CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311+G(3df,2p)

	hartrees
Energy at 0K	-129.662612
Energy at 298.15K	-129.673203
HF Energy	-129.662612
Nuclear repulsion energy	136.264314

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 wB97X-D/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2718	2718	30.10
2	A₁	2705	2705	17.12
3	A₁	2024	2024	14.76
4	A₁	1172	1172	3.17
5	A₁	1026	1026	0.19
6	A₁	825	825	2.14
7	A₁	727	727	0.46
8	A₂	1496	1496	0.00
9	A₂	870	870	0.00
10	B₁	1984	1984	0.00
11	B₁	1029	1029	0.00
12	B₁	781	781	0.00
13	B₁	612	612	0.00
14	B₂	2695	2695	0.00
15	B₂	1721	1721	0.00
16	B₂	824	824	0.00
17	B₂	738	738	0.00
18	B₂	499	499	0.00
19	E	2703	2703	112.03
19	E	2703	2703	112.03
20	E	1984	1984	21.43
20	E	1984	1984	21.43
21	E	1583	1583	81.29
21	E	1583	1583	81.29
22	E	1086	1086	2.39
22	E	1086	1086	2.39
23	E	960	960	3.91
23	E	960	960	3.91
24	E	921	921	30.94
24	E	921	921	30.94
25	E	819	819	0.15
25	E	819	819	0.15
26	E	653	653	14.50
26	E	653	653	14.50
27	E	602	602	1.56
27	E	602	602	1.56

Unscaled Zero Point Vibrational Energy (zpe) 23532.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23532.0 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 wB97X-D/6-311+G(3df,2p)

A	B	C
0.23644	0.23644	0.16575

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

Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

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	2.160
B3	0.000	1.264	-0.144
B4	1.264	0.000	-0.144
B5	0.000	-1.264	-0.144
B6	-1.264	0.000	-0.144
H7	0.000	2.438	-0.004
H8	2.438	0.000	-0.004
H9	0.000	-2.438	-0.004
H10	-2.438	0.000	-0.004
H11	0.955	0.955	-1.040
H12	0.955	-0.955	-1.040
H13	-0.955	-0.955	-1.040
H14	-0.955	0.955	-1.040

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1803	1.6912	1.6912	1.6912	1.6912	2.6291	2.6291	2.6291	2.6291	2.4293	2.4293	2.4293	2.4293
H2	1.1803		2.6277	2.6277	2.6277	2.6277	3.2599	3.2599	3.2599	3.2599	3.4731	3.4731	3.4731	3.4731
B3	1.6912	2.6277		1.7881	2.5287	1.7881	1.1820	2.7500	3.7051	2.7500	1.3457	2.5765	2.5765	1.3457
B4	1.6912	2.6277	1.7881		1.7881	2.5287	2.7500	1.1820	2.7500	3.7051	1.3457	1.3457	2.5765	2.5765
B5	1.6912	2.6277	2.5287	1.7881		1.7881	3.7051	2.7500	1.1820	2.7500	2.5765	1.3457	1.3457	2.5765
B6	1.6912	2.6277	1.7881	2.5287	1.7881		2.7500	3.7051	2.7500	1.1820	2.5765	2.5765	1.3457	1.3457
H7	2.6291	3.2599	1.1820	2.7500	3.7051	2.7500		3.4480	4.8762	3.4480	2.0459	3.6735	3.6735	2.0459
H8	2.6291	3.2599	2.7500	1.1820	2.7500	3.7051	3.4480		3.4480	4.8762	2.0459	2.0459	3.6735	3.6735
H9	2.6291	3.2599	3.7051	2.7500	1.1820	2.7500	4.8762	3.4480		3.4480	3.6735	2.0459	2.0459	3.6735
H10	2.6291	3.2599	2.7500	3.7051	2.7500	1.1820	3.4480	4.8762	3.4480		3.6735	3.6735	2.0459	2.0459
H11	2.4293	3.4731	1.3457	1.3457	2.5765	2.5765	2.0459	2.0459	3.6735	3.6735		1.9091	2.6998	1.9091
H12	2.4293	3.4731	2.5765	1.3457	1.3457	2.5765	3.6735	2.0459	2.0459	3.6735	1.9091		1.9091	2.6998
H13	2.4293	3.4731	2.5765	2.5765	1.3457	1.3457	3.6735	3.6735	2.0459	2.0459	2.6998	1.9091		1.9091
H14	2.4293	3.4731	1.3457	2.5765	2.5765	1.3457	2.0459	3.6735	3.6735	2.0459	1.9091	2.6998	1.9091

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	131.603	B1	B3	H11	105.684
B1	B3	H14	105.684	B1	B4	B3	58.087
B1	B4	B5	58.087	B1	B4	H11	105.684
B1	B4	H12	105.684	B1	B5	B6	58.087
B1	B5	H9	131.603	B1	B5	H12	105.684
B1	B5	H13	105.684	B1	B6	H10	131.603
B1	B6	H13	105.684	B1	B6	H14	105.684
B2	B1	B3	131.617	B2	B1	B4	131.617
B2	B1	B5	131.617	B2	B1	B6	131.617
B3	B1	B4	63.827	B3	B1	B5	96.766
B3	B1	B6	63.827	B3	B4	B5	90.000
B3	B4	H8	134.601	B3	B4	H11	48.366
B3	B4	H12	109.802	B3	B6	B5	90.000
B3	B6	H10	134.601	B3	B6	H13	109.802
B3	B6	H14	48.366	B3	H11	B4	83.269
B3	H14	B6	83.269	B4	B1	B5	63.827
B4	B1	B6	96.766	B4	B3	B6	90.000
B4	B3	H7	134.601	B4	B3	H11	48.366
B4	B3	H14	109.802	B4	B5	B6	90.000
B4	B5	H9	134.601	B4	B5	H12	48.366
B4	B5	H13	109.802	B4	H12	B5	83.269
B5	B1	B6	63.827	B5	B4	H8	134.601
B5	B4	H11	109.802	B5	B4	H12	48.366
B5	B6	H10	134.601	B5	B6	H13	48.366
B5	B6	H14	109.802	B5	H13	B6	83.269
B6	B3	H7	134.601	B6	B3	H11	109.802
B6	B3	H14	48.366	B6	B5	H9	134.601
B6	B5	H12	109.802	B6	B5	H13	48.366
H7	B3	H11	107.895	H7	B3	H14	107.895
H8	B4	H11	107.895	H8	B4	H12	107.895
H9	B5	H12	107.895	H9	B5	H13	107.895
H10	B6	H13	107.895	H10	B6	H14	107.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	B	-0.163
2	H	0.180
3	B	-0.419
4	B	-0.419
5	B	-0.419
6	B	-0.419
7	H	0.197
8	H	0.197
9	H	0.197
10	H	0.197
11	H	0.217
12	H	0.217
13	H	0.217
14	H	0.217

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	-2.316	2.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.139	0.000	0.000
y	0.000	-36.139	0.000
z	0.000	0.000	-36.115

Traceless
	x	y	z
x	-0.012	0.000	0.000
y	0.000	-0.012	0.000
z	0.000	0.000	0.024

Polar
3z²-r²	0.048
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	10.641	0.000	0.000
y	0.000	10.641	0.000
z	0.000	0.000	9.192

<r²> (average value of r²) Å²

<r²>	99.809
(<r²>)^1/2	9.990

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)