CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-129.331133
Energy at 298.15K	-129.341797
HF Energy	-128.623444
Nuclear repulsion energy	137.060738

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 MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2775	2634	22.38
2	A₁	2763	2623	11.49
3	A₁	2037	1934	10.63
4	A₁	1191	1131	3.60
5	A₁	1027	975	0.25
6	A₁	837	795	1.91
7	A₁	733	696	0.09
8	A₂	1547	1469	0.00
9	A₂	900	854	0.00
10	B₁	2000	1899	0.00
11	B₁	1057	1004	0.00
12	B₁	796	756	0.00
13	B₁	631	599	0.00
14	B₂	2750	2611	0.00
15	B₂	1741	1653	0.00
16	B₂	819	777	0.00
17	B₂	741	703	0.00
18	B₂	496	471	0.00
19	E	2759	2619	95.89
19	E	2759	2619	95.89
20	E	1998	1897	20.68
20	E	1998	1897	20.68
21	E	1605	1524	82.64
21	E	1605	1524	82.64
22	E	1106	1050	3.95
22	E	1106	1050	3.95
23	E	973	924	16.54
23	E	973	924	16.54
24	E	923	876	14.32
24	E	923	876	14.32
25	E	824	783	0.06
25	E	824	783	0.06
26	E	657	624	10.01
26	E	657	624	10.01
27	E	608	578	2.84
27	E	608	578	2.84

Unscaled Zero Point Vibrational Energy (zpe) 23872.6 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 22664.6 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 MP2=FULL/cc-pVTZ

A	B	C
0.23878	0.23878	0.16773

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

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	2.152
B3	0.000	1.259	-0.143
B4	1.259	0.000	-0.143
B5	0.000	-1.259	-0.143
B6	-1.259	0.000	-0.143
H7	0.000	2.427	-0.012
H8	2.427	0.000	-0.012
H9	0.000	-2.427	-0.012
H10	-2.427	0.000	-0.012
H11	0.933	0.933	-1.037
H12	0.933	-0.933	-1.037
H13	-0.933	-0.933	-1.037
H14	-0.933	0.933	-1.037

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1731	1.6855	1.6855	1.6855	1.6855	2.6208	2.6208	2.6208	2.6208	2.4089	2.4089	2.4089	2.4089
H2	1.1731		2.6168	2.6168	2.6168	2.6168	3.2508	3.2508	3.2508	3.2508	3.4506	3.4506	3.4506	3.4506
B3	1.6855	2.6168		1.7798	2.5170	1.7798	1.1754	2.7367	3.6874	2.7367	1.3326	2.5443	2.5443	1.3326
B4	1.6855	2.6168	1.7798		1.7798	2.5170	2.7367	1.1754	2.7367	3.6874	1.3326	1.3326	2.5443	2.5443
B5	1.6855	2.6168	2.5170	1.7798		1.7798	3.6874	2.7367	1.1754	2.7367	2.5443	1.3326	1.3326	2.5443
B6	1.6855	2.6168	1.7798	2.5170	1.7798		2.7367	3.6874	2.7367	1.1754	2.5443	2.5443	1.3326	1.3326
H7	2.6208	3.2508	1.1754	2.7367	3.6874	2.7367		3.4317	4.8532	3.4317	2.0377	3.6345	3.6345	2.0377
H8	2.6208	3.2508	2.7367	1.1754	2.7367	3.6874	3.4317		3.4317	4.8532	2.0377	2.0377	3.6345	3.6345
H9	2.6208	3.2508	3.6874	2.7367	1.1754	2.7367	4.8532	3.4317		3.4317	3.6345	2.0377	2.0377	3.6345
H10	2.6208	3.2508	2.7367	3.6874	2.7367	1.1754	3.4317	4.8532	3.4317		3.6345	3.6345	2.0377	2.0377
H11	2.4089	3.4506	1.3326	1.3326	2.5443	2.5443	2.0377	2.0377	3.6345	3.6345		1.8663	2.6393	1.8663
H12	2.4089	3.4506	2.5443	1.3326	1.3326	2.5443	3.6345	2.0377	2.0377	3.6345	1.8663		1.8663	2.6393
H13	2.4089	3.4506	2.5443	2.5443	1.3326	1.3326	3.6345	3.6345	2.0377	2.0377	2.6393	1.8663		1.8663
H14	2.4089	3.4506	1.3326	2.5443	2.5443	1.3326	2.0377	3.6345	3.6345	2.0377	1.8663	2.6393	1.8663

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.132	B1	B3	B6	58.132
B1	B3	H7	131.898	B1	B3	H11	105.304
B1	B3	H14	105.304	B1	B4	B3	58.132
B1	B4	B5	58.132	B1	B4	H11	105.304
B1	B4	H12	105.304	B1	B5	B6	58.132
B1	B5	H9	131.898	B1	B5	H12	105.304
B1	B5	H13	105.304	B1	B6	H10	131.898
B1	B6	H13	105.304	B1	B6	H14	105.304
B2	B1	B3	131.698	B2	B1	B4	131.698
B2	B1	B5	131.698	B2	B1	B6	131.698
B3	B1	B4	63.737	B3	B1	B5	96.604
B3	B1	B6	63.737	B3	B4	B5	90.000
B3	B4	H8	134.644	B3	B4	H11	48.103
B3	B4	H12	108.813	B3	B6	B5	90.000
B3	B6	H10	134.644	B3	B6	H13	108.813
B3	B6	H14	48.103	B3	H11	B4	83.794
B3	H14	B6	83.794	B4	B1	B5	63.737
B4	B1	B6	96.604	B4	B3	B6	90.000
B4	B3	H7	134.644	B4	B3	H11	48.103
B4	B3	H14	108.813	B4	B5	B6	90.000
B4	B5	H9	134.644	B4	B5	H12	48.103
B4	B5	H13	108.813	B4	H12	B5	83.794
B5	B1	B6	63.737	B5	B4	H8	134.644
B5	B4	H11	108.813	B5	B4	H12	48.103
B5	B6	H10	134.644	B5	B6	H13	48.103
B5	B6	H14	108.813	B5	H13	B6	83.794
B6	B3	H7	134.644	B6	B3	H11	108.813
B6	B3	H14	48.103	B6	B5	H9	134.644
B6	B5	H12	108.813	B6	B5	H13	48.103
H7	B3	H11	108.511	H7	B3	H14	108.511
H8	B4	H11	108.511	H8	B4	H12	108.511
H9	B5	H12	108.511	H9	B5	H13	108.511
H10	B6	H13	108.511	H10	B6	H14	108.511

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)