CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-129.680252
Energy at 298.15K	-129.690637
HF Energy	-129.680252
Nuclear repulsion energy	135.855620

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 B3LYPultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2703	2612	14.30
2	A₁	2685	2595	38.28
3	A₁	1987	1920	20.56
4	A₁	1180	1140	3.71
5	A₁	1015	981	0.29
6	A₁	811	784	2.48
7	A₁	710	686	0.36
8	A₂	1393	1347	0.00
9	A₂	834	806	0.00
10	B₁	1938	1873	0.00
11	B₁	1029	994	0.00
12	B₁	752	727	0.00
13	B₁	617	596	0.00
14	B₂	2684	2593	0.00
15	B₂	1653	1597	0.00
16	B₂	803	776	0.00
17	B₂	706	683	0.00
18	B₂	473	457	0.00
19	E	2692	2601	118.68
19	E	2692	2601	118.68
20	E	1943	1878	28.46
20	E	1943	1878	28.46
21	E	1513	1462	84.59
21	E	1513	1462	84.59
22	E	1089	1052	3.71
22	E	1089	1052	3.71
23	E	936	904	14.23
23	E	936	904	14.23
24	E	904	873	22.50
24	E	904	873	22.50
25	E	792	765	0.11
25	E	792	765	0.11
26	E	628	606	19.22
26	E	628	606	19.22
27	E	575	555	1.83
27	E	575	555	1.83

Unscaled Zero Point Vibrational Energy (zpe) 23056.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 22279.4 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 B3LYPultrafine/6-311G*

A	B	C
0.23515	0.23515	0.16408

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.975
H2	0.000	0.000	2.157
B3	0.000	1.272	-0.143
B4	1.272	0.000	-0.143
B5	0.000	-1.272	-0.143
B6	-1.272	0.000	-0.143
H7	0.000	2.446	-0.004
H8	2.446	0.000	-0.004
H9	0.000	-2.446	-0.004
H10	-2.446	0.000	-0.004
H11	0.959	0.959	-1.039
H12	0.959	-0.959	-1.039
H13	-0.959	-0.959	-1.039
H14	-0.959	0.959	-1.039

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1820	1.6934	1.6934	1.6934	1.6934	2.6347	2.6347	2.6347	2.6347	2.4275	2.4275	2.4275	2.4275
H2	1.1820		2.6283	2.6283	2.6283	2.6283	3.2641	3.2641	3.2641	3.2641	3.4714	3.4714	3.4714	3.4714
B3	1.6934	2.6283		1.7984	2.5434	1.7984	1.1822	2.7601	3.7201	2.7601	1.3487	2.5875	2.5875	1.3487
B4	1.6934	2.6283	1.7984		1.7984	2.5434	2.7601	1.1822	2.7601	3.7201	1.3487	1.3487	2.5875	2.5875
B5	1.6934	2.6283	2.5434	1.7984		1.7984	3.7201	2.7601	1.1822	2.7601	2.5875	1.3487	1.3487	2.5875
B6	1.6934	2.6283	1.7984	2.5434	1.7984		2.7601	3.7201	2.7601	1.1822	2.5875	2.5875	1.3487	1.3487
H7	2.6347	3.2641	1.1822	2.7601	3.7201	2.7601		3.4589	4.8916	3.4589	2.0495	3.6848	3.6848	2.0495
H8	2.6347	3.2641	2.7601	1.1822	2.7601	3.7201	3.4589		3.4589	4.8916	2.0495	2.0495	3.6848	3.6848
H9	2.6347	3.2641	3.7201	2.7601	1.1822	2.7601	4.8916	3.4589		3.4589	3.6848	2.0495	2.0495	3.6848
H10	2.6347	3.2641	2.7601	3.7201	2.7601	1.1822	3.4589	4.8916	3.4589		3.6848	3.6848	2.0495	2.0495
H11	2.4275	3.4714	1.3487	1.3487	2.5875	2.5875	2.0495	2.0495	3.6848	3.6848		1.9171	2.7112	1.9171
H12	2.4275	3.4714	2.5875	1.3487	1.3487	2.5875	3.6848	2.0495	2.0495	3.6848	1.9171		1.9171	2.7112
H13	2.4275	3.4714	2.5875	2.5875	1.3487	1.3487	3.6848	3.6848	2.0495	2.0495	2.7112	1.9171		1.9171
H14	2.4275	3.4714	1.3487	2.5875	2.5875	1.3487	2.0495	3.6848	3.6848	2.0495	1.9171	2.7112	1.9171

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.925	B1	B3	B6	57.925
B1	B3	H7	131.942	B1	B3	H11	105.315
B1	B3	H14	105.315	B1	B4	B3	57.925
B1	B4	B5	57.925	B1	B4	H11	105.315
B1	B4	H12	105.315	B1	B5	B6	57.925
B1	B5	H9	131.942	B1	B5	H12	105.315
B1	B5	H13	105.315	B1	B6	H10	131.942
B1	B6	H13	105.315	B1	B6	H14	105.315
B2	B1	B3	131.324	B2	B1	B4	131.324
B2	B1	B5	131.324	B2	B1	B6	131.324
B3	B1	B4	64.150	B3	B1	B5	97.351
B3	B1	B6	64.150	B3	B4	B5	90.000
B3	B4	H8	134.606	B3	B4	H11	48.185
B3	B4	H12	109.778	B3	B6	B5	90.000
B3	B6	H10	134.606	B3	B6	H13	109.778
B3	B6	H14	48.185	B3	H11	B4	83.630
B3	H14	B6	83.630	B4	B1	B5	64.150
B4	B1	B6	97.351	B4	B3	B6	90.000
B4	B3	H7	134.606	B4	B3	H11	48.185
B4	B3	H14	109.778	B4	B5	B6	90.000
B4	B5	H9	134.606	B4	B5	H12	48.185
B4	B5	H13	109.778	B4	H12	B5	83.630
B5	B1	B6	64.150	B5	B4	H8	134.606
B5	B4	H11	109.778	B5	B4	H12	48.185
B5	B6	H10	134.606	B5	B6	H13	48.185
B5	B6	H14	109.778	B5	H13	B6	83.630
B6	B3	H7	134.606	B6	B3	H11	109.778
B6	B3	H14	48.185	B6	B5	H9	134.606
B6	B5	H12	109.778	B6	B5	H13	48.185
H7	B3	H11	107.965	H7	B3	H14	107.965
H8	B4	H11	107.965	H8	B4	H12	107.965
H9	B5	H12	107.965	H9	B5	H13	107.965
H10	B6	H13	107.965	H10	B6	H14	107.965

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	B	-0.287
2	H	0.035
3	B	-0.230
4	B	-0.230
5	B	-0.230
6	B	-0.230
7	H	0.096
8	H	0.096
9	H	0.096
10	H	0.096
11	H	0.197
12	H	0.197
13	H	0.197
14	H	0.197

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	-2.258	2.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.667	0.000	0.000
y	0.000	-36.667	0.000
z	0.000	0.000	-36.641

Traceless
	x	y	z
x	-0.013	0.000	0.000
y	0.000	-0.013	0.000
z	0.000	0.000	0.026

Polar
3z²-r²	0.052
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	10.495	0.000	0.000
y	0.000	10.495	0.000
z	0.000	0.000	8.926

<r²> (average value of r²) Å²

<r²>	100.650
(<r²>)^1/2	10.032

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYPultrafine/6-311G*

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: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)