CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-129.171050
Energy at 298.15K	-129.181725
HF Energy	-128.592674
Nuclear repulsion energy	136.256416

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 MP3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2811	2615	32.69
2	A₁	2796	2601	19.53
3	A₁	2070	1926	25.56
4	A₁	1236	1150	5.84
5	A₁	1056	982	0.28
6	A₁	843	785	2.00
7	A₁	738	687	0.32
8	A₂	1530	1423	0.00
9	A₂	883	822	0.00
10	B₁	2024	1883	0.00
11	B₁	1081	1006	0.00
12	B₁	790	735	0.00
13	B₁	649	604	0.00
14	B₂	2786	2592	0.00
15	B₂	1765	1643	0.00
16	B₂	835	777	0.00
17	B₂	739	688	0.00
18	B₂	497	462	0.00
19	E	2794	2600	117.78
19	E	2794	2600	117.78
20	E	2027	1887	32.82
20	E	2027	1887	32.82
21	E	1624	1511	111.40
21	E	1624	1511	111.40
22	E	1145	1066	7.59
22	E	1145	1066	7.59
23	E	980	912	14.88
23	E	980	912	14.88
24	E	941	876	23.39
24	E	941	876	23.39
25	E	827	769	0.09
25	E	827	769	0.09
26	E	660	614	17.92
26	E	660	614	17.92
27	E	607	565	2.10
27	E	607	565	2.10

Unscaled Zero Point Vibrational Energy (zpe) 24169.3 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 22489.5 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 MP3/6-31+G**

A	B	C
0.23609	0.23609	0.16508

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.979
H2	0.000	0.000	2.155
B3	0.000	1.269	-0.145
B4	1.269	0.000	-0.145
B5	0.000	-1.269	-0.145
B6	-1.269	0.000	-0.145
H7	0.000	2.439	-0.007
H8	2.439	0.000	-0.007
H9	0.000	-2.439	-0.007
H10	-2.439	0.000	-0.007
H11	0.949	0.949	-1.031
H12	0.949	-0.949	-1.031
H13	-0.949	-0.949	-1.031
H14	-0.949	0.949	-1.031

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1759	1.6948	1.6948	1.6948	1.6948	2.6303	2.6303	2.6303	2.6303	2.4163	2.4163	2.4163	2.4163
H2	1.1759		2.6264	2.6264	2.6264	2.6264	3.2586	3.2586	3.2586	3.2586	3.4564	3.4564	3.4564	3.4564
B3	1.6948	2.6264		1.7942	2.5374	1.7942	1.1783	2.7525	3.7101	2.7525	1.3368	2.5697	2.5697	1.3368
B4	1.6948	2.6264	1.7942		1.7942	2.5374	2.7525	1.1783	2.7525	3.7101	1.3368	1.3368	2.5697	2.5697
B5	1.6948	2.6264	2.5374	1.7942		1.7942	3.7101	2.7525	1.1783	2.7525	2.5697	1.3368	1.3368	2.5697
B6	1.6948	2.6264	1.7942	2.5374	1.7942		2.7525	3.7101	2.7525	1.1783	2.5697	2.5697	1.3368	1.3368
H7	2.6303	3.2586	1.1783	2.7525	3.7101	2.7525		3.4490	4.8776	3.4490	2.0417	3.6643	3.6643	2.0417
H8	2.6303	3.2586	2.7525	1.1783	2.7525	3.7101	3.4490		3.4490	4.8776	2.0417	2.0417	3.6643	3.6643
H9	2.6303	3.2586	3.7101	2.7525	1.1783	2.7525	4.8776	3.4490		3.4490	3.6643	2.0417	2.0417	3.6643
H10	2.6303	3.2586	2.7525	3.7101	2.7525	1.1783	3.4490	4.8776	3.4490		3.6643	3.6643	2.0417	2.0417
H11	2.4163	3.4564	1.3368	1.3368	2.5697	2.5697	2.0417	2.0417	3.6643	3.6643		1.8981	2.6844	1.8981
H12	2.4163	3.4564	2.5697	1.3368	1.3368	2.5697	3.6643	2.0417	2.0417	3.6643	1.8981		1.8981	2.6844
H13	2.4163	3.4564	2.5697	2.5697	1.3368	1.3368	3.6643	3.6643	2.0417	2.0417	2.6844	1.8981		1.8981
H14	2.4163	3.4564	1.3368	2.5697	2.5697	1.3368	2.0417	3.6643	3.6643	2.0417	1.8981	2.6844	1.8981

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.040	B1	B3	B6	58.040
B1	B3	H7	131.723	B1	B3	H11	105.084
B1	B3	H14	105.084	B1	B4	B3	58.040
B1	B4	B5	58.040	B1	B4	H11	105.084
B1	B4	H12	105.084	B1	B5	B6	58.040
B1	B5	H9	131.723	B1	B5	H12	105.084
B1	B5	H13	105.084	B1	B6	H10	131.723
B1	B6	H13	105.084	B1	B6	H14	105.084
B2	B1	B3	131.533	B2	B1	B4	131.533
B2	B1	B5	131.533	B2	B1	B6	131.533
B3	B1	B4	63.920	B3	B1	B5	96.935
B3	B1	B6	63.920	B3	B4	B5	90.000
B3	B4	H8	134.605	B3	B4	H11	47.850
B3	B4	H12	109.448	B3	B6	B5	90.000
B3	B6	H10	134.605	B3	B6	H13	109.448
B3	B6	H14	47.850	B3	H11	B4	84.300
B3	H14	B6	84.300	B4	B1	B5	63.920
B4	B1	B6	96.935	B4	B3	B6	90.000
B4	B3	H7	134.605	B4	B3	H11	47.850
B4	B3	H14	109.448	B4	B5	B6	90.000
B4	B5	H9	134.605	B4	B5	H12	47.850
B4	B5	H13	109.448	B4	H12	B5	84.300
B5	B1	B6	63.920	B5	B4	H8	134.605
B5	B4	H11	109.448	B5	B4	H12	47.850
B5	B6	H10	134.605	B5	B6	H13	47.850
B5	B6	H14	109.448	B5	H13	B6	84.300
B6	B3	H7	134.605	B6	B3	H11	109.448
B6	B3	H14	47.850	B6	B5	H9	134.605
B6	B5	H12	109.448	B6	B5	H13	47.850
H7	B3	H11	108.375	H7	B3	H14	108.375
H8	B4	H11	108.375	H8	B4	H12	108.375
H9	B5	H12	108.375	H9	B5	H13	108.375
H10	B6	H13	108.375	H10	B6	H14	108.375

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP3/6-31+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: MP3/6-31+G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)