CCCBDB calculation results Page

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

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-129.465376
Energy at 298.15K	-129.475732
HF Energy	-129.465376
Nuclear repulsion energy	135.692570

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 PBEPBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2663	2633	30.66
2	A₁	2649	2619	5.80
3	A₁	1975	1953	10.81
4	A₁	1116	1104	3.72
5	A₁	980	969	0.06
6	A₁	793	784	1.26
7	A₁	695	687	0.73
8	A₂	1438	1422	0.00
9	A₂	846	836	0.00
10	B₁	1938	1916	0.00
11	B₁	983	972	0.00
12	B₁	766	757	0.00
13	B₁	609	602	0.00
14	B₂	2636	2606	0.00
15	B₂	1649	1630	0.00
16	B₂	780	771	0.00
17	B₂	711	703	0.00
18	B₂	481	475	0.00
19	E	2645	2616	97.15
19	E	2645	2616	97.15
20	E	1937	1915	16.29
20	E	1937	1915	16.29
21	E	1526	1509	52.94
21	E	1526	1509	52.94
22	E	1034	1022	0.37
22	E	1034	1022	0.37
23	E	918	907	8.14
23	E	918	907	8.14
24	E	884	875	15.54
24	E	884	875	15.54
25	E	787	778	0.00
25	E	787	778	0.00
26	E	624	617	8.50
26	E	624	617	8.50
27	E	583	577	2.35
27	E	583	577	2.35

Unscaled Zero Point Vibrational Energy (zpe) 22791.0 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 22535.7 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 PBEPBE/TZVP

A	B	C
0.23459	0.23459	0.16469

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.985
H2	0.000	0.000	2.174
B3	0.000	1.267	-0.143
B4	1.267	0.000	-0.143
B5	0.000	-1.267	-0.143
B6	-1.267	0.000	-0.143
H7	0.000	2.452	-0.008
H8	2.452	0.000	-0.008
H9	0.000	-2.452	-0.008
H10	-2.452	0.000	-0.008
H11	0.959	0.959	-1.049
H12	0.959	-0.959	-1.049
H13	-0.959	-0.959	-1.049
H14	-0.959	0.959	-1.049

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1893	1.6966	1.6966	1.6966	1.6966	2.6449	2.6449	2.6449	2.6449	2.4441	2.4441	2.4441	2.4441
H2	1.1893		2.6412	2.6412	2.6412	2.6412	3.2820	3.2820	3.2820	3.2820	3.4963	3.4963	3.4963	3.4963
B3	1.6966	2.6412		1.7921	2.5344	1.7921	1.1921	2.7630	3.7212	2.7630	1.3543	2.5876	2.5876	1.3543
B4	1.6966	2.6412	1.7921		1.7921	2.5344	2.7630	1.1921	2.7630	3.7212	1.3543	1.3543	2.5876	2.5876
B5	1.6966	2.6412	2.5344	1.7921		1.7921	3.7212	2.7630	1.1921	2.7630	2.5876	1.3543	1.3543	2.5876
B6	1.6966	2.6412	1.7921	2.5344	1.7921		2.7630	3.7212	2.7630	1.1921	2.5876	2.5876	1.3543	1.3543
H7	2.6449	3.2820	1.1921	2.7630	3.7212	2.7630		3.4670	4.9031	3.4670	2.0566	3.6926	3.6926	2.0566
H8	2.6449	3.2820	2.7630	1.1921	2.7630	3.7212	3.4670		3.4670	4.9031	2.0566	2.0566	3.6926	3.6926
H9	2.6449	3.2820	3.7212	2.7630	1.1921	2.7630	4.9031	3.4670		3.4670	3.6926	2.0566	2.0566	3.6926
H10	2.6449	3.2820	2.7630	3.7212	2.7630	1.1921	3.4670	4.9031	3.4670		3.6926	3.6926	2.0566	2.0566
H11	2.4441	3.4963	1.3543	1.3543	2.5876	2.5876	2.0566	2.0566	3.6926	3.6926		1.9184	2.7130	1.9184
H12	2.4441	3.4963	2.5876	1.3543	1.3543	2.5876	3.6926	2.0566	2.0566	3.6926	1.9184		1.9184	2.7130
H13	2.4441	3.4963	2.5876	2.5876	1.3543	1.3543	3.6926	3.6926	2.0566	2.0566	2.7130	1.9184		1.9184
H14	2.4441	3.4963	1.3543	2.5876	2.5876	1.3543	2.0566	3.6926	3.6926	2.0566	1.9184	2.7130	1.9184

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.120	B1	B3	B6	58.120
B1	B3	H7	131.807	B1	B3	H11	105.932
B1	B3	H14	105.932	B1	B4	B3	58.120
B1	B4	B5	58.120	B1	B4	H11	105.932
B1	B4	H12	105.932	B1	B5	B6	58.120
B1	B5	H9	131.807	B1	B5	H12	105.932
B1	B5	H13	105.932	B1	B6	H10	131.807
B1	B6	H13	105.932	B1	B6	H14	105.932
B2	B1	B3	131.676	B2	B1	B4	131.676
B2	B1	B5	131.676	B2	B1	B6	131.676
B3	B1	B4	63.761	B3	B1	B5	96.648
B3	B1	B6	63.761	B3	B4	B5	90.000
B3	B4	H8	134.631	B3	B4	H11	48.575
B3	B4	H12	109.877	B3	B6	B5	90.000
B3	B6	H10	134.631	B3	B6	H13	109.877
B3	B6	H14	48.575	B3	H11	B4	82.850
B3	H14	B6	82.850	B4	B1	B5	63.761
B4	B1	B6	96.648	B4	B3	B6	90.000
B4	B3	H7	134.631	B4	B3	H11	48.575
B4	B3	H14	109.877	B4	B5	B6	90.000
B4	B5	H9	134.631	B4	B5	H12	48.575
B4	B5	H13	109.877	B4	H12	B5	82.850
B5	B1	B6	63.761	B5	B4	H8	134.631
B5	B4	H11	109.877	B5	B4	H12	48.575
B5	B6	H10	134.631	B5	B6	H13	48.575
B5	B6	H14	109.877	B5	H13	B6	82.850
B6	B3	H7	134.631	B6	B3	H11	109.877
B6	B3	H14	48.575	B6	B5	H9	134.631
B6	B5	H12	109.877	B6	B5	H13	48.575
H7	B3	H11	107.566	H7	B3	H14	107.566
H8	B4	H11	107.566	H8	B4	H12	107.566
H9	B5	H12	107.566	H9	B5	H13	107.566
H10	B6	H13	107.566	H10	B6	H14	107.566

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.071
2	H	0.002
3	B	-0.183
4	B	-0.183
5	B	-0.183
6	B	-0.183
7	H	0.055
8	H	0.055
9	H	0.055
10	H	0.055
11	H	0.145
12	H	0.145
13	H	0.145
14	H	0.145

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	-2.273	2.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.457	0.000	0.000
y	0.000	-36.457	0.000
z	0.000	0.000	-36.197

Traceless
	x	y	z
x	-0.130	0.000	0.000
y	0.000	-0.130	0.000
z	0.000	0.000	0.260

Polar
3z²-r²	0.519
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	10.951	0.000	0.000
y	0.000	10.951	0.000
z	0.000	0.000	9.346

<r²> (average value of r²) Å²

<r²>	100.614
(<r²>)^1/2	10.031

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBEPBE/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: PBEPBE/TZVP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)