CCCBDB calculation results Page

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

Energy calculated at wB97X-D/CEP-121G

	hartrees
Energy at 0K	-19.327661
Energy at 298.15K	-19.338053
HF Energy	-19.327661
Nuclear repulsion energy	66.231835

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 wB97X-D/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2750	2750	17.54
2	A₁	2726	2726	42.15
3	A₁	1955	1955	33.14
4	A₁	1167	1167	8.59
5	A₁	1009	1009	0.01
6	A₁	806	806	1.46
7	A₁	716	716	3.73
8	A₂	1375	1375	0.00
9	A₂	779	779	0.00
10	B₁	1915	1915	0.00
11	B₁	1028	1028	0.00
12	B₁	749	749	0.00
13	B₁	628	628	0.00
14	B₂	2725	2725	0.00
15	B₂	1627	1627	0.00
16	B₂	799	799	0.00
17	B₂	704	704	0.00
18	B₂	456	456	0.00
19	E	2734	2734	114.17
19	E	2734	2734	114.17
20	E	1918	1918	29.92
20	E	1918	1918	29.92
21	E	1492	1492	121.15
21	E	1492	1492	121.15
22	E	1080	1080	3.94
22	E	1080	1080	3.94
23	E	957	957	0.01
23	E	957	957	0.01
24	E	908	908	39.30
24	E	908	908	39.30
25	E	805	805	2.25
25	E	805	805	2.25
26	E	623	623	35.56
26	E	623	623	35.56
27	E	554	554	7.29
27	E	554	554	7.29

Unscaled Zero Point Vibrational Energy (zpe) 23026.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23026.0 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 wB97X-D/CEP-121G

A	B	C
0.22840	0.22840	0.15905

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

Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.987
H2	0.000	0.000	2.168
B3	0.000	1.294	-0.144
B4	1.294	0.000	-0.144
B5	0.000	-1.294	-0.144
B6	-1.294	0.000	-0.144
H7	0.000	2.469	0.004
H8	2.469	0.000	0.004
H9	0.000	-2.469	0.004
H10	-2.469	0.000	0.004
H11	0.977	0.977	-1.059
H12	0.977	-0.977	-1.059
H13	-0.977	-0.977	-1.059
H14	-0.977	0.977	-1.059

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1808	1.7188	1.7188	1.7188	1.7188	2.6576	2.6576	2.6576	2.6576	2.4692	2.4692	2.4692	2.4692
H2	1.1808		2.6496	2.6496	2.6496	2.6496	3.2831	3.2831	3.2831	3.2831	3.5106	3.5106	3.5106	3.5106
B3	1.7188	2.6496		1.8298	2.5877	1.8298	1.1845	2.7915	3.7659	2.7915	1.3756	2.6359	2.6359	1.3756
B4	1.7188	2.6496	1.8298		1.8298	2.5877	2.7915	1.1845	2.7915	3.7659	1.3756	1.3756	2.6359	2.6359
B5	1.7188	2.6496	2.5877	1.8298		1.8298	3.7659	2.7915	1.1845	2.7915	2.6359	1.3756	1.3756	2.6359
B6	1.7188	2.6496	1.8298	2.5877	1.8298		2.7915	3.7659	2.7915	1.1845	2.6359	2.6359	1.3756	1.3756
H7	2.6576	3.2831	1.1845	2.7915	3.7659	2.7915		3.4918	4.9382	3.4918	2.0766	3.7363	3.7363	2.0766
H8	2.6576	3.2831	2.7915	1.1845	2.7915	3.7659	3.4918		3.4918	4.9382	2.0766	2.0766	3.7363	3.7363
H9	2.6576	3.2831	3.7659	2.7915	1.1845	2.7915	4.9382	3.4918		3.4918	3.7363	2.0766	2.0766	3.7363
H10	2.6576	3.2831	2.7915	3.7659	2.7915	1.1845	3.4918	4.9382	3.4918		3.7363	3.7363	2.0766	2.0766
H11	2.4692	3.5106	1.3756	1.3756	2.6359	2.6359	2.0766	2.0766	3.7363	3.7363		1.9537	2.7629	1.9537
H12	2.4692	3.5106	2.6359	1.3756	1.3756	2.6359	3.7363	2.0766	2.0766	3.7363	1.9537		1.9537	2.7629
H13	2.4692	3.5106	2.6359	2.6359	1.3756	1.3756	3.7363	3.7363	2.0766	2.0766	2.7629	1.9537		1.9537
H14	2.4692	3.5106	1.3756	2.6359	2.6359	1.3756	2.0766	3.7363	3.7363	2.0766	1.9537	2.7629	1.9537

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.839	B1	B3	B6	57.839
B1	B3	H7	131.640	B1	B3	H11	105.335
B1	B3	H14	105.335	B1	B4	B3	57.839
B1	B4	B5	57.839	B1	B4	H11	105.335
B1	B4	H12	105.335	B1	B5	B6	57.839
B1	B5	H9	131.640	B1	B5	H12	105.335
B1	B5	H13	105.335	B1	B6	H10	131.640
B1	B6	H13	105.335	B1	B6	H14	105.335
B2	B1	B3	131.167	B2	B1	B4	131.167
B2	B1	B5	131.167	B2	B1	B6	131.167
B3	B1	B4	64.323	B3	B1	B5	97.666
B3	B1	B6	64.323	B3	B4	B5	90.000
B3	B4	H8	134.551	B3	B4	H11	48.312
B3	B4	H12	109.825	B3	B6	B5	90.000
B3	B6	H10	134.551	B3	B6	H13	109.825
B3	B6	H14	48.312	B3	H11	B4	83.377
B3	H14	B6	83.377	B4	B1	B5	64.323
B4	B1	B6	97.666	B4	B3	B6	90.000
B4	B3	H7	134.551	B4	B3	H11	48.312
B4	B3	H14	109.825	B4	B5	B6	90.000
B4	B5	H9	134.551	B4	B5	H12	48.312
B4	B5	H13	109.825	B4	H12	B5	83.377
B5	B1	B6	64.323	B5	B4	H8	134.551
B5	B4	H11	109.825	B5	B4	H12	48.312
B5	B6	H10	134.551	B5	B6	H13	48.312
B5	B6	H14	109.825	B5	H13	B6	83.377
B6	B3	H7	134.551	B6	B3	H11	109.825
B6	B3	H14	48.312	B6	B5	H9	134.551
B6	B5	H12	109.825	B6	B5	H13	48.312
H7	B3	H11	108.177	H7	B3	H14	108.177
H8	B4	H11	108.177	H8	B4	H12	108.177
H9	B5	H12	108.177	H9	B5	H13	108.177
H10	B6	H13	108.177	H10	B6	H14	108.177

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)

Number	Element	Mulliken
1	B	0.012
2	H	0.165
3	B	-0.314
4	B	-0.314
5	B	-0.314
6	B	-0.314
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.115

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	-2.547	2.547
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.990	0.000	0.000
y	0.000	-35.990	0.000
z	0.000	0.000	-36.335

Traceless
	x	y	z
x	0.172	0.000	0.000
y	0.000	0.172	0.000
z	0.000	0.000	-0.345

Polar
3z²-r²	-0.690
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	10.166	0.000	0.000
y	0.000	10.166	0.000
z	0.000	0.000	8.591

<r²> (average value of r²) Å²

<r²>	87.021
(<r²>)^1/2	9.329

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: wB97X-D/CEP-121G

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: wB97X-D/CEP-121G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)