CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G

	hartrees
Energy at 0K	-129.567029
Energy at 298.15K	-129.577579
HF Energy	-129.567029
Nuclear repulsion energy	135.285578

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 wB97X-D/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2775	2775	36.44
2	A₁	2759	2759	22.87
3	A₁	2002	2002	25.37
4	A₁	1209	1209	12.62
5	A₁	1032	1032	0.00
6	A₁	816	816	2.84
7	A₁	735	735	1.63
8	A₂	1426	1426	0.00
9	A₂	852	852	0.00
10	B₁	1963	1963	0.00
11	B₁	1057	1057	0.00
12	B₁	763	763	0.00
13	B₁	642	642	0.00
14	B₂	2749	2749	0.00
15	B₂	1697	1697	0.00
16	B₂	824	824	0.00
17	B₂	741	741	0.00
18	B₂	483	483	0.00
19	E	2757	2757	103.92
19	E	2757	2757	103.92
20	E	1965	1965	23.13
20	E	1965	1965	23.13
21	E	1552	1552	92.57
21	E	1552	1552	92.57
22	E	1118	1118	3.31
22	E	1118	1118	3.31
23	E	964	964	2.14
23	E	964	964	2.14
24	E	935	935	30.11
24	E	935	935	30.11
25	E	823	823	0.58
25	E	823	823	0.58
26	E	648	648	26.81
26	E	648	648	26.81
27	E	589	589	1.04
27	E	589	589	1.04

Unscaled Zero Point Vibrational Energy (zpe) 23613.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23613.5 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 wB97X-D/6-31G

A	B	C
0.23326	0.23326	0.16270

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.978
H2	0.000	0.000	2.158
B3	0.000	1.277	-0.146
B4	1.277	0.000	-0.146
B5	0.000	-1.277	-0.146
B6	-1.277	0.000	-0.146
H7	0.000	2.448	0.013
H8	2.448	0.000	0.013
H9	0.000	-2.448	0.013
H10	-2.448	0.000	0.013
H11	0.970	0.970	-1.044
H12	0.970	-0.970	-1.044
H13	-0.970	-0.970	-1.044
H14	-0.970	0.970	-1.044

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1802	1.7014	1.7014	1.7014	1.7014	2.6316	2.6316	2.6316	2.6316	2.4432	2.4432	2.4432	2.4432
H2	1.1802		2.6345	2.6345	2.6345	2.6345	3.2550	3.2550	3.2550	3.2550	3.4833	3.4833	3.4833	3.4833
B3	1.7014	2.6345		1.8065	2.5548	1.8065	1.1818	2.7662	3.7292	2.7662	1.3570	2.6074	2.6074	1.3570
B4	1.7014	2.6345	1.8065		1.8065	2.5548	2.7662	1.1818	2.7662	3.7292	1.3570	1.3570	2.6074	2.6074
B5	1.7014	2.6345	2.5548	1.8065		1.8065	3.7292	2.7662	1.1818	2.7662	2.6074	1.3570	1.3570	2.6074
B6	1.7014	2.6345	1.8065	2.5548	1.8065		2.7662	3.7292	2.7662	1.1818	2.6074	2.6074	1.3570	1.3570
H7	2.6316	3.2550	1.1818	2.7662	3.7292	2.7662		3.4626	4.8968	3.4626	2.0599	3.7074	3.7074	2.0599
H8	2.6316	3.2550	2.7662	1.1818	2.7662	3.7292	3.4626		3.4626	4.8968	2.0599	2.0599	3.7074	3.7074
H9	2.6316	3.2550	3.7292	2.7662	1.1818	2.7662	4.8968	3.4626		3.4626	3.7074	2.0599	2.0599	3.7074
H10	2.6316	3.2550	2.7662	3.7292	2.7662	1.1818	3.4626	4.8968	3.4626		3.7074	3.7074	2.0599	2.0599
H11	2.4432	3.4833	1.3570	1.3570	2.6074	2.6074	2.0599	2.0599	3.7074	3.7074		1.9404	2.7441	1.9404
H12	2.4432	3.4833	2.6074	1.3570	1.3570	2.6074	3.7074	2.0599	2.0599	3.7074	1.9404		1.9404	2.7441
H13	2.4432	3.4833	2.6074	2.6074	1.3570	1.3570	3.7074	3.7074	2.0599	2.0599	2.7441	1.9404		1.9404
H14	2.4432	3.4833	1.3570	2.6074	2.6074	1.3570	2.0599	3.7074	3.7074	2.0599	1.9404	2.7441	1.9404

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.935	B1	B3	B6	57.935
B1	B3	H7	130.915	B1	B3	H11	105.486
B1	B3	H14	105.486	B1	B4	B3	57.935
B1	B4	B5	57.935	B1	B4	H11	105.486
B1	B4	H12	105.486	B1	B5	B6	57.935
B1	B5	H9	130.915	B1	B5	H12	105.486
B1	B5	H13	105.486	B1	B6	H10	130.915
B1	B6	H13	105.486	B1	B6	H14	105.486
B2	B1	B3	131.343	B2	B1	B4	131.343
B2	B1	B5	131.343	B2	B1	B6	131.343
B3	B1	B4	64.129	B3	B1	B5	97.315
B3	B1	B6	64.129	B3	B4	B5	90.000
B3	B4	H8	134.480	B3	B4	H11	48.270
B3	B4	H12	110.211	B3	B6	B5	90.000
B3	B6	H10	134.480	B3	B6	H13	110.211
B3	B6	H14	48.270	B3	H11	B4	83.461
B3	H14	B6	83.461	B4	B1	B5	64.129
B4	B1	B6	97.315	B4	B3	B6	90.000
B4	B3	H7	134.480	B4	B3	H11	48.270
B4	B3	H14	110.211	B4	B5	B6	90.000
B4	B5	H9	134.480	B4	B5	H12	48.270
B4	B5	H13	110.211	B4	H12	B5	83.461
B5	B1	B6	64.129	B5	B4	H8	134.480
B5	B4	H11	110.211	B5	B4	H12	48.270
B5	B6	H10	134.480	B5	B6	H13	48.270
B5	B6	H14	110.211	B5	H13	B6	83.461
B6	B3	H7	134.480	B6	B3	H11	110.211
B6	B3	H14	48.270	B6	B5	H9	134.480
B6	B5	H12	110.211	B6	B5	H13	48.270
H7	B3	H11	108.266	H7	B3	H14	108.266
H8	B4	H11	108.266	H8	B4	H12	108.266
H9	B5	H12	108.266	H9	B5	H13	108.266
H10	B6	H13	108.266	H10	B6	H14	108.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)

Number	Element	Mulliken
1	B	0.113
2	H	0.043
3	B	-0.191
4	B	-0.191
5	B	-0.191
6	B	-0.191
7	H	0.071
8	H	0.071
9	H	0.071
10	H	0.071
11	H	0.081
12	H	0.081
13	H	0.081
14	H	0.081

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	-2.316	2.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.909	0.000	0.000
y	0.000	-35.909	0.000
z	0.000	0.000	-36.506

Traceless
	x	y	z
x	0.298	0.000	0.000
y	0.000	0.298	0.000
z	0.000	0.000	-0.596

Polar
3z²-r²	-1.193
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	9.732	0.000	0.000
y	0.000	9.732	0.000
z	0.000	0.000	8.010

<r²> (average value of r²) Å²

<r²>	100.918
(<r²>)^1/2	10.046

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: wB97X-D/6-31G

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: wB97X-D/6-31G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)