CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-129.532314
Energy at 298.15K	-129.542533
HF Energy	-129.532314
Nuclear repulsion energy	134.563934

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2647	2642	31.38
2	A₁	2634	2629	16.85
3	A₁	1931	1928	20.60
4	A₁	1123	1120	2.78
5	A₁	975	973	0.11
6	A₁	780	779	1.50
7	A₁	686	685	0.32
8	A₂	1374	1371	0.00
9	A₂	810	808	0.00
10	B₁	1881	1878	0.00
11	B₁	998	996	0.00
12	B₁	737	735	0.00
13	B₁	612	610	0.00
14	B₂	2617	2612	0.00
15	B₂	1626	1623	0.00
16	B₂	775	773	0.00
17	B₂	685	684	0.00
18	B₂	450	449	0.00
19	E	2629	2624	110.90
19	E	2629	2624	110.90
20	E	1883	1880	24.92
20	E	1883	1880	24.92
21	E	1492	1490	68.35
21	E	1492	1490	68.35
22	E	1040	1038	2.55
22	E	1040	1038	2.55
23	E	907	905	10.70
23	E	907	905	10.70
24	E	877	876	19.70
24	E	877	876	19.70
25	E	767	765	0.00
25	E	767	765	0.00
26	E	603	602	17.22
26	E	603	602	17.22
27	E	557	556	2.53
27	E	557	556	2.53

Unscaled Zero Point Vibrational Energy (zpe) 22424.2 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 22381.6 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 BLYP/aug-cc-pVDZ

A	B	C
0.23069	0.23069	0.16098

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.984
H2	0.000	0.000	2.176
B3	0.000	1.284	-0.145
B4	1.284	0.000	-0.145
B5	0.000	-1.284	-0.145
B6	-1.284	0.000	-0.145
H7	0.000	2.469	0.001
H8	2.469	0.000	0.001
H9	0.000	-2.469	0.001
H10	-2.469	0.000	0.001
H11	0.967	0.967	-1.049
H12	0.967	-0.967	-1.049
H13	-0.967	-0.967	-1.049
H14	-0.967	0.967	-1.049

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1920	1.7102	1.7102	1.7102	1.7102	2.6577	2.6577	2.6577	2.6577	2.4503	2.4503	2.4503	2.4503
H2	1.1920		2.6530	2.6530	2.6530	2.6530	3.2906	3.2906	3.2906	3.2906	3.5033	3.5033	3.5033	3.5033
B3	1.7102	2.6530		1.8159	2.5681	1.8159	1.1941	2.7869	3.7560	2.7869	1.3610	2.6110	2.6110	1.3610
B4	1.7102	2.6530	1.8159		1.8159	2.5681	2.7869	1.1941	2.7869	3.7560	1.3610	1.3610	2.6110	2.6110
B5	1.7102	2.6530	2.5681	1.8159		1.8159	3.7560	2.7869	1.1941	2.7869	2.6110	1.3610	1.3610	2.6110
B6	1.7102	2.6530	1.8159	2.5681	1.8159		2.7869	3.7560	2.7869	1.1941	2.6110	2.6110	1.3610	1.3610
H7	2.6577	3.2906	1.1941	2.7869	3.7560	2.7869		3.4919	4.9383	3.4919	2.0725	3.7206	3.7206	2.0725
H8	2.6577	3.2906	2.7869	1.1941	2.7869	3.7560	3.4919		3.4919	4.9383	2.0725	2.0725	3.7206	3.7206
H9	2.6577	3.2906	3.7560	2.7869	1.1941	2.7869	4.9383	3.4919		3.4919	3.7206	2.0725	2.0725	3.7206
H10	2.6577	3.2906	2.7869	3.7560	2.7869	1.1941	3.4919	4.9383	3.4919		3.7206	3.7206	2.0725	2.0725
H11	2.4503	3.5033	1.3610	1.3610	2.6110	2.6110	2.0725	2.0725	3.7206	3.7206		1.9334	2.7342	1.9334
H12	2.4503	3.5033	2.6110	1.3610	1.3610	2.6110	3.7206	2.0725	2.0725	3.7206	1.9334		1.9334	2.7342
H13	2.4503	3.5033	2.6110	2.6110	1.3610	1.3610	3.7206	3.7206	2.0725	2.0725	2.7342	1.9334		1.9334
H14	2.4503	3.5033	1.3610	2.6110	2.6110	1.3610	2.0725	3.7206	3.7206	2.0725	1.9334	2.7342	1.9334

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.933	B1	B3	B6	57.933
B1	B3	H7	131.615	B1	B3	H11	105.285
B1	B3	H14	105.285	B1	B4	B3	57.933
B1	B4	B5	57.933	B1	B4	H11	105.285
B1	B4	H12	105.285	B1	B5	B6	57.933
B1	B5	H9	131.615	B1	B5	H12	105.285
B1	B5	H13	105.285	B1	B6	H10	131.615
B1	B6	H13	105.285	B1	B6	H14	105.285
B2	B1	B3	131.339	B2	B1	B4	131.339
B2	B1	B5	131.339	B2	B1	B6	131.339
B3	B1	B4	64.134	B3	B1	B5	97.323
B3	B1	B6	64.134	B3	B4	B5	90.000
B3	B4	H8	134.569	B3	B4	H11	48.155
B3	B4	H12	109.716	B3	B6	B5	90.000
B3	B6	H10	134.569	B3	B6	H13	109.716
B3	B6	H14	48.155	B3	H11	B4	83.690
B3	H14	B6	83.690	B4	B1	B5	64.134
B4	B1	B6	97.323	B4	B3	B6	90.000
B4	B3	H7	134.569	B4	B3	H11	48.155
B4	B3	H14	109.716	B4	B5	B6	90.000
B4	B5	H9	134.569	B4	B5	H12	48.155
B4	B5	H13	109.716	B4	H12	B5	83.690
B5	B1	B6	64.134	B5	B4	H8	134.569
B5	B4	H11	109.716	B5	B4	H12	48.155
B5	B6	H10	134.569	B5	B6	H13	48.155
B5	B6	H14	109.716	B5	H13	B6	83.690
B6	B3	H7	134.569	B6	B3	H11	109.716
B6	B3	H14	48.155	B6	B5	H9	134.569
B6	B5	H12	109.716	B6	B5	H13	48.155
H7	B3	H11	108.233	H7	B3	H14	108.233
H8	B4	H11	108.233	H8	B4	H12	108.233
H9	B5	H12	108.233	H9	B5	H13	108.233
H10	B6	H13	108.233	H10	B6	H14	108.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	B	-0.516
2	H	1.081
3	B	-2.742
4	B	-2.742
5	B	-2.742
6	B	-2.742
7	H	1.476
8	H	1.476
9	H	1.476
10	H	1.476
11	H	1.125
12	H	1.125
13	H	1.125
14	H	1.125

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	-2.161	2.161
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.096	0.000	0.000
y	0.000	-37.096	0.000
z	0.000	0.000	-37.003

Traceless
	x	y	z
x	-0.047	0.000	0.000
y	0.000	-0.047	0.000
z	0.000	0.000	0.093

Polar
3z²-r²	0.187
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	11.390	0.000	0.000
y	0.000	11.390	0.000
z	0.000	0.000	9.776

<r²> (average value of r²) Å²

<r²>	102.393
(<r²>)^1/2	10.119

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: BLYP/aug-cc-pVDZ

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: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)