	0.080

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	-2.283	2.283
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.164	0.000	0.000
y	0.000	-36.164	0.000
z	0.000	0.000	-36.018

Traceless
	x	y	z
x	-0.073	0.000	0.000
y	0.000	-0.073	0.000
z	0.000	0.000	0.146

Polar
3z²-r²	0.292
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	10.672	0.000	0.000
y	0.000	10.672	0.000
z	0.000	0.000	9.160

<r²> (average value of r²) Å²

<r²>	99.637
(<r²>)^1/2	9.982

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: HSEh1PBE/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: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)