CCCBDB calculation results Page

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

Energy calculated at LSDA/TZVP

	hartrees
Energy at 0K	-128.870413
Energy at 298.15K	-128.880858
HF Energy	-128.870413
Nuclear repulsion energy	137.121402

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 LSDA/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2671	2640	22.24
2	A₁	2653	2622	1.89
3	A₁	2010	1986	3.07
4	A₁	1109	1097	4.28
5	A₁	983	972	0.13
6	A₁	801	791	1.36
7	A₁	695	687	1.11
8	A₂	1486	1468	0.00
9	A₂	862	852	0.00
10	B₁	1980	1957	0.00
11	B₁	966	955	0.00
12	B₁	790	781	0.00
13	B₁	610	603	0.00
14	B₂	2639	2608	0.00
15	B₂	1663	1643	0.00
16	B₂	779	770	0.00
17	B₂	736	728	0.00
18	B₂	501	496	0.00
19	E	2648	2618	71.55
19	E	2648	2618	71.55
20	E	1976	1954	7.76
20	E	1976	1954	7.76
21	E	1548	1530	38.81
21	E	1548	1530	38.81
22	E	1019	1007	0.18
22	E	1019	1007	0.18
23	E	933	923	2.63
23	E	933	923	2.63
24	E	892	881	17.35
24	E	892	881	17.35
25	E	797	788	0.00
25	E	797	788	0.00
26	E	638	630	5.05
26	E	638	630	5.05
27	E	597	590	2.67
27	E	597	590	2.67

Unscaled Zero Point Vibrational Energy (zpe) 23015.3 cm^-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 22748.4 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 LSDA/TZVP

A	B	C
0.23989	0.23989	0.16887

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

Geometric Data calculated at LSDA/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	2.163
B3	0.000	1.249	-0.142
B4	1.249	0.000	-0.142
B5	0.000	-1.249	-0.142
B6	-1.249	0.000	-0.142
H7	0.000	2.433	-0.005
H8	2.433	0.000	-0.005
H9	0.000	-2.433	-0.005
H10	-2.433	0.000	-0.005
H11	0.952	0.952	-1.045
H12	0.952	-0.952	-1.045
H13	-0.952	-0.952	-1.045
H14	-0.952	0.952	-1.045

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1889	1.6747	1.6747	1.6747	1.6747	2.6228	2.6228	2.6228	2.6228	2.4264	2.4264	2.4264	2.4264
H2	1.1889		2.6214	2.6214	2.6214	2.6214	3.2591	3.2591	3.2591	3.2591	3.4787	3.4787	3.4787	3.4787
B3	1.6747	2.6214		1.7658	2.4973	1.7658	1.1923	2.7382	3.6843	2.7382	1.3450	2.5616	2.5616	1.3450
B4	1.6747	2.6214	1.7658		1.7658	2.4973	2.7382	1.1923	2.7382	3.6843	1.3450	1.3450	2.5616	2.5616
B5	1.6747	2.6214	2.4973	1.7658		1.7658	3.6843	2.7382	1.1923	2.7382	2.5616	1.3450	1.3450	2.5616
B6	1.6747	2.6214	1.7658	2.4973	1.7658		2.7382	3.6843	2.7382	1.1923	2.5616	2.5616	1.3450	1.3450
H7	2.6228	3.2591	1.1923	2.7382	3.6843	2.7382		3.4410	4.8662	3.4410	2.0448	3.6664	3.6664	2.0448
H8	2.6228	3.2591	2.7382	1.1923	2.7382	3.6843	3.4410		3.4410	4.8662	2.0448	2.0448	3.6664	3.6664
H9	2.6228	3.2591	3.6843	2.7382	1.1923	2.7382	4.8662	3.4410		3.4410	3.6664	2.0448	2.0448	3.6664
H10	2.6228	3.2591	2.7382	3.6843	2.7382	1.1923	3.4410	4.8662	3.4410		3.6664	3.6664	2.0448	2.0448
H11	2.4264	3.4787	1.3450	1.3450	2.5616	2.5616	2.0448	2.0448	3.6664	3.6664		1.9032	2.6916	1.9032
H12	2.4264	3.4787	2.5616	1.3450	1.3450	2.5616	3.6664	2.0448	2.0448	3.6664	1.9032		1.9032	2.6916
H13	2.4264	3.4787	2.5616	2.5616	1.3450	1.3450	3.6664	3.6664	2.0448	2.0448	2.6916	1.9032		1.9032
H14	2.4264	3.4787	1.3450	2.5616	2.5616	1.3450	2.0448	3.6664	3.6664	2.0448	1.9032	2.6916	1.9032

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.183	B1	B3	B6	58.183
B1	B3	H7	131.632	B1	B3	H11	106.422
B1	B3	H14	106.422	B1	B4	B3	58.183
B1	B4	B5	58.183	B1	B4	H11	106.422
B1	B4	H12	106.422	B1	B5	B6	58.183
B1	B5	H9	131.632	B1	B5	H12	106.422
B1	B5	H13	106.422	B1	B6	H10	131.632
B1	B6	H13	106.422	B1	B6	H14	106.422
B2	B1	B3	131.790	B2	B1	B4	131.790
B2	B1	B5	131.790	B2	B1	B6	131.790
B3	B1	B4	63.635	B3	B1	B5	96.420
B3	B1	B6	63.635	B3	B4	B5	90.000
B3	B4	H8	134.624	B3	B4	H11	48.971
B3	B4	H12	110.129	B3	B6	B5	90.000
B3	B6	H10	134.624	B3	B6	H13	110.129
B3	B6	H14	48.971	B3	H11	B4	82.058
B3	H14	B6	82.058	B4	B1	B5	63.635
B4	B1	B6	96.420	B4	B3	B6	90.000
B4	B3	H7	134.624	B4	B3	H11	48.971
B4	B3	H14	110.129	B4	B5	B6	90.000
B4	B5	H9	134.624	B4	B5	H12	48.971
B4	B5	H13	110.129	B4	H12	B5	82.058
B5	B1	B6	63.635	B5	B4	H8	134.624
B5	B4	H11	110.129	B5	B4	H12	48.971
B5	B6	H10	134.624	B5	B6	H13	48.971
B5	B6	H14	110.129	B5	H13	B6	82.058
B6	B3	H7	134.624	B6	B3	H11	110.129
B6	B3	H14	48.971	B6	B5	H9	134.624
B6	B5	H12	110.129	B6	B5	H13	48.971
H7	B3	H11	107.235	H7	B3	H14	107.235
H8	B4	H11	107.235	H8	B4	H12	107.235
H9	B5	H12	107.235	H9	B5	H13	107.235
H10	B6	H13	107.235	H10	B6	H14	107.235

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.139
2	H	-0.012
3	B	-0.169
4	B	-0.169
5	B	-0.169
6	B	-0.169
7	H	0.052
8	H	0.052
9	H	0.052
10	H	0.052
11	H	0.155
12	H	0.155
13	H	0.155
14	H	0.155

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	-2.360	2.360
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.354	0.000	0.000
y	0.000	-36.354	0.000
z	0.000	0.000	-35.959

Traceless
	x	y	z
x	-0.197	0.000	0.000
y	0.000	-0.197	0.000
z	0.000	0.000	0.394

Polar
3z²-r²	0.789
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	10.912	0.000	0.000
y	0.000	10.912	0.000
z	0.000	0.000	9.341

<r²> (average value of r²) Å²

<r²>	98.924
(<r²>)^1/2	9.946

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: LSDA/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: LSDA/TZVP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)