CCCBDB calculation results Page

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

Energy calculated at CCSD/6-31G(2df,p)

	hartrees
Energy at 0K	-129.242213
Energy at 298.15K	-129.252774
HF Energy	-128.600543
Nuclear repulsion energy	135.814504

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 CCSD/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2778	2626	25.35
2	A₁	2763	2613	6.85
3	A₁	2030	1919	17.17
4	A₁	1202	1136	3.95
5	A₁	1036	980	0.68
6	A₁	834	788	2.24
7	A₁	733	693	0.09
8	A₂	1494	1413	0.00
9	A₂	868	821	0.00
10	B₁	1980	1872	0.00
11	B₁	1061	1003	0.00
12	B₁	778	735	0.00
13	B₁	621	587	0.00
14	B₂	2752	2602	0.00
15	B₂	1735	1640	0.00
16	B₂	824	779	0.00
17	B₂	723	684	0.00
18	B₂	488	461	0.00
19	E	2760	2610	78.98
19	E	2760	2610	78.98
20	E	1985	1877	27.48
20	E	1985	1877	27.48
21	E	1594	1507	102.87
21	E	1594	1507	102.87
22	E	1110	1050	5.14
22	E	1110	1050	5.14
23	E	963	911	14.34
23	E	963	911	14.34
24	E	924	873	23.24
24	E	924	873	23.24
25	E	812	767	0.10
25	E	812	767	0.10
26	E	652	616	16.59
26	E	652	616	16.59
27	E	588	556	2.17
27	E	588	556	2.17

Unscaled Zero Point Vibrational Energy (zpe) 23735.6 cm^-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 22442.0 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 CCSD/6-31G(2df,p)

A	B	C
0.23455	0.23455	0.16421

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

Geometric Data calculated at CCSD/6-31G(2df,p)

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	2.162
B3	0.000	1.272	-0.144
B4	1.272	0.000	-0.144
B5	0.000	-1.272	-0.144
B6	-1.272	0.000	-0.144
H7	0.000	2.446	-0.014
H8	2.446	0.000	-0.014
H9	0.000	-2.446	-0.014
H10	-2.446	0.000	-0.014
H11	0.951	0.951	-1.038
H12	0.951	-0.951	-1.038
H13	-0.951	-0.951	-1.038
H14	-0.951	0.951	-1.038

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1778	1.7002	1.7002	1.7002	1.7002	2.6415	2.6415	2.6415	2.6415	2.4289	2.4289	2.4289	2.4289
H2	1.1778		2.6335	2.6335	2.6335	2.6335	3.2736	3.2736	3.2736	3.2736	3.4716	3.4716	3.4716	3.4716
B3	1.7002	2.6335		1.7990	2.5442	1.7990	1.1807	2.7597	3.7200	2.7597	1.3445	2.5778	2.5778	1.3445
B4	1.7002	2.6335	1.7990		1.7990	2.5442	2.7597	1.1807	2.7597	3.7200	1.3445	1.3445	2.5778	2.5778
B5	1.7002	2.6335	2.5442	1.7990		1.7990	3.7200	2.7597	1.1807	2.7597	2.5778	1.3445	1.3445	2.5778
B6	1.7002	2.6335	1.7990	2.5442	1.7990		2.7597	3.7200	2.7597	1.1807	2.5778	2.5778	1.3445	1.3445
H7	2.6415	3.2736	1.1807	2.7597	3.7200	2.7597		3.4587	4.8913	3.4587	2.0466	3.6727	3.6727	2.0466
H8	2.6415	3.2736	2.7597	1.1807	2.7597	3.7200	3.4587		3.4587	4.8913	2.0466	2.0466	3.6727	3.6727
H9	2.6415	3.2736	3.7200	2.7597	1.1807	2.7597	4.8913	3.4587		3.4587	3.6727	2.0466	2.0466	3.6727
H10	2.6415	3.2736	2.7597	3.7200	2.7597	1.1807	3.4587	4.8913	3.4587		3.6727	3.6727	2.0466	2.0466
H11	2.4289	3.4716	1.3445	1.3445	2.5778	2.5778	2.0466	2.0466	3.6727	3.6727		1.9014	2.6889	1.9014
H12	2.4289	3.4716	2.5778	1.3445	1.3445	2.5778	3.6727	2.0466	2.0466	3.6727	1.9014		1.9014	2.6889
H13	2.4289	3.4716	2.5778	2.5778	1.3445	1.3445	3.6727	3.6727	2.0466	2.0466	2.6889	1.9014		1.9014
H14	2.4289	3.4716	1.3445	2.5778	2.5778	1.3445	2.0466	3.6727	3.6727	2.0466	1.9014	2.6889	1.9014

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.059	B1	B3	B6	58.059
B1	B3	H7	132.121	B1	B3	H11	105.230
B1	B3	H14	105.230	B1	B4	B3	58.059
B1	B4	B5	58.059	B1	B4	H11	105.230
B1	B4	H12	105.230	B1	B5	B6	58.059
B1	B5	H9	132.121	B1	B5	H12	105.230
B1	B5	H13	105.230	B1	B6	H10	132.121
B1	B6	H13	105.230	B1	B6	H14	105.230
B2	B1	B3	131.567	B2	B1	B4	131.567
B2	B1	B5	131.567	B2	B1	B6	131.567
B3	B1	B4	63.882	B3	B1	B5	96.866
B3	B1	B6	63.882	B3	B4	B5	90.000
B3	B4	H8	134.654	B3	B4	H11	48.008
B3	B4	H12	109.327	B3	B6	B5	90.000
B3	B6	H10	134.654	B3	B6	H13	109.327
B3	B6	H14	48.008	B3	H11	B4	83.983
B3	H14	B6	83.983	B4	B1	B5	63.882
B4	B1	B6	96.866	B4	B3	B6	90.000
B4	B3	H7	134.654	B4	B3	H11	48.008
B4	B3	H14	109.327	B4	B5	B6	90.000
B4	B5	H9	134.654	B4	B5	H12	48.008
B4	B5	H13	109.327	B4	H12	B5	83.983
B5	B1	B6	63.882	B5	B4	H8	134.654
B5	B4	H11	109.327	B5	B4	H12	48.008
B5	B6	H10	134.654	B5	B6	H13	48.008
B5	B6	H14	109.327	B5	H13	B6	83.983
B6	B3	H7	134.654	B6	B3	H11	109.327
B6	B3	H14	48.008	B6	B5	H9	134.654
B6	B5	H12	109.327	B6	B5	H13	48.008
H7	B3	H11	108.105	H7	B3	H14	108.105
H8	B4	H11	108.105	H8	B4	H12	108.105
H9	B5	H12	108.105	H9	B5	H13	108.105
H10	B6	H13	108.105	H10	B6	H14	108.105

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: CCSD/6-31G(2df,p)

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: CCSD/6-31G(2df,p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)