CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-129.594811
Energy at 298.15K	-129.605195
HF Energy	-129.594811
Nuclear repulsion energy	135.356410

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2677	2631	33.89
2	A₁	2664	2618	25.83
3	A₁	1980	1946	25.98
4	A₁	1141	1122	5.40
5	A₁	997	980	0.29
6	A₁	798	784	2.50
7	A₁	702	690	0.57
8	A₂	1421	1397	0.00
9	A₂	843	828	0.00
10	B₁	1937	1904	0.00
11	B₁	1010	993	0.00
12	B₁	769	756	0.00
13	B₁	618	607	0.00
14	B₂	2655	2609	0.00
15	B₂	1659	1630	0.00
16	B₂	786	772	0.00
17	B₂	712	700	0.00
18	B₂	484	475	0.00
19	E	2664	2618	142.86
19	E	2664	2618	142.86
20	E	1938	1905	29.32
20	E	1938	1905	29.32
21	E	1527	1501	64.40
21	E	1527	1501	64.40
22	E	1064	1045	2.37
22	E	1064	1045	2.37
23	E	933	917	5.87
23	E	933	917	5.87
24	E	901	886	22.47
24	E	901	886	22.47
25	E	798	784	0.06
25	E	798	784	0.06
26	E	626	615	9.87
26	E	626	615	9.87
27	E	581	571	4.88
27	E	581	571	4.88

Unscaled Zero Point Vibrational Energy (zpe) 22958.5 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 22563.6 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 B97D3/6-31+G**

A	B	C
0.23339	0.23339	0.16340

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.983
H2	0.000	0.000	2.172
B3	0.000	1.273	-0.144
B4	1.273	0.000	-0.144
B5	0.000	-1.273	-0.144
B6	-1.273	0.000	-0.144
H7	0.000	2.456	-0.003
H8	2.456	0.000	-0.003
H9	0.000	-2.456	-0.003
H10	-2.456	0.000	-0.003
H11	0.961	0.961	-1.047
H12	0.961	-0.961	-1.047
H13	-0.961	-0.961	-1.047
H14	-0.961	0.961	-1.047

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1888	1.7009	1.7009	1.7009	1.7009	2.6466	2.6466	2.6466	2.6466	2.4430	2.4430	2.4430	2.4430
H2	1.1888		2.6433	2.6433	2.6433	2.6433	3.2808	3.2808	3.2808	3.2808	3.4942	3.4942	3.4942	3.4942
B3	1.7009	2.6433		1.8010	2.5470	1.8010	1.1907	2.7699	3.7319	2.7699	1.3550	2.5941	2.5941	1.3550
B4	1.7009	2.6433	1.8010		1.8010	2.5470	2.7699	1.1907	2.7699	3.7319	1.3550	1.3550	2.5941	2.5941
B5	1.7009	2.6433	2.5470	1.8010		1.8010	3.7319	2.7699	1.1907	2.7699	2.5941	1.3550	1.3550	2.5941
B6	1.7009	2.6433	1.8010	2.5470	1.8010		2.7699	3.7319	2.7699	1.1907	2.5941	2.5941	1.3550	1.3550
H7	2.6466	3.2808	1.1907	2.7699	3.7319	2.7699		3.4730	4.9116	3.4730	2.0611	3.6992	3.6992	2.0611
H8	2.6466	3.2808	2.7699	1.1907	2.7699	3.7319	3.4730		3.4730	4.9116	2.0611	2.0611	3.6992	3.6992
H9	2.6466	3.2808	3.7319	2.7699	1.1907	2.7699	4.9116	3.4730		3.4730	3.6992	2.0611	2.0611	3.6992
H10	2.6466	3.2808	2.7699	3.7319	2.7699	1.1907	3.4730	4.9116	3.4730		3.6992	3.6992	2.0611	2.0611
H11	2.4430	3.4942	1.3550	1.3550	2.5941	2.5941	2.0611	2.0611	3.6992	3.6992		1.9212	2.7170	1.9212
H12	2.4430	3.4942	2.5941	1.3550	1.3550	2.5941	3.6992	2.0611	2.0611	3.6992	1.9212		1.9212	2.7170
H13	2.4430	3.4942	2.5941	2.5941	1.3550	1.3550	3.6992	3.6992	2.0611	2.0611	2.7170	1.9212		1.9212
H14	2.4430	3.4942	1.3550	2.5941	2.5941	1.3550	2.0611	3.6992	3.6992	2.0611	1.9212	2.7170	1.9212

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.033	B1	B3	B6	58.033
B1	B3	H7	131.689	B1	B3	H11	105.597
B1	B3	H14	105.597	B1	B4	B3	58.033
B1	B4	B5	58.033	B1	B4	H11	105.597
B1	B4	H12	105.597	B1	B5	B6	58.033
B1	B5	H9	131.689	B1	B5	H12	105.597
B1	B5	H13	105.597	B1	B6	H10	131.689
B1	B6	H13	105.597	B1	B6	H14	105.597
B2	B1	B3	131.520	B2	B1	B4	131.520
B2	B1	B5	131.520	B2	B1	B6	131.520
B3	B1	B4	63.934	B3	B1	B5	96.961
B3	B1	B6	63.934	B3	B4	B5	90.000
B3	B4	H8	134.599	B3	B4	H11	48.352
B3	B4	H12	109.755	B3	B6	B5	90.000
B3	B6	H10	134.599	B3	B6	H13	109.755
B3	B6	H14	48.352	B3	H11	B4	83.295
B3	H14	B6	83.295	B4	B1	B5	63.934
B4	B1	B6	96.961	B4	B3	B6	90.000
B4	B3	H7	134.599	B4	B3	H11	48.352
B4	B3	H14	109.755	B4	B5	B6	90.000
B4	B5	H9	134.599	B4	B5	H12	48.352
B4	B5	H13	109.755	B4	H12	B5	83.295
B5	B1	B6	63.934	B5	B4	H8	134.599
B5	B4	H11	109.755	B5	B4	H12	48.352
B5	B6	H10	134.599	B5	B6	H13	48.352
B5	B6	H14	109.755	B5	H13	B6	83.295
B6	B3	H7	134.599	B6	B3	H11	109.755
B6	B3	H14	48.352	B6	B5	H9	134.599
B6	B5	H12	109.755	B6	B5	H13	48.352
H7	B3	H11	107.944	H7	B3	H14	107.944
H8	B4	H11	107.944	H8	B4	H12	107.944
H9	B5	H12	107.944	H9	B5	H13	107.944
H10	B6	H13	107.944	H10	B6	H14	107.944

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	B	-0.006
2	H	-0.007
3	B	-0.084
4	B	-0.084
5	B	-0.084
6	B	-0.084
7	H	0.028
8	H	0.028
9	H	0.028
10	H	0.028
11	H	0.060
12	H	0.060
13	H	0.060
14	H	0.060

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	-36.530	0.000	0.000
y	0.000	-36.530	0.000
z	0.000	0.000	-36.408

Traceless
	x	y	z
x	-0.061	0.000	0.000
y	0.000	-0.061	0.000
z	0.000	0.000	0.122

Polar
3z²-r²	0.244
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	10.817	0.000	0.000
y	0.000	10.817	0.000
z	0.000	0.000	9.260

<r²> (average value of r²) Å²

<r²>	101.087
(<r²>)^1/2	10.054

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)