CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-129.596261
Energy at 298.15K	-129.606781
HF Energy	-129.596261
Nuclear repulsion energy	136.488089

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2721	2608	22.85
2	A₁	2706	2594	24.15
3	A₁	2035	1951	16.36
4	A₁	1168	1119	3.75
5	A₁	1014	972	0.22
6	A₁	822	788	2.60
7	A₁	716	686	0.21
8	A₂	1512	1450	0.00
9	A₂	864	828	0.00
10	B₁	1997	1914	0.00
11	B₁	1020	978	0.00
12	B₁	784	752	0.00
13	B₁	611	586	0.00
14	B₂	2698	2586	0.00
15	B₂	1731	1659	0.00
16	B₂	811	778	0.00
17	B₂	732	702	0.00
18	B₂	496	475	0.00
19	E	2708	2595	116.38
19	E	2708	2595	116.38
20	E	1995	1913	23.39
20	E	1995	1913	23.39
21	E	1601	1534	74.86
21	E	1601	1534	74.86
22	E	1083	1038	2.16
22	E	1083	1038	2.16
23	E	952	913	10.04
23	E	952	913	10.04
24	E	909	872	20.51
24	E	909	872	20.51
25	E	810	777	0.01
25	E	810	777	0.01
26	E	649	622	9.42
26	E	649	622	9.42
27	E	598	573	2.00
27	E	598	573	2.00

Unscaled Zero Point Vibrational Energy (zpe) 23523.0 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 22549.1 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 B1B95/6-311G*

A	B	C
0.23709	0.23709	0.16663

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

Geometric Data calculated at B1B95/6-311G*

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	2.163
B3	0.000	1.261	-0.142
B4	1.261	0.000	-0.142
B5	0.000	-1.261	-0.142
B6	-1.261	0.000	-0.142
H7	0.000	2.436	-0.016
H8	2.436	0.000	-0.016
H9	0.000	-2.436	-0.016
H10	-2.436	0.000	-0.016
H11	0.946	0.946	-1.044
H12	0.946	-0.946	-1.044
H13	-0.946	-0.946	-1.044
H14	-0.946	0.946	-1.044

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1807	1.6891	1.6891	1.6891	1.6891	2.6329	2.6329	2.6329	2.6329	2.4280	2.4280	2.4280	2.4280
H2	1.1807		2.6269	2.6269	2.6269	2.6269	3.2685	3.2685	3.2685	3.2685	3.4748	3.4748	3.4748	3.4748
B3	1.6891	2.6269		1.7833	2.5220	1.7833	1.1821	2.7463	3.6996	2.7463	1.3448	2.5648	2.5648	1.3448
B4	1.6891	2.6269	1.7833		1.7833	2.5220	2.7463	1.1821	2.7463	3.6996	1.3448	1.3448	2.5648	2.5648
B5	1.6891	2.6269	2.5220	1.7833		1.7833	3.6996	2.7463	1.1821	2.7463	2.5648	1.3448	1.3448	2.5648
B6	1.6891	2.6269	1.7833	2.5220	1.7833		2.7463	3.6996	2.7463	1.1821	2.5648	2.5648	1.3448	1.3448
H7	2.6329	3.2685	1.1821	2.7463	3.6996	2.7463		3.4456	4.8728	3.4456	2.0431	3.6592	3.6592	2.0431
H8	2.6329	3.2685	2.7463	1.1821	2.7463	3.6996	3.4456		3.4456	4.8728	2.0431	2.0431	3.6592	3.6592
H9	2.6329	3.2685	3.6996	2.7463	1.1821	2.7463	4.8728	3.4456		3.4456	3.6592	2.0431	2.0431	3.6592
H10	2.6329	3.2685	2.7463	3.6996	2.7463	1.1821	3.4456	4.8728	3.4456		3.6592	3.6592	2.0431	2.0431
H11	2.4280	3.4748	1.3448	1.3448	2.5648	2.5648	2.0431	2.0431	3.6592	3.6592		1.8911	2.6745	1.8911
H12	2.4280	3.4748	2.5648	1.3448	1.3448	2.5648	3.6592	2.0431	2.0431	3.6592	1.8911		1.8911	2.6745
H13	2.4280	3.4748	2.5648	2.5648	1.3448	1.3448	3.6592	3.6592	2.0431	2.0431	2.6745	1.8911		1.8911
H14	2.4280	3.4748	1.3448	2.5648	2.5648	1.3448	2.0431	3.6592	3.6592	2.0431	1.8911	2.6745	1.8911

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.137	B1	B3	B6	58.137
B1	B3	H7	132.188	B1	B3	H11	105.754
B1	B3	H14	105.754	B1	B4	B3	58.137
B1	B4	B5	58.137	B1	B4	H11	105.754
B1	B4	H12	105.754	B1	B5	B6	58.137
B1	B5	H9	132.188	B1	B5	H12	105.754
B1	B5	H13	105.754	B1	B6	H10	132.188
B1	B6	H13	105.754	B1	B6	H14	105.754
B2	B1	B3	131.708	B2	B1	B4	131.708
B2	B1	B5	131.708	B2	B1	B6	131.708
B3	B1	B4	63.726	B3	B1	B5	96.584
B3	B1	B6	63.726	B3	B4	B5	90.000
B3	B4	H8	134.676	B3	B4	H11	48.467
B3	B4	H12	109.349	B3	B6	B5	90.000
B3	B6	H10	134.676	B3	B6	H13	109.349
B3	B6	H14	48.467	B3	H11	B4	83.066
B3	H14	B6	83.066	B4	B1	B5	63.726
B4	B1	B6	96.584	B4	B3	B6	90.000
B4	B3	H7	134.676	B4	B3	H11	48.467
B4	B3	H14	109.349	B4	B5	B6	90.000
B4	B5	H9	134.676	B4	B5	H12	48.467
B4	B5	H13	109.349	B4	H12	B5	83.066
B5	B1	B6	63.726	B5	B4	H8	134.676
B5	B4	H11	109.349	B5	B4	H12	48.467
B5	B6	H10	134.676	B5	B6	H13	48.467
B5	B6	H14	109.349	B5	H13	B6	83.066
B6	B3	H7	134.676	B6	B3	H11	109.349
B6	B3	H14	48.467	B6	B5	H9	134.676
B6	B5	H12	109.349	B6	B5	H13	48.467
H7	B3	H11	107.735	H7	B3	H14	107.735
H8	B4	H11	107.735	H8	B4	H12	107.735
H9	B5	H12	107.735	H9	B5	H13	107.735
H10	B6	H13	107.735	H10	B6	H14	107.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	B	-0.432
2	H	0.039
3	B	-0.238
4	B	-0.238
5	B	-0.238
6	B	-0.238
7	H	0.103
8	H	0.103
9	H	0.103
10	H	0.103
11	H	0.233
12	H	0.233
13	H	0.233
14	H	0.233

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	-2.277	2.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.223	0.000	0.000
y	0.000	-36.223	0.000
z	0.000	0.000	-36.055

Traceless
	x	y	z
x	-0.084	0.000	0.000
y	0.000	-0.084	0.000
z	0.000	0.000	0.167

Polar
3z²-r²	0.335
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	10.420	0.000	0.000
y	0.000	10.420	0.000
z	0.000	0.000	8.894

<r²> (average value of r²) Å²

<r²>	99.556
(<r²>)^1/2	9.978

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)