CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-129.705149
Energy at 298.15K	-129.715622
HF Energy	-129.705149
Nuclear repulsion energy	136.092541

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2718	2624	19.51
2	A₁	2706	2612	30.25
3	A₁	1998	1928	18.89
4	A₁	1171	1130	3.62
5	A₁	1013	978	0.20
6	A₁	812	783	1.85
7	A₁	712	687	0.46
8	A₂	1446	1396	0.00
9	A₂	855	825	0.00
10	B₁	1950	1882	0.00
11	B₁	1036	1001	0.00
12	B₁	759	733	0.00
13	B₁	626	605	0.00
14	B₂	2698	2605	0.00
15	B₂	1698	1640	0.00
16	B₂	809	781	0.00
17	B₂	714	689	0.00
18	B₂	476	460	0.00
19	E	2707	2613	115.80
19	E	2707	2613	115.80
20	E	1953	1886	25.15
20	E	1953	1886	25.15
21	E	1562	1508	84.79
21	E	1562	1508	84.79
22	E	1089	1051	3.33
22	E	1089	1051	3.33
23	E	943	910	13.59
23	E	943	910	13.59
24	E	914	883	20.22
24	E	914	883	20.22
25	E	797	769	0.03
25	E	797	769	0.03
26	E	633	611	18.26
26	E	633	611	18.26
27	E	585	564	1.28
27	E	585	564	1.28

Unscaled Zero Point Vibrational Energy (zpe) 23280.4 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 22474.9 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 B3LYP/TZVP

A	B	C
0.23594	0.23594	0.16466

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.974
H2	0.000	0.000	2.154
B3	0.000	1.269	-0.144
B4	1.269	0.000	-0.144
B5	0.000	-1.269	-0.144
B6	-1.269	0.000	-0.144
H7	0.000	2.442	-0.002
H8	2.442	0.000	-0.002
H9	0.000	-2.442	-0.002
H10	-2.442	0.000	-0.002
H11	0.958	0.958	-1.035
H12	0.958	-0.958	-1.035
H13	-0.958	-0.958	-1.035
H14	-0.958	0.958	-1.035

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1799	1.6914	1.6914	1.6914	1.6914	2.6296	2.6296	2.6296	2.6296	2.4228	2.4228	2.4228	2.4228
H2	1.1799		2.6250	2.6250	2.6250	2.6250	3.2573	3.2573	3.2573	3.2573	3.4644	3.4644	3.4644	3.4644
B3	1.6914	2.6250		1.7950	2.5385	1.7950	1.1812	2.7557	3.7138	2.7557	1.3446	2.5828	2.5828	1.3446
B4	1.6914	2.6250	1.7950		1.7950	2.5385	2.7557	1.1812	2.7557	3.7138	1.3446	1.3446	2.5828	2.5828
B5	1.6914	2.6250	2.5385	1.7950		1.7950	3.7138	2.7557	1.1812	2.7557	2.5828	1.3446	1.3446	2.5828
B6	1.6914	2.6250	1.7950	2.5385	1.7950		2.7557	3.7138	2.7557	1.1812	2.5828	2.5828	1.3446	1.3446
H7	2.6296	3.2573	1.1812	2.7557	3.7138	2.7557		3.4533	4.8837	3.4533	2.0461	3.6800	3.6800	2.0461
H8	2.6296	3.2573	2.7557	1.1812	2.7557	3.7138	3.4533		3.4533	4.8837	2.0461	2.0461	3.6800	3.6800
H9	2.6296	3.2573	3.7138	2.7557	1.1812	2.7557	4.8837	3.4533		3.4533	3.6800	2.0461	2.0461	3.6800
H10	2.6296	3.2573	2.7557	3.7138	2.7557	1.1812	3.4533	4.8837	3.4533		3.6800	3.6800	2.0461	2.0461
H11	2.4228	3.4644	1.3446	1.3446	2.5828	2.5828	2.0461	2.0461	3.6800	3.6800		1.9157	2.7093	1.9157
H12	2.4228	3.4644	2.5828	1.3446	1.3446	2.5828	3.6800	2.0461	2.0461	3.6800	1.9157		1.9157	2.7093
H13	2.4228	3.4644	2.5828	2.5828	1.3446	1.3446	3.6800	3.6800	2.0461	2.0461	2.7093	1.9157		1.9157
H14	2.4228	3.4644	1.3446	2.5828	2.5828	1.3446	2.0461	3.6800	3.6800	2.0461	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	57.952	B1	B3	B6	57.952
B1	B3	H7	131.718	B1	B3	H11	105.313
B1	B3	H14	105.313	B1	B4	B3	57.952
B1	B4	B5	57.952	B1	B4	H11	105.313
B1	B4	H12	105.313	B1	B5	B6	57.952
B1	B5	H9	131.718	B1	B5	H12	105.313
B1	B5	H13	105.313	B1	B6	H10	131.718
B1	B6	H13	105.313	B1	B6	H14	105.313
B2	B1	B3	131.373	B2	B1	B4	131.373
B2	B1	B5	131.373	B2	B1	B6	131.373
B3	B1	B4	64.096	B3	B1	B5	97.253
B3	B1	B6	64.096	B3	B4	B5	90.000
B3	B4	H8	134.585	B3	B4	H11	48.127
B3	B4	H12	109.876	B3	B6	B5	90.000
B3	B6	H10	134.585	B3	B6	H13	109.876
B3	B6	H14	48.127	B3	H11	B4	83.746
B3	H14	B6	83.746	B4	B1	B5	64.096
B4	B1	B6	97.253	B4	B3	B6	90.000
B4	B3	H7	134.585	B4	B3	H11	48.127
B4	B3	H14	109.876	B4	B5	B6	90.000
B4	B5	H9	134.585	B4	B5	H12	48.127
B4	B5	H13	109.876	B4	H12	B5	83.746
B5	B1	B6	64.096	B5	B4	H8	134.585
B5	B4	H11	109.876	B5	B4	H12	48.127
B5	B6	H10	134.585	B5	B6	H13	48.127
B5	B6	H14	109.876	B5	H13	B6	83.746
B6	B3	H7	134.585	B6	B3	H11	109.876
B6	B3	H14	48.127	B6	B5	H9	134.585
B6	B5	H12	109.876	B6	B5	H13	48.127
H7	B3	H11	108.034	H7	B3	H14	108.034
H8	B4	H11	108.034	H8	B4	H12	108.034
H9	B5	H12	108.034	H9	B5	H13	108.034
H10	B6	H13	108.034	H10	B6	H14	108.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	B	-0.153
2	H	-0.059
3	B	-0.041
4	B	-0.041
5	B	-0.041
6	B	-0.041
7	H	0.002
8	H	0.002
9	H	0.002
10	H	0.002
11	H	0.093
12	H	0.093
13	H	0.093
14	H	0.093

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	-2.287	2.287
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.550	0.000	0.000
y	0.000	-36.550	0.000
z	0.000	0.000	-36.495

Traceless
	x	y	z
x	-0.028	0.000	0.000
y	0.000	-0.028	0.000
z	0.000	0.000	0.055

Polar
3z²-r²	0.111
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	10.574	0.000	0.000
y	0.000	10.574	0.000
z	0.000	0.000	9.027

<r²> (average value of r²) Å²

<r²>	100.307
(<r²>)^1/2	10.015

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)