CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-129.635686
Energy at 298.15K	-129.646296
HF Energy	-129.635686
Nuclear repulsion energy	135.961230

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2726	2596	40.54
2	A₁	2711	2582	16.83
3	A₁	2046	1948	20.76
4	A₁	1184	1127	6.28
5	A₁	1034	985	0.39
6	A₁	830	790	2.39
7	A₁	731	696	0.75
8	A₂	1501	1429	0.00
9	A₂	878	837	0.00
10	B₁	2006	1910	0.00
11	B₁	1039	990	0.00
12	B₁	789	751	0.00
13	B₁	624	594	0.00
14	B₂	2700	2571	0.00
15	B₂	1727	1644	0.00
16	B₂	820	781	0.00
17	B₂	744	708	0.00
18	B₂	504	480	0.00
19	E	2708	2579	128.86
19	E	2708	2579	128.86
20	E	2006	1911	27.75
20	E	2006	1911	27.75
21	E	1590	1514	84.66
21	E	1590	1514	84.66
22	E	1099	1047	2.85
22	E	1099	1047	2.85
23	E	969	923	4.30
23	E	969	923	4.30
24	E	929	885	28.94
24	E	929	885	28.94
25	E	827	788	0.21
25	E	827	788	0.21
26	E	655	623	13.89
26	E	655	623	13.89
27	E	606	577	2.00
27	E	606	577	2.00

Unscaled Zero Point Vibrational Energy (zpe) 23685.2 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 22555.4 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/6-31+G**

A	B	C
0.23540	0.23540	0.16504

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.982
H2	0.000	0.000	2.166
B3	0.000	1.267	-0.145
B4	1.267	0.000	-0.145
B5	0.000	-1.267	-0.145
B6	-1.267	0.000	-0.145
H7	0.000	2.444	-0.004
H8	2.444	0.000	-0.004
H9	0.000	-2.444	-0.004
H10	-2.444	0.000	-0.004
H11	0.958	0.958	-1.041
H12	0.958	-0.958	-1.041
H13	-0.958	-0.958	-1.041
H14	-0.958	0.958	-1.041

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1839	1.6952	1.6952	1.6952	1.6952	2.6358	2.6358	2.6358	2.6358	2.4346	2.4346	2.4346	2.4346
H2	1.1839		2.6349	2.6349	2.6349	2.6349	3.2685	3.2685	3.2685	3.2685	3.4812	3.4812	3.4812	3.4812
B3	1.6952	2.6349		1.7914	2.5334	1.7914	1.1862	2.7568	3.7139	2.7568	1.3477	2.5826	2.5826	1.3477
B4	1.6952	2.6349	1.7914		1.7914	2.5334	2.7568	1.1862	2.7568	3.7139	1.3477	1.3477	2.5826	2.5826
B5	1.6952	2.6349	2.5334	1.7914		1.7914	3.7139	2.7568	1.1862	2.7568	2.5826	1.3477	1.3477	2.5826
B6	1.6952	2.6349	1.7914	2.5334	1.7914		2.7568	3.7139	2.7568	1.1862	2.5826	2.5826	1.3477	1.3477
H7	2.6358	3.2685	1.1862	2.7568	3.7139	2.7568		3.4570	4.8890	3.4570	2.0502	3.6837	3.6837	2.0502
H8	2.6358	3.2685	2.7568	1.1862	2.7568	3.7139	3.4570		3.4570	4.8890	2.0502	2.0502	3.6837	3.6837
H9	2.6358	3.2685	3.7139	2.7568	1.1862	2.7568	4.8890	3.4570		3.4570	3.6837	2.0502	2.0502	3.6837
H10	2.6358	3.2685	2.7568	3.7139	2.7568	1.1862	3.4570	4.8890	3.4570		3.6837	3.6837	2.0502	2.0502
H11	2.4346	3.4812	1.3477	1.3477	2.5826	2.5826	2.0502	2.0502	3.6837	3.6837		1.9157	2.7093	1.9157
H12	2.4346	3.4812	2.5826	1.3477	1.3477	2.5826	3.6837	2.0502	2.0502	3.6837	1.9157		1.9157	2.7093
H13	2.4346	3.4812	2.5826	2.5826	1.3477	1.3477	3.6837	3.6837	2.0502	2.0502	2.7093	1.9157		1.9157
H14	2.4346	3.4812	1.3477	2.5826	2.5826	1.3477	2.0502	3.6837	3.6837	2.0502	1.9157	2.7093	1.9157

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.104	B1	B3	B6	58.104
B1	B3	H7	131.535	B1	B3	H11	105.711
B1	B3	H14	105.711	B1	B4	B3	58.104
B1	B4	B5	58.104	B1	B4	H11	105.711
B1	B4	H12	105.711	B1	B5	B6	58.104
B1	B5	H9	131.535	B1	B5	H12	105.711
B1	B5	H13	105.711	B1	B6	H10	131.535
B1	B6	H13	105.711	B1	B6	H14	105.711
B2	B1	B3	131.649	B2	B1	B4	131.649
B2	B1	B5	131.649	B2	B1	B6	131.649
B3	B1	B4	63.791	B3	B1	B5	96.702
B3	B1	B6	63.791	B3	B4	B5	90.000
B3	B4	H8	134.596	B3	B4	H11	48.349
B3	B4	H12	109.909	B3	B6	B5	90.000
B3	B6	H10	134.596	B3	B6	H13	109.909
B3	B6	H14	48.349	B3	H11	B4	83.301
B3	H14	B6	83.301	B4	B1	B5	63.791
B4	B1	B6	96.702	B4	B3	B6	90.000
B4	B3	H7	134.596	B4	B3	H11	48.349
B4	B3	H14	109.909	B4	B5	B6	90.000
B4	B5	H9	134.596	B4	B5	H12	48.349
B4	B5	H13	109.909	B4	H12	B5	83.301
B5	B1	B6	63.791	B5	B4	H8	134.596
B5	B4	H11	109.909	B5	B4	H12	48.349
B5	B6	H10	134.596	B5	B6	H13	48.349
B5	B6	H14	109.909	B5	H13	B6	83.301
B6	B3	H7	134.596	B6	B3	H11	109.909
B6	B3	H14	48.349	B6	B5	H9	134.596
B6	B5	H12	109.909	B6	B5	H13	48.349
H7	B3	H11	107.846	H7	B3	H14	107.846
H8	B4	H11	107.846	H8	B4	H12	107.846
H9	B5	H12	107.846	H9	B5	H13	107.846
H10	B6	H13	107.846	H10	B6	H14	107.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	B	0.044
2	H	0.022
3	B	-0.128
4	B	-0.128
5	B	-0.128
6	B	-0.128
7	H	0.050
8	H	0.050
9	H	0.050
10	H	0.050
11	H	0.062
12	H	0.062
13	H	0.062
14	H	0.062

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	-2.313	2.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.211	0.000	0.000
y	0.000	-36.211	0.000
z	0.000	0.000	-36.290

Traceless
	x	y	z
x	0.039	0.000	0.000
y	0.000	0.039	0.000
z	0.000	0.000	-0.079

Polar
3z²-r²	-0.158
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	10.379	0.000	0.000
y	0.000	10.379	0.000
z	0.000	0.000	8.898

<r²> (average value of r²) Å²

<r²>	100.231
(<r²>)^1/2	10.012

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: wB97X-D/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)