CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-129.710816
Energy at 298.15K	-129.721310
HF Energy	-129.710816
Nuclear repulsion energy	136.233229

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2719	2628	17.08
2	A₁	2706	2616	31.46
3	A₁	1995	1928	17.46
4	A₁	1166	1127	3.11
5	A₁	1012	978	0.27
6	A₁	813	786	2.01
7	A₁	713	689	0.31
8	A₂	1451	1403	0.00
9	A₂	858	829	0.00
10	B₁	1947	1882	0.00
11	B₁	1037	1003	0.00
12	B₁	760	734	0.00
13	B₁	626	605	0.00
14	B₂	2701	2610	0.00
15	B₂	1704	1647	0.00
16	B₂	813	786	0.00
17	B₂	714	690	0.00
18	B₂	475	459	0.00
19	E	2709	2618	109.30
19	E	2709	2618	109.30
20	E	1950	1885	24.18
20	E	1950	1885	24.18
21	E	1567	1515	81.68
21	E	1567	1515	81.68
22	E	1085	1049	3.39
22	E	1085	1049	3.39
23	E	946	914	13.80
23	E	946	914	13.80
24	E	917	886	20.86
24	E	917	886	20.86
25	E	797	770	0.02
25	E	797	770	0.02
26	E	636	615	18.67
26	E	636	615	18.67
27	E	587	567	1.11
27	E	587	567	1.11

Unscaled Zero Point Vibrational Energy (zpe) 23297.6 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 22519.5 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/cc-pVTZ

A	B	C
0.23638	0.23638	0.16501

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

Geometric Data calculated at B3LYP/cc-pVTZ

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	2.152
B3	0.000	1.268	-0.144
B4	1.268	0.000	-0.144
B5	0.000	-1.268	-0.144
B6	-1.268	0.000	-0.144
H7	0.000	2.439	-0.002
H8	2.439	0.000	-0.002
H9	0.000	-2.439	-0.002
H10	-2.439	0.000	-0.002
H11	0.957	0.957	-1.033
H12	0.957	-0.957	-1.033
H13	-0.957	-0.957	-1.033
H14	-0.957	0.957	-1.033

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1780	1.6903	1.6903	1.6903	1.6903	2.6265	2.6265	2.6265	2.6265	2.4205	2.4205	2.4205	2.4205
H2	1.1780		2.6227	2.6227	2.6227	2.6227	3.2534	3.2534	3.2534	3.2534	3.4605	3.4605	3.4605	3.4605
B3	1.6903	2.6227		1.7933	2.5361	1.7933	1.1792	2.7523	3.7094	2.7523	1.3428	2.5799	2.5799	1.3428
B4	1.6903	2.6227	1.7933		1.7933	2.5361	2.7523	1.1792	2.7523	3.7094	1.3428	1.3428	2.5799	2.5799
B5	1.6903	2.6227	2.5361	1.7933		1.7933	3.7094	2.7523	1.1792	2.7523	2.5799	1.3428	1.3428	2.5799
B6	1.6903	2.6227	1.7933	2.5361	1.7933		2.7523	3.7094	2.7523	1.1792	2.5799	2.5799	1.3428	1.3428
H7	2.6265	3.2534	1.1792	2.7523	3.7094	2.7523		3.4487	4.8772	3.4487	2.0433	3.6753	3.6753	2.0433
H8	2.6265	3.2534	2.7523	1.1792	2.7523	3.7094	3.4487		3.4487	4.8772	2.0433	2.0433	3.6753	3.6753
H9	2.6265	3.2534	3.7094	2.7523	1.1792	2.7523	4.8772	3.4487		3.4487	3.6753	2.0433	2.0433	3.6753
H10	2.6265	3.2534	2.7523	3.7094	2.7523	1.1792	3.4487	4.8772	3.4487		3.6753	3.6753	2.0433	2.0433
H11	2.4205	3.4605	1.3428	1.3428	2.5799	2.5799	2.0433	2.0433	3.6753	3.6753		1.9136	2.7063	1.9136
H12	2.4205	3.4605	2.5799	1.3428	1.3428	2.5799	3.6753	2.0433	2.0433	3.6753	1.9136		1.9136	2.7063
H13	2.4205	3.4605	2.5799	2.5799	1.3428	1.3428	3.6753	3.6753	2.0433	2.0433	2.7063	1.9136		1.9136
H14	2.4205	3.4605	1.3428	2.5799	2.5799	1.3428	2.0433	3.6753	3.6753	2.0433	1.9136	2.7063	1.9136

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.964	B1	B3	B6	57.964
B1	B3	H7	131.683	B1	B3	H11	105.309
B1	B3	H14	105.309	B1	B4	B3	57.964
B1	B4	B5	57.964	B1	B4	H11	105.309
B1	B4	H12	105.309	B1	B5	B6	57.964
B1	B5	H9	131.683	B1	B5	H12	105.309
B1	B5	H13	105.309	B1	B6	H10	131.683
B1	B6	H13	105.309	B1	B6	H14	105.309
B2	B1	B3	131.395	B2	B1	B4	131.395
B2	B1	B5	131.395	B2	B1	B6	131.395
B3	B1	B4	64.072	B3	B1	B5	97.210
B3	B1	B6	64.072	B3	B4	B5	90.000
B3	B4	H8	134.584	B3	B4	H11	48.107
B3	B4	H12	109.875	B3	B6	B5	90.000
B3	B6	H10	134.584	B3	B6	H13	109.875
B3	B6	H14	48.107	B3	H11	B4	83.787
B3	H14	B6	83.787	B4	B1	B5	64.072
B4	B1	B6	97.210	B4	B3	B6	90.000
B4	B3	H7	134.584	B4	B3	H11	48.107
B4	B3	H14	109.875	B4	B5	B6	90.000
B4	B5	H9	134.584	B4	B5	H12	48.107
B4	B5	H13	109.875	B4	H12	B5	83.787
B5	B1	B6	64.072	B5	B4	H8	134.584
B5	B4	H11	109.875	B5	B4	H12	48.107
B5	B6	H10	134.584	B5	B6	H13	48.107
B5	B6	H14	109.875	B5	H13	B6	83.787
B6	B3	H7	134.584	B6	B3	H11	109.875
B6	B3	H14	48.107	B6	B5	H9	134.584
B6	B5	H12	109.875	B6	B5	H13	48.107
H7	B3	H11	108.053	H7	B3	H14	108.053
H8	B4	H11	108.053	H8	B4	H12	108.053
H9	B5	H12	108.053	H9	B5	H13	108.053
H10	B6	H13	108.053	H10	B6	H14	108.053

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.141
2	H	0.003
3	B	-0.108
4	B	-0.108
5	B	-0.108
6	B	-0.108
7	H	0.042
8	H	0.042
9	H	0.042
10	H	0.042
11	H	0.100
12	H	0.100
13	H	0.100
14	H	0.100

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	-2.251	2.251
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.515	0.000	0.000
y	0.000	-36.515	0.000
z	0.000	0.000	-36.416

Traceless
	x	y	z
x	-0.049	0.000	0.000
y	0.000	-0.049	0.000
z	0.000	0.000	0.098

Polar
3z²-r²	0.197
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	10.654	0.000	0.000
y	0.000	10.654	0.000
z	0.000	0.000	9.084

<r²> (average value of r²) Å²

<r²>	100.111
(<r²>)^1/2	10.006

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)