CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-128.874909
Energy at 298.15K	-128.885436
HF Energy	-128.874909
Nuclear repulsion energy	135.226174

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2790	2682	34.41
2	A₁	2772	2665	5.33
3	A₁	1965	1888	22.24
4	A₁	1197	1151	15.02
5	A₁	1026	986	0.06
6	A₁	805	774	3.40
7	A₁	733	705	0.49
8	A₂	1420	1364	0.00
9	A₂	842	810	0.00
10	B₁	1916	1841	0.00
11	B₁	1043	1003	0.00
12	B₁	767	737	0.00
13	B₁	634	609	0.00
14	B₂	2758	2651	0.00
15	B₂	1695	1629	0.00
16	B₂	812	781	0.00
17	B₂	737	709	0.00
18	B₂	477	458	0.00
19	E	2767	2660	75.94
19	E	2767	2660	75.94
20	E	1921	1846	21.11
20	E	1921	1846	21.11
21	E	1551	1491	78.22
21	E	1551	1491	78.22
22	E	1106	1063	3.46
22	E	1106	1063	3.46
23	E	953	916	5.50
23	E	953	916	5.50
24	E	929	893	23.47
24	E	929	893	23.47
25	E	822	790	0.40
25	E	822	790	0.40
26	E	642	617	21.73
26	E	642	617	21.73
27	E	590	567	0.50
27	E	590	567	0.49

Unscaled Zero Point Vibrational Energy (zpe) 23474.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 22563.3 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 B3PW91/3-21G

A	B	C
0.23282	0.23282	0.16270

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

Geometric Data calculated at B3PW91/3-21G

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	2.163
B3	0.000	1.279	-0.143
B4	1.279	0.000	-0.143
B5	0.000	-1.279	-0.143
B6	-1.279	0.000	-0.143
H7	0.000	2.454	-0.000
H8	2.454	0.000	-0.000
H9	0.000	-2.454	-0.000
H10	-2.454	0.000	-0.000
H11	0.952	0.952	-1.054
H12	0.952	-0.952	-1.054
H13	-0.952	-0.952	-1.054
H14	-0.952	0.952	-1.054

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1818	1.7028	1.7028	1.7028	1.7028	2.6434	2.6434	2.6434	2.6434	2.4401	2.4401	2.4401	2.4401
H2	1.1818		2.6369	2.6369	2.6369	2.6369	3.2718	3.2718	3.2718	3.2718	3.4873	3.4873	3.4873	3.4873
B3	1.7028	2.6369		1.8086	2.5578	1.8086	1.1840	2.7712	3.7359	2.7712	1.3575	2.5907	2.5907	1.3575
B4	1.7028	2.6369	1.8086		1.8086	2.5578	2.7712	1.1840	2.7712	3.7359	1.3575	1.3575	2.5907	2.5907
B5	1.7028	2.6369	2.5578	1.8086		1.8086	3.7359	2.7712	1.1840	2.7712	2.5907	1.3575	1.3575	2.5907
B6	1.7028	2.6369	1.8086	2.5578	1.8086		2.7712	3.7359	2.7712	1.1840	2.5907	2.5907	1.3575	1.3575
H7	2.6434	3.2718	1.1840	2.7712	3.7359	2.7712		3.4709	4.9086	3.4709	2.0672	3.6902	3.6902	2.0672
H8	2.6434	3.2718	2.7712	1.1840	2.7712	3.7359	3.4709		3.4709	4.9086	2.0672	2.0672	3.6902	3.6902
H9	2.6434	3.2718	3.7359	2.7712	1.1840	2.7712	4.9086	3.4709		3.4709	3.6902	2.0672	2.0672	3.6902
H10	2.6434	3.2718	2.7712	3.7359	2.7712	1.1840	3.4709	4.9086	3.4709		3.6902	3.6902	2.0672	2.0672
H11	2.4401	3.4873	1.3575	1.3575	2.5907	2.5907	2.0672	2.0672	3.6902	3.6902		1.9036	2.6921	1.9036
H12	2.4401	3.4873	2.5907	1.3575	1.3575	2.5907	3.6902	2.0672	2.0672	3.6902	1.9036		1.9036	2.6921
H13	2.4401	3.4873	2.5907	2.5907	1.3575	1.3575	3.6902	3.6902	2.0672	2.0672	2.6921	1.9036		1.9036
H14	2.4401	3.4873	1.3575	2.5907	2.5907	1.3575	2.0672	3.6902	3.6902	2.0672	1.9036	2.6921	1.9036

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.921	B1	B3	B6	57.921
B1	B3	H7	131.771	B1	B3	H11	105.196
B1	B3	H14	105.196	B1	B4	B3	57.921
B1	B4	B5	57.921	B1	B4	H11	105.196
B1	B4	H12	105.196	B1	B5	B6	57.921
B1	B5	H9	131.771	B1	B5	H12	105.196
B1	B5	H13	105.196	B1	B6	H10	131.771
B1	B6	H13	105.196	B1	B6	H14	105.196
B2	B1	B3	131.317	B2	B1	B4	131.317
B2	B1	B5	131.317	B2	B1	B6	131.317
B3	B1	B4	64.158	B3	B1	B5	97.366
B3	B1	B6	64.158	B3	B4	B5	90.000
B3	B4	H8	134.585	B3	B4	H11	48.230
B3	B4	H12	108.991	B3	B6	B5	90.000
B3	B6	H10	134.585	B3	B6	H13	108.991
B3	B6	H14	48.230	B3	H11	B4	83.539
B3	H14	B6	83.539	B4	B1	B5	64.158
B4	B1	B6	97.366	B4	B3	B6	90.000
B4	B3	H7	134.585	B4	B3	H11	48.230
B4	B3	H14	108.991	B4	B5	B6	90.000
B4	B5	H9	134.585	B4	B5	H12	48.230
B4	B5	H13	108.991	B4	H12	B5	83.539
B5	B1	B6	64.158	B5	B4	H8	134.585
B5	B4	H11	108.991	B5	B4	H12	48.230
B5	B6	H10	134.585	B5	B6	H13	48.230
B5	B6	H14	108.991	B5	H13	B6	83.539
B6	B3	H7	134.585	B6	B3	H11	108.991
B6	B3	H14	48.230	B6	B5	H9	134.585
B6	B5	H12	108.991	B6	B5	H13	48.230
H7	B3	H11	108.659	H7	B3	H14	108.659
H8	B4	H11	108.659	H8	B4	H12	108.659
H9	B5	H12	108.659	H9	B5	H13	108.659
H10	B6	H13	108.659	H10	B6	H14	108.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	B	-0.036
2	H	0.024
3	B	-0.212
4	B	-0.212
5	B	-0.212
6	B	-0.212
7	H	0.061
8	H	0.061
9	H	0.061
10	H	0.061
11	H	0.154
12	H	0.154
13	H	0.154
14	H	0.154

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	-2.266	2.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.691	0.000	0.000
y	0.000	-36.691	0.000
z	0.000	0.000	-37.062

Traceless
	x	y	z
x	0.186	0.000	0.000
y	0.000	0.186	0.000
z	0.000	0.000	-0.371

Polar
3z²-r²	-0.742
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	9.766	0.000	0.000
y	0.000	9.766	0.000
z	0.000	0.000	7.984

<r²> (average value of r²) Å²

<r²>	101.392
(<r²>)^1/2	10.069

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)