CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-129.100551
Energy at 298.15K	-129.111141
HF Energy	-128.577839
Nuclear repulsion energy	135.946829

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2754	2622	23.61
2	A₁	2740	2609	18.31
3	A₁	2051	1953	22.75
4	A₁	1238	1179	7.37
5	A₁	1058	1007	0.16
6	A₁	839	799	2.07
7	A₁	734	699	0.62
8	A₂	1491	1420	0.00
9	A₂	867	826	0.00
10	B₁	1999	1904	0.00
11	B₁	1067	1016	0.00
12	B₁	786	748	0.00
13	B₁	639	609	0.00
14	B₂	2732	2602	0.00
15	B₂	1745	1662	0.00
16	B₂	825	785	0.00
17	B₂	739	704	0.00
18	B₂	502	478	0.00
19	E	2740	2609	95.23
19	E	2740	2609	95.23
20	E	2005	1909	27.28
20	E	2005	1909	27.28
21	E	1601	1525	104.83
21	E	1601	1525	104.83
22	E	1138	1084	4.62
22	E	1138	1084	4.62
23	E	970	924	7.21
23	E	970	924	7.21
24	E	932	887	26.30
24	E	932	887	26.30
25	E	826	786	0.33
25	E	826	786	0.33
26	E	652	620	16.66
26	E	652	620	16.66
27	E	598	570	1.91
27	E	598	570	1.91

Unscaled Zero Point Vibrational Energy (zpe) 23863.3 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 22725.0 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 QCISD/6-31G*

A	B	C
0.23550	0.23550	0.16465

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.976
H2	0.000	0.000	2.164
B3	0.000	1.268	-0.145
B4	1.268	0.000	-0.145
B5	0.000	-1.268	-0.145
B6	-1.268	0.000	-0.145
H7	0.000	2.449	0.002
H8	2.449	0.000	0.002
H9	0.000	-2.449	0.002
H10	-2.449	0.000	0.002
H11	0.956	0.956	-1.039
H12	0.956	-0.956	-1.039
H13	-0.956	-0.956	-1.039
H14	-0.956	0.956	-1.039

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1876	1.6926	1.6926	1.6926	1.6926	2.6355	2.6355	2.6355	2.6355	2.4267	2.4267	2.4267	2.4267
H2	1.1876		2.6339	2.6339	2.6339	2.6339	3.2664	3.2664	3.2664	3.2664	3.4763	3.4763	3.4763	3.4763
B3	1.6926	2.6339		1.7936	2.5365	1.7936	1.1896	2.7617	3.7200	2.7617	1.3458	2.5814	2.5814	1.3458
B4	1.6926	2.6339	1.7936		1.7936	2.5365	2.7617	1.1896	2.7617	3.7200	1.3458	1.3458	2.5814	2.5814
B5	1.6926	2.6339	2.5365	1.7936		1.7936	3.7200	2.7617	1.1896	2.7617	2.5814	1.3458	1.3458	2.5814
B6	1.6926	2.6339	1.7936	2.5365	1.7936		2.7617	3.7200	2.7617	1.1896	2.5814	2.5814	1.3458	1.3458
H7	2.6355	3.2664	1.1896	2.7617	3.7200	2.7617		3.4632	4.8976	3.4632	2.0555	3.6870	3.6870	2.0555
H8	2.6355	3.2664	2.7617	1.1896	2.7617	3.7200	3.4632		3.4632	4.8976	2.0555	2.0555	3.6870	3.6870
H9	2.6355	3.2664	3.7200	2.7617	1.1896	2.7617	4.8976	3.4632		3.4632	3.6870	2.0555	2.0555	3.6870
H10	2.6355	3.2664	2.7617	3.7200	2.7617	1.1896	3.4632	4.8976	3.4632		3.6870	3.6870	2.0555	2.0555
H11	2.4267	3.4763	1.3458	1.3458	2.5814	2.5814	2.0555	2.0555	3.6870	3.6870		1.9130	2.7053	1.9130
H12	2.4267	3.4763	2.5814	1.3458	1.3458	2.5814	3.6870	2.0555	2.0555	3.6870	1.9130		1.9130	2.7053
H13	2.4267	3.4763	2.5814	2.5814	1.3458	1.3458	3.6870	3.6870	2.0555	2.0555	2.7053	1.9130		1.9130
H14	2.4267	3.4763	1.3458	2.5814	2.5814	1.3458	2.0555	3.6870	3.6870	2.0555	1.9130	2.7053	1.9130

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.005	B1	B3	B6	58.005
B1	B3	H7	131.446	B1	B3	H11	105.443
B1	B3	H14	105.443	B1	B4	B3	58.005
B1	B4	B5	58.005	B1	B4	H11	105.443
B1	B4	H12	105.443	B1	B5	B6	58.005
B1	B5	H9	131.446	B1	B5	H12	105.443
B1	B5	H13	105.443	B1	B6	H10	131.446
B1	B6	H13	105.443	B1	B6	H14	105.443
B2	B1	B3	131.469	B2	B1	B4	131.469
B2	B1	B5	131.469	B2	B1	B6	131.469
B3	B1	B4	63.990	B3	B1	B5	97.062
B3	B1	B6	63.990	B3	B4	B5	90.000
B3	B4	H8	134.564	B3	B4	H11	48.213
B3	B4	H12	109.800	B3	B6	B5	90.000
B3	B6	H10	134.564	B3	B6	H13	109.800
B3	B6	H14	48.213	B3	H11	B4	83.574
B3	H14	B6	83.574	B4	B1	B5	63.990
B4	B1	B6	97.062	B4	B3	B6	90.000
B4	B3	H7	134.564	B4	B3	H11	48.213
B4	B3	H14	109.800	B4	B5	B6	90.000
B4	B5	H9	134.564	B4	B5	H12	48.213
B4	B5	H13	109.800	B4	H12	B5	83.574
B5	B1	B6	63.990	B5	B4	H8	134.564
B5	B4	H11	109.800	B5	B4	H12	48.213
B5	B6	H10	134.564	B5	B6	H13	48.213
B5	B6	H14	109.800	B5	H13	B6	83.574
B6	B3	H7	134.564	B6	B3	H11	109.800
B6	B3	H14	48.213	B6	B5	H9	134.564
B6	B5	H12	109.800	B6	B5	H13	48.213
H7	B3	H11	108.169	H7	B3	H14	108.169
H8	B4	H11	108.169	H8	B4	H12	108.169
H9	B5	H12	108.169	H9	B5	H13	108.169
H10	B6	H13	108.169	H10	B6	H14	108.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)