CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-128.731800
Energy at 298.15K	-128.742373
HF Energy	-128.731800
Nuclear repulsion energy	135.357135

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2800	2689	32.29
2	A₁	2781	2670	4.05
3	A₁	1978	1899	18.62
4	A₁	1197	1150	15.02
5	A₁	1031	990	0.04
6	A₁	810	778	3.36
7	A₁	738	708	0.50
8	A₂	1438	1381	0.00
9	A₂	851	817	0.00
10	B₁	1931	1854	0.00
11	B₁	1043	1002	0.00
12	B₁	775	745	0.00
13	B₁	635	610	0.00
14	B₂	2766	2656	0.00
15	B₂	1705	1637	0.00
16	B₂	815	783	0.00
17	B₂	745	716	0.00
18	B₂	485	466	0.00
19	E	2775	2665	69.75
19	E	2775	2665	69.75
20	E	1935	1859	18.92
20	E	1935	1859	18.92
21	E	1561	1499	78.99
21	E	1561	1499	78.99
22	E	1106	1062	3.00
22	E	1106	1062	3.00
23	E	957	919	5.26
23	E	957	919	5.26
24	E	932	895	23.29
24	E	932	895	23.29
25	E	831	798	0.43
25	E	831	798	0.43
26	E	648	622	20.09
26	E	648	622	20.09
27	E	597	573	0.63
27	E	597	573	0.63

Unscaled Zero Point Vibrational Energy (zpe) 23603.2 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 22668.5 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 PBE1PBE/3-21G

A	B	C
0.23326	0.23326	0.16323

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.982
H2	0.000	0.000	2.164
B3	0.000	1.276	-0.143
B4	1.276	0.000	-0.143
B5	0.000	-1.276	-0.143
B6	-1.276	0.000	-0.143
H7	0.000	2.452	-0.001
H8	2.452	0.000	-0.001
H9	0.000	-2.452	-0.001
H10	-2.452	0.000	-0.001
H11	0.950	0.950	-1.055
H12	0.950	-0.950	-1.055
H13	-0.950	-0.950	-1.055
H14	-0.950	0.950	-1.055

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1821	1.7014	1.7014	1.7014	1.7014	2.6424	2.6424	2.6424	2.6424	2.4405	2.4405	2.4405	2.4405
H2	1.1821		2.6366	2.6366	2.6366	2.6366	3.2718	3.2718	3.2718	3.2718	3.4885	3.4885	3.4885	3.4885
B3	1.7014	2.6366		1.8051	2.5529	1.8051	1.1845	2.7684	3.7316	2.7684	1.3571	2.5872	2.5872	1.3571
B4	1.7014	2.6366	1.8051		1.8051	2.5529	2.7684	1.1845	2.7684	3.7316	1.3571	1.3571	2.5872	2.5872
B5	1.7014	2.6366	2.5529	1.8051		1.8051	3.7316	2.7684	1.1845	2.7684	2.5872	1.3571	1.3571	2.5872
B6	1.7014	2.6366	1.8051	2.5529	1.8051		2.7684	3.7316	2.7684	1.1845	2.5872	2.5872	1.3571	1.3571
H7	2.6424	3.2718	1.1845	2.7684	3.7316	2.7684		3.4683	4.9049	3.4683	2.0663	3.6867	3.6867	2.0663
H8	2.6424	3.2718	2.7684	1.1845	2.7684	3.7316	3.4683		3.4683	4.9049	2.0663	2.0663	3.6867	3.6867
H9	2.6424	3.2718	3.7316	2.7684	1.1845	2.7684	4.9049	3.4683		3.4683	3.6867	2.0663	2.0663	3.6867
H10	2.6424	3.2718	2.7684	3.7316	2.7684	1.1845	3.4683	4.9049	3.4683		3.6867	3.6867	2.0663	2.0663
H11	2.4405	3.4885	1.3571	1.3571	2.5872	2.5872	2.0663	2.0663	3.6867	3.6867		1.9005	2.6877	1.9005
H12	2.4405	3.4885	2.5872	1.3571	1.3571	2.5872	3.6867	2.0663	2.0663	3.6867	1.9005		1.9005	2.6877
H13	2.4405	3.4885	2.5872	2.5872	1.3571	1.3571	3.6867	3.6867	2.0663	2.0663	2.6877	1.9005		1.9005
H14	2.4405	3.4885	1.3571	2.5872	2.5872	1.3571	2.0663	3.6867	3.6867	2.0663	1.9005	2.6877	1.9005

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.962	B1	B3	B6	57.962
B1	B3	H7	131.760	B1	B3	H11	105.317
B1	B3	H14	105.317	B1	B4	B3	57.962
B1	B4	B5	57.962	B1	B4	H11	105.317
B1	B4	H12	105.317	B1	B5	B6	57.962
B1	B5	H9	131.760	B1	B5	H12	105.317
B1	B5	H13	105.317	B1	B6	H10	131.760
B1	B6	H13	105.317	B1	B6	H14	105.317
B2	B1	B3	131.390	B2	B1	B4	131.390
B2	B1	B5	131.390	B2	B1	B6	131.390
B3	B1	B4	64.077	B3	B1	B5	97.219
B3	B1	B6	64.077	B3	B4	B5	90.000
B3	B4	H8	134.592	B3	B4	H11	48.310
B3	B4	H12	108.977	B3	B6	B5	90.000
B3	B6	H10	134.592	B3	B6	H13	108.977
B3	B6	H14	48.310	B3	H11	B4	83.379
B3	H14	B6	83.379	B4	B1	B5	64.077
B4	B1	B6	97.219	B4	B3	B6	90.000
B4	B3	H7	134.592	B4	B3	H11	48.310
B4	B3	H14	108.977	B4	B5	B6	90.000
B4	B5	H9	134.592	B4	B5	H12	48.310
B4	B5	H13	108.977	B4	H12	B5	83.379
B5	B1	B6	64.077	B5	B4	H8	134.592
B5	B4	H11	108.977	B5	B4	H12	48.310
B5	B6	H10	134.592	B5	B6	H13	48.310
B5	B6	H14	108.977	B5	H13	B6	83.379
B6	B3	H7	134.592	B6	B3	H11	108.977
B6	B3	H14	48.310	B6	B5	H9	134.592
B6	B5	H12	108.977	B6	B5	H13	48.310
H7	B3	H11	108.591	H7	B3	H14	108.591
H8	B4	H11	108.591	H8	B4	H12	108.591
H9	B5	H12	108.591	H9	B5	H13	108.591
H10	B6	H13	108.591	H10	B6	H14	108.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	B	-0.051
2	H	0.036
3	B	-0.229
4	B	-0.229
5	B	-0.229
6	B	-0.229
7	H	0.072
8	H	0.072
9	H	0.072
10	H	0.072
11	H	0.161
12	H	0.161
13	H	0.161
14	H	0.161

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	-2.290	2.290
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.772	0.000	0.000
y	0.000	-36.772	0.000
z	0.000	0.000	-37.146

Traceless
	x	y	z
x	0.187	0.000	0.000
y	0.000	0.187	0.000
z	0.000	0.000	-0.375

Polar
3z²-r²	-0.749
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	9.737	0.000	0.000
y	0.000	9.737	0.000
z	0.000	0.000	7.979

<r²> (average value of r²) Å²

<r²>	101.280
(<r²>)^1/2	10.064

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBE1PBE/3-21G

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: PBE1PBE/3-21G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)