CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-129.667649
Energy at 298.15K	-129.678065
HF Energy	-129.667649
Nuclear repulsion energy	135.315571

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2705	2625	28.66
2	A₁	2691	2611	21.13
3	A₁	1985	1926	19.97
4	A₁	1153	1119	2.97
5	A₁	1003	973	0.18
6	A₁	805	781	1.79
7	A₁	705	685	0.30
8	A₂	1432	1390	0.00
9	A₂	837	812	0.00
10	B₁	1936	1878	0.00
11	B₁	1025	994	0.00
12	B₁	758	735	0.00
13	B₁	624	606	0.00
14	B₂	2676	2596	0.00
15	B₂	1683	1633	0.00
16	B₂	798	775	0.00
17	B₂	707	686	0.00
18	B₂	468	454	0.00
19	E	2688	2608	111.86
19	E	2688	2608	111.86
20	E	1938	1880	25.65
20	E	1938	1880	25.65
21	E	1545	1499	83.84
21	E	1545	1499	83.84
22	E	1069	1037	3.28
22	E	1069	1037	3.28
23	E	936	908	11.23
23	E	936	908	11.23
24	E	902	876	23.32
24	E	902	876	23.32
25	E	790	766	0.05
25	E	790	766	0.05
26	E	626	608	18.50
26	E	626	608	18.50
27	E	575	558	2.29
27	E	575	558	2.29

Unscaled Zero Point Vibrational Energy (zpe) 23062.4 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 22379.7 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/aug-cc-pVDZ

A	B	C
0.23321	0.23321	0.16291

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.981
H2	0.000	0.000	2.167
B3	0.000	1.276	-0.145
B4	1.276	0.000	-0.145
B5	0.000	-1.276	-0.145
B6	-1.276	0.000	-0.145
H7	0.000	2.456	-0.001
H8	2.456	0.000	-0.001
H9	0.000	-2.456	-0.001
H10	-2.456	0.000	-0.001
H11	0.960	0.960	-1.044
H12	0.960	-0.960	-1.044
H13	-0.960	-0.960	-1.044
H14	-0.960	0.960	-1.044

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1865	1.7016	1.7016	1.7016	1.7016	2.6451	2.6451	2.6451	2.6451	2.4376	2.4376	2.4376	2.4376
H2	1.1865		2.6407	2.6407	2.6407	2.6407	3.2763	3.2763	3.2763	3.2763	3.4862	3.4862	3.4862	3.4862
B3	1.7016	2.6407		1.8050	2.5526	1.8050	1.1884	2.7716	3.7351	2.7716	1.3528	2.5942	2.5942	1.3528
B4	1.7016	2.6407	1.8050		1.8050	2.5526	2.7716	1.1884	2.7716	3.7351	1.3528	1.3528	2.5942	2.5942
B5	1.7016	2.6407	2.5526	1.8050		1.8050	3.7351	2.7716	1.1884	2.7716	2.5942	1.3528	1.3528	2.5942
B6	1.7016	2.6407	1.8050	2.5526	1.8050		2.7716	3.7351	2.7716	1.1884	2.5942	2.5942	1.3528	1.3528
H7	2.6451	3.2763	1.1884	2.7716	3.7351	2.7716		3.4733	4.9120	3.4733	2.0609	3.6981	3.6981	2.0609
H8	2.6451	3.2763	2.7716	1.1884	2.7716	3.7351	3.4733		3.4733	4.9120	2.0609	2.0609	3.6981	3.6981
H9	2.6451	3.2763	3.7351	2.7716	1.1884	2.7716	4.9120	3.4733		3.4733	3.6981	2.0609	2.0609	3.6981
H10	2.6451	3.2763	2.7716	3.7351	2.7716	1.1884	3.4733	4.9120	3.4733		3.6981	3.6981	2.0609	2.0609
H11	2.4376	3.4862	1.3528	1.3528	2.5942	2.5942	2.0609	2.0609	3.6981	3.6981		1.9195	2.7146	1.9195
H12	2.4376	3.4862	2.5942	1.3528	1.3528	2.5942	3.6981	2.0609	2.0609	3.6981	1.9195		1.9195	2.7146
H13	2.4376	3.4862	2.5942	2.5942	1.3528	1.3528	3.6981	3.6981	2.0609	2.0609	2.7146	1.9195		1.9195
H14	2.4376	3.4862	1.3528	2.5942	2.5942	1.3528	2.0609	3.6981	3.6981	2.0609	1.9195	2.7146	1.9195

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.969	B1	B3	B6	57.969
B1	B3	H7	131.666	B1	B3	H11	105.318
B1	B3	H14	105.318	B1	B4	B3	57.969
B1	B4	B5	57.969	B1	B4	H11	105.318
B1	B4	H12	105.318	B1	B5	B6	57.969
B1	B5	H9	131.666	B1	B5	H12	105.318
B1	B5	H13	105.318	B1	B6	H10	131.666
B1	B6	H13	105.318	B1	B6	H14	105.318
B2	B1	B3	131.404	B2	B1	B4	131.404
B2	B1	B5	131.404	B2	B1	B6	131.404
B3	B1	B4	64.061	B3	B1	B5	97.191
B3	B1	B6	64.061	B3	B4	B5	90.000
B3	B4	H8	134.583	B3	B4	H11	48.156
B3	B4	H12	109.647	B3	B6	B5	90.000
B3	B6	H10	134.583	B3	B6	H13	109.647
B3	B6	H14	48.156	B3	H11	B4	83.688
B3	H14	B6	83.688	B4	B1	B5	64.061
B4	B1	B6	97.191	B4	B3	B6	90.000
B4	B3	H7	134.583	B4	B3	H11	48.156
B4	B3	H14	109.647	B4	B5	B6	90.000
B4	B5	H9	134.583	B4	B5	H12	48.156
B4	B5	H13	109.647	B4	H12	B5	83.688
B5	B1	B6	64.061	B5	B4	H8	134.583
B5	B4	H11	109.647	B5	B4	H12	48.156
B5	B6	H10	134.583	B5	B6	H13	48.156
B5	B6	H14	109.647	B5	H13	B6	83.688
B6	B3	H7	134.583	B6	B3	H11	109.647
B6	B3	H14	48.156	B6	B5	H9	134.583
B6	B5	H12	109.647	B6	B5	H13	48.156
H7	B3	H11	108.208	H7	B3	H14	108.208
H8	B4	H11	108.208	H8	B4	H12	108.208
H9	B5	H12	108.208	H9	B5	H13	108.208
H10	B6	H13	108.208	H10	B6	H14	108.208

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	B	-0.433
2	H	0.839
3	B	-2.194
4	B	-2.194
5	B	-2.194
6	B	-2.194
7	H	1.183
8	H	1.183
9	H	1.183
10	H	1.183
11	H	0.910
12	H	0.910
13	H	0.910
14	H	0.910

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	-2.226	2.226
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.753	0.000	0.000
y	0.000	-36.753	0.000
z	0.000	0.000	-36.727

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	10.983	0.000	0.000
y	0.000	10.983	0.000
z	0.000	0.000	9.448

<r²> (average value of r²) Å²

<r²>	101.309
(<r²>)^1/2	10.065

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYP/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)