CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-129.465708
Energy at 298.15K	-129.476059
HF Energy	-129.465708
Nuclear repulsion energy	135.843441

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2657	2635	27.97
2	A₁	2644	2622	7.94
3	A₁	1969	1953	10.80
4	A₁	1110	1101	2.88
5	A₁	977	969	0.08
6	A₁	793	787	1.53
7	A₁	694	688	0.49
8	A₂	1437	1425	0.00
9	A₂	846	839	0.00
10	B₁	1930	1914	0.00
11	B₁	981	973	0.00
12	B₁	764	757	0.00
13	B₁	608	603	0.00
14	B₂	2633	2611	0.00
15	B₂	1649	1636	0.00
16	B₂	782	776	0.00
17	B₂	708	702	0.00
18	B₂	478	475	0.00
19	E	2642	2620	94.73
19	E	2642	2620	94.73
20	E	1930	1914	14.81
20	E	1930	1914	14.81
21	E	1525	1513	51.24
21	E	1525	1513	51.24
22	E	1028	1020	0.49
22	E	1028	1020	0.49
23	E	919	911	8.65
23	E	919	911	8.65
24	E	885	878	16.50
24	E	885	878	16.50
25	E	786	779	0.00
25	E	786	779	0.00
26	E	625	620	9.26
26	E	625	620	9.26
27	E	584	579	2.40
27	E	584	579	2.40

Unscaled Zero Point Vibrational Energy (zpe) 22752.5 cm^-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 22565.9 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 PBEPBE/6-311+G(3df,2p)

A	B	C
0.23508	0.23508	0.16505

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

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

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.984
H2	0.000	0.000	2.172
B3	0.000	1.266	-0.143
B4	1.266	0.000	-0.143
B5	0.000	-1.266	-0.143
B6	-1.266	0.000	-0.143
H7	0.000	2.448	-0.009
H8	2.448	0.000	-0.009
H9	0.000	-2.448	-0.009
H10	-2.448	0.000	-0.009
H11	0.957	0.957	-1.048
H12	0.957	-0.957	-1.048
H13	-0.957	-0.957	-1.048
H14	-0.957	0.957	-1.048

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1878	1.6949	1.6949	1.6949	1.6949	2.6420	2.6420	2.6420	2.6420	2.4412	2.4412	2.4412	2.4412
H2	1.1878		2.6383	2.6383	2.6383	2.6383	3.2787	3.2787	3.2787	3.2787	3.4923	3.4923	3.4923	3.4923
B3	1.6949	2.6383		1.7904	2.5320	1.7904	1.1899	2.7595	3.7167	2.7595	1.3527	2.5842	2.5842	1.3527
B4	1.6949	2.6383	1.7904		1.7904	2.5320	2.7595	1.1899	2.7595	3.7167	1.3527	1.3527	2.5842	2.5842
B5	1.6949	2.6383	2.5320	1.7904		1.7904	3.7167	2.7595	1.1899	2.7595	2.5842	1.3527	1.3527	2.5842
B6	1.6949	2.6383	1.7904	2.5320	1.7904		2.7595	3.7167	2.7595	1.1899	2.5842	2.5842	1.3527	1.3527
H7	2.6420	3.2787	1.1899	2.7595	3.7167	2.7595		3.4624	4.8966	3.4624	2.0537	3.6870	3.6870	2.0537
H8	2.6420	3.2787	2.7595	1.1899	2.7595	3.7167	3.4624		3.4624	4.8966	2.0537	2.0537	3.6870	3.6870
H9	2.6420	3.2787	3.7167	2.7595	1.1899	2.7595	4.8966	3.4624		3.4624	3.6870	2.0537	2.0537	3.6870
H10	2.6420	3.2787	2.7595	3.7167	2.7595	1.1899	3.4624	4.8966	3.4624		3.6870	3.6870	2.0537	2.0537
H11	2.4412	3.4923	1.3527	1.3527	2.5842	2.5842	2.0537	2.0537	3.6870	3.6870		1.9148	2.7080	1.9148
H12	2.4412	3.4923	2.5842	1.3527	1.3527	2.5842	3.6870	2.0537	2.0537	3.6870	1.9148		1.9148	2.7080
H13	2.4412	3.4923	2.5842	2.5842	1.3527	1.3527	3.6870	3.6870	2.0537	2.0537	2.7080	1.9148		1.9148
H14	2.4412	3.4923	1.3527	2.5842	2.5842	1.3527	2.0537	3.6870	3.6870	2.0537	1.9148	2.7080	1.9148

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.118	B1	B3	B6	58.118
B1	B3	H7	131.860	B1	B3	H11	105.910
B1	B3	H14	105.910	B1	B4	B3	58.118
B1	B4	B5	58.118	B1	B4	H11	105.910
B1	B4	H12	105.910	B1	B5	B6	58.118
B1	B5	H9	131.860	B1	B5	H12	105.910
B1	B5	H13	105.910	B1	B6	H10	131.860
B1	B6	H13	105.910	B1	B6	H14	105.910
B2	B1	B3	131.674	B2	B1	B4	131.674
B2	B1	B5	131.674	B2	B1	B6	131.674
B3	B1	B4	63.764	B3	B1	B5	96.653
B3	B1	B6	63.764	B3	B4	B5	90.000
B3	B4	H8	134.637	B3	B4	H11	48.564
B3	B4	H12	109.826	B3	B6	B5	90.000
B3	B6	H10	134.637	B3	B6	H13	109.826
B3	B6	H14	48.564	B3	H11	B4	82.873
B3	H14	B6	82.873	B4	B1	B5	63.764
B4	B1	B6	96.653	B4	B3	B6	90.000
B4	B3	H7	134.637	B4	B3	H11	48.564
B4	B3	H14	109.826	B4	B5	B6	90.000
B4	B5	H9	134.637	B4	B5	H12	48.564
B4	B5	H13	109.826	B4	H12	B5	82.873
B5	B1	B6	63.764	B5	B4	H8	134.637
B5	B4	H11	109.826	B5	B4	H12	48.564
B5	B6	H10	134.637	B5	B6	H13	48.564
B5	B6	H14	109.826	B5	H13	B6	82.873
B6	B3	H7	134.637	B6	B3	H11	109.826
B6	B3	H14	48.564	B6	B5	H9	134.637
B6	B5	H12	109.826	B6	B5	H13	48.564
H7	B3	H11	107.577	H7	B3	H14	107.577
H8	B4	H11	107.577	H8	B4	H12	107.577
H9	B5	H12	107.577	H9	B5	H13	107.577
H10	B6	H13	107.577	H10	B6	H14	107.577

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.209
2	H	0.108
3	B	-0.269
4	B	-0.269
5	B	-0.269
6	B	-0.269
7	H	0.108
8	H	0.108
9	H	0.108
10	H	0.108
11	H	0.186
12	H	0.186
13	H	0.186
14	H	0.186

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	-2.212	2.212
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.412	0.000	0.000
y	0.000	-36.412	0.000
z	0.000	0.000	-36.189

Traceless
	x	y	z
x	-0.111	0.000	0.000
y	0.000	-0.111	0.000
z	0.000	0.000	0.223

Polar
3z²-r²	0.445
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	11.147	0.000	0.000
y	0.000	11.147	0.000
z	0.000	0.000	9.588

<r²> (average value of r²) Å²

<r²>	100.417
(<r²>)^1/2	10.021

All results from a given calculation for B₅H₉ (pentaborane9)

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

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)