CCCBDB calculation results Page

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

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-129.222042
Energy at 298.15K	-129.232599
HF Energy	-128.619253
Nuclear repulsion energy	135.799923

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2761	2638	25.27
2	A₁	2746	2624	22.81
3	A₁	2024	1933	22.62
4	A₁	1216	1161	3.59
5	A₁	1038	991	0.30
6	A₁	828	791	2.07
7	A₁	729	697	0.26
8	A₂	1492	1426	0.00
9	A₂	858	819	0.00
10	B₁	1973	1885	0.00
11	B₁	1065	1017	0.00
12	B₁	767	733	0.00
13	B₁	623	595	0.00
14	B₂	2738	2615	0.00
15	B₂	1736	1659	0.00
16	B₂	822	785	0.00
17	B₂	725	693	0.00
18	B₂	486	464	0.00
19	E	2746	2623	111.76
19	E	2746	2623	111.76
20	E	1979	1890	29.61
20	E	1979	1890	29.61
21	E	1596	1524	108.14
21	E	1596	1524	108.14
22	E	1124	1074	7.91
22	E	1124	1074	7.91
23	E	956	913	15.66
23	E	956	913	15.66
24	E	918	877	23.55
24	E	918	877	23.55
25	E	809	772	0.19
25	E	809	772	0.19
26	E	646	617	18.99
26	E	646	617	18.99
27	E	584	557	1.82
27	E	584	557	1.82

Unscaled Zero Point Vibrational Energy (zpe) 23667.9 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 22610.0 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/TZVP

A	B	C
0.23471	0.23471	0.16381

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

Geometric Data calculated at QCISD/TZVP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.978
H2	0.000	0.000	2.157
B3	0.000	1.274	-0.144
B4	1.274	0.000	-0.144
B5	0.000	-1.274	-0.144
B6	-1.274	0.000	-0.144
H7	0.000	2.447	-0.006
H8	2.447	0.000	-0.006
H9	0.000	-2.447	-0.006
H10	-2.447	0.000	-0.006
H11	0.953	0.953	-1.037
H12	0.953	-0.953	-1.037
H13	-0.953	-0.953	-1.037
H14	-0.953	0.953	-1.037

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1796	1.6971	1.6971	1.6971	1.6971	2.6375	2.6375	2.6375	2.6375	2.4237	2.4237	2.4237	2.4237
H2	1.1796		2.6302	2.6302	2.6302	2.6302	3.2662	3.2662	3.2662	3.2662	3.4667	3.4667	3.4667	3.4667
B3	1.6971	2.6302		1.8013	2.5474	1.8013	1.1817	2.7623	3.7235	2.7623	1.3447	2.5815	2.5815	1.3447
B4	1.6971	2.6302	1.8013		1.8013	2.5474	2.7623	1.1817	2.7623	3.7235	1.3447	1.3447	2.5815	2.5815
B5	1.6971	2.6302	2.5474	1.8013		1.8013	3.7235	2.7623	1.1817	2.7623	2.5815	1.3447	1.3447	2.5815
B6	1.6971	2.6302	1.8013	2.5474	1.8013		2.7623	3.7235	2.7623	1.1817	2.5815	2.5815	1.3447	1.3447
H7	2.6375	3.2662	1.1817	2.7623	3.7235	2.7623		3.4610	4.8945	3.4610	2.0502	3.6788	3.6788	2.0502
H8	2.6375	3.2662	2.7623	1.1817	2.7623	3.7235	3.4610		3.4610	4.8945	2.0502	2.0502	3.6788	3.6788
H9	2.6375	3.2662	3.7235	2.7623	1.1817	2.7623	4.8945	3.4610		3.4610	3.6788	2.0502	2.0502	3.6788
H10	2.6375	3.2662	2.7623	3.7235	2.7623	1.1817	3.4610	4.8945	3.4610		3.6788	3.6788	2.0502	2.0502
H11	2.4237	3.4667	1.3447	1.3447	2.5815	2.5815	2.0502	2.0502	3.6788	3.6788		1.9063	2.6959	1.9063
H12	2.4237	3.4667	2.5815	1.3447	1.3447	2.5815	3.6788	2.0502	2.0502	3.6788	1.9063		1.9063	2.6959
H13	2.4237	3.4667	2.5815	2.5815	1.3447	1.3447	3.6788	3.6788	2.0502	2.0502	2.6959	1.9063		1.9063
H14	2.4237	3.4667	1.3447	2.5815	2.5815	1.3447	2.0502	3.6788	3.6788	2.0502	1.9063	2.6959	1.9063

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.948	B1	B3	B6	57.948
B1	B3	H7	131.926	B1	B3	H11	105.061
B1	B3	H14	105.061	B1	B4	B3	57.948
B1	B4	B5	57.948	B1	B4	H11	105.061
B1	B4	H12	105.061	B1	B5	B6	57.948
B1	B5	H9	131.926	B1	B5	H12	105.061
B1	B5	H13	105.061	B1	B6	H10	131.926
B1	B6	H13	105.061	B1	B6	H14	105.061
B2	B1	B3	131.366	B2	B1	B4	131.366
B2	B1	B5	131.366	B2	B1	B6	131.366
B3	B1	B4	64.103	B3	B1	B5	97.267
B3	B1	B6	64.103	B3	B4	B5	90.000
B3	B4	H8	134.609	B3	B4	H11	47.950
B3	B4	H12	109.431	B3	B6	B5	90.000
B3	B6	H10	134.609	B3	B6	H13	109.431
B3	B6	H14	47.950	B3	H11	B4	84.099
B3	H14	B6	84.099	B4	B1	B5	64.103
B4	B1	B6	97.267	B4	B3	B6	90.000
B4	B3	H7	134.609	B4	B3	H11	47.950
B4	B3	H14	109.431	B4	B5	B6	90.000
B4	B5	H9	134.609	B4	B5	H12	47.950
B4	B5	H13	109.431	B4	H12	B5	84.099
B5	B1	B6	64.103	B5	B4	H8	134.609
B5	B4	H11	109.431	B5	B4	H12	47.950
B5	B6	H10	134.609	B5	B6	H13	47.950
B5	B6	H14	109.431	B5	H13	B6	84.099
B6	B3	H7	134.609	B6	B3	H11	109.431
B6	B3	H14	47.950	B6	B5	H9	134.609
B6	B5	H12	109.431	B6	B5	H13	47.950
H7	B3	H11	108.317	H7	B3	H14	108.317
H8	B4	H11	108.317	H8	B4	H12	108.317
H9	B5	H12	108.317	H9	B5	H13	108.317
H10	B6	H13	108.317	H10	B6	H14	108.317

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)