CCCBDB calculation results Page

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

Energy calculated at CCSD/Def2TZVPP

	hartrees
Energy at 0K	-129.297166
Energy at 298.15K
HF Energy	-128.627479
Nuclear repulsion energy	135.944885

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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at CCSD/Def2TZVPP

A	B	C
0.23508	0.23508	0.16447

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

Geometric Data calculated at CCSD/Def2TZVPP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.981
H2	0.000	0.000	2.161
B3	0.000	1.271	-0.144
B4	1.271	0.000	-0.144
B5	0.000	-1.271	-0.144
B6	-1.271	0.000	-0.144
H7	0.000	2.445	-0.010
H8	2.445	0.000	-0.010
H9	0.000	-2.445	-0.010
H10	-2.445	0.000	-0.010
H11	0.950	0.950	-1.037
H12	0.950	-0.950	-1.037
H13	-0.950	-0.950	-1.037
H14	-0.950	0.950	-1.037

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1797	1.6973	1.6973	1.6973	1.6973	2.6380	2.6380	2.6380	2.6380	2.4247	2.4247	2.4247	2.4247
H2	1.1797		2.6319	2.6319	2.6319	2.6319	3.2696	3.2696	3.2696	3.2696	3.4689	3.4689	3.4689	3.4689
B3	1.6973	2.6319		1.7973	2.5418	1.7973	1.1812	2.7584	3.7179	2.7584	1.3430	2.5755	2.5755	1.3430
B4	1.6973	2.6319	1.7973		1.7973	2.5418	2.7584	1.1812	2.7584	3.7179	1.3430	1.3430	2.5755	2.5755
B5	1.6973	2.6319	2.5418	1.7973		1.7973	3.7179	2.7584	1.1812	2.7584	2.5755	1.3430	1.3430	2.5755
B6	1.6973	2.6319	1.7973	2.5418	1.7973		2.7584	3.7179	2.7584	1.1812	2.5755	2.5755	1.3430	1.3430
H7	2.6380	3.2696	1.1812	2.7584	3.7179	2.7584		3.4571	4.8891	3.4571	2.0471	3.6715	3.6715	2.0471
H8	2.6380	3.2696	2.7584	1.1812	2.7584	3.7179	3.4571		3.4571	4.8891	2.0471	2.0471	3.6715	3.6715
H9	2.6380	3.2696	3.7179	2.7584	1.1812	2.7584	4.8891	3.4571		3.4571	3.6715	2.0471	2.0471	3.6715
H10	2.6380	3.2696	2.7584	3.7179	2.7584	1.1812	3.4571	4.8891	3.4571		3.6715	3.6715	2.0471	2.0471
H11	2.4247	3.4689	1.3430	1.3430	2.5755	2.5755	2.0471	2.0471	3.6715	3.6715		1.9000	2.6870	1.9000
H12	2.4247	3.4689	2.5755	1.3430	1.3430	2.5755	3.6715	2.0471	2.0471	3.6715	1.9000		1.9000	2.6870
H13	2.4247	3.4689	2.5755	2.5755	1.3430	1.3430	3.6715	3.6715	2.0471	2.0471	2.6870	1.9000		1.9000
H14	2.4247	3.4689	1.3430	2.5755	2.5755	1.3430	2.0471	3.6715	3.6715	2.0471	1.9000	2.6870	1.9000

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.030	B1	B3	B6	58.030
B1	B3	H7	131.998	B1	B3	H11	105.190
B1	B3	H14	105.190	B1	B4	B3	58.030
B1	B4	B5	58.030	B1	B4	H11	105.190
B1	B4	H12	105.190	B1	B5	B6	58.030
B1	B5	H9	131.998	B1	B5	H12	105.190
B1	B5	H13	105.190	B1	B6	H10	131.998
B1	B6	H13	105.190	B1	B6	H14	105.190
B2	B1	B3	131.515	B2	B1	B4	131.515
B2	B1	B5	131.515	B2	B1	B6	131.515
B3	B1	B4	63.940	B3	B1	B5	96.971
B3	B1	B6	63.940	B3	B4	B5	90.000
B3	B4	H8	134.634	B3	B4	H11	48.000
B3	B4	H12	109.342	B3	B6	B5	90.000
B3	B6	H10	134.634	B3	B6	H13	109.342
B3	B6	H14	48.000	B3	H11	B4	84.000
B3	H14	B6	84.000	B4	B1	B5	63.940
B4	B1	B6	96.971	B4	B3	B6	90.000
B4	B3	H7	134.634	B4	B3	H11	48.000
B4	B3	H14	109.342	B4	B5	B6	90.000
B4	B5	H9	134.634	B4	B5	H12	48.000
B4	B5	H13	109.342	B4	H12	B5	84.000
B5	B1	B6	63.940	B5	B4	H8	134.634
B5	B4	H11	109.342	B5	B4	H12	48.000
B5	B6	H10	134.634	B5	B6	H13	48.000
B5	B6	H14	109.342	B5	H13	B6	84.000
B6	B3	H7	134.634	B6	B3	H11	109.342
B6	B3	H14	48.000	B6	B5	H9	134.634
B6	B5	H12	109.342	B6	B5	H13	48.000
H7	B3	H11	108.215	H7	B3	H14	108.215
H8	B4	H11	108.215	H8	B4	H12	108.215
H9	B5	H12	108.215	H9	B5	H13	108.215
H10	B6	H13	108.215	H10	B6	H14	108.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)