CCCBDB calculation results Page

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

Energy calculated at CCSD/aug-cc-pVDZ

	hartrees
Energy at 0K	-129.181923
Energy at 298.15K	-129.192372
HF Energy	-128.591647
Nuclear repulsion energy	134.331962

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2724	2625	31.53
2	A₁	2708	2609	16.71
3	A₁	1993	1920	27.01
4	A₁	1176	1133	3.05
5	A₁	1018	981	0.51
6	A₁	815	785	2.32
7	A₁	716	690	0.08
8	A₂	1467	1413	0.00
9	A₂	834	803	0.00
10	B₁	1944	1873	0.00
11	B₁	1037	999	0.00
12	B₁	760	732	0.00
13	B₁	611	588	0.00
14	B₂	2695	2596	0.00
15	B₂	1711	1648	0.00
16	B₂	799	770	0.00
17	B₂	711	685	0.00
18	B₂	474	457	0.00
19	E	2705	2606	112.98
19	E	2705	2606	112.98
20	E	1947	1876	32.76
20	E	1947	1876	32.76
21	E	1570	1513	111.24
21	E	1570	1513	111.24
22	E	1086	1046	7.84
22	E	1086	1046	7.84
23	E	946	911	13.84
23	E	946	911	13.84
24	E	900	867	25.90
24	E	900	867	25.90
25	E	795	766	0.14
25	E	795	766	0.14
26	E	635	612	18.51
26	E	635	612	18.51
27	E	570	549	2.93
27	E	570	549	2.93

Unscaled Zero Point Vibrational Energy (zpe) 23250.2 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 22399.3 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/aug-cc-pVDZ

A	B	C
0.22942	0.22942	0.16047

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

Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.994
H2	0.000	0.000	2.185
B3	0.000	1.287	-0.145
B4	1.287	0.000	-0.145
B5	0.000	-1.287	-0.145
B6	-1.287	0.000	-0.145
H7	0.000	2.474	-0.012
H8	2.474	0.000	-0.012
H9	0.000	-2.474	-0.012
H10	-2.474	0.000	-0.012
H11	0.958	0.958	-1.049
H12	0.958	-0.958	-1.049
H13	-0.958	-0.958	-1.049
H14	-0.958	0.958	-1.049

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1917	1.7189	1.7189	1.7189	1.7189	2.6700	2.6700	2.6700	2.6700	2.4510	2.4510	2.4510	2.4510
H2	1.1917		2.6626	2.6626	2.6626	2.6626	3.3083	3.3083	3.3083	3.3083	3.5066	3.5066	3.5066	3.5066
B3	1.7189	2.6626		1.8207	2.5748	1.8207	1.1936	2.7917	3.7633	2.7917	1.3575	2.6030	2.6030	1.3575
B4	1.7189	2.6626	1.8207		1.8207	2.5748	2.7917	1.1936	2.7917	3.7633	1.3575	1.3575	2.6030	2.6030
B5	1.7189	2.6626	2.5748	1.8207		1.8207	3.7633	2.7917	1.1936	2.7917	2.6030	1.3575	1.3575	2.6030
B6	1.7189	2.6626	1.8207	2.5748	1.8207		2.7917	3.7633	2.7917	1.1936	2.6030	2.6030	1.3575	1.3575
H7	2.6700	3.3083	1.1936	2.7917	3.7633	2.7917		3.4981	4.9471	3.4981	2.0714	3.7106	3.7106	2.0714
H8	2.6700	3.3083	2.7917	1.1936	2.7917	3.7633	3.4981		3.4981	4.9471	2.0714	2.0714	3.7106	3.7106
H9	2.6700	3.3083	3.7633	2.7917	1.1936	2.7917	4.9471	3.4981		3.4981	3.7106	2.0714	2.0714	3.7106
H10	2.6700	3.3083	2.7917	3.7633	2.7917	1.1936	3.4981	4.9471	3.4981		3.7106	3.7106	2.0714	2.0714
H11	2.4510	3.5066	1.3575	1.3575	2.6030	2.6030	2.0714	2.0714	3.7106	3.7106		1.9158	2.7093	1.9158
H12	2.4510	3.5066	2.6030	1.3575	1.3575	2.6030	3.7106	2.0714	2.0714	3.7106	1.9158		1.9158	2.7093
H13	2.4510	3.5066	2.6030	2.6030	1.3575	1.3575	3.7106	3.7106	2.0714	2.0714	2.7093	1.9158		1.9158
H14	2.4510	3.5066	1.3575	2.6030	2.6030	1.3575	2.0714	3.7106	3.7106	2.0714	1.9158	2.7093	1.9158

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.022	B1	B3	B6	58.022
B1	B3	H7	132.068	B1	B3	H11	105.028
B1	B3	H14	105.028	B1	B4	B3	58.022
B1	B4	B5	58.022	B1	B4	H11	105.028
B1	B4	H12	105.028	B1	B5	B6	58.022
B1	B5	H9	132.068	B1	B5	H12	105.028
B1	B5	H13	105.028	B1	B6	H10	132.068
B1	B6	H13	105.028	B1	B6	H14	105.028
B2	B1	B3	131.500	B2	B1	B4	131.500
B2	B1	B5	131.500	B2	B1	B6	131.500
B3	B1	B4	63.955	B3	B1	B5	96.999
B3	B1	B6	63.955	B3	B4	B5	90.000
B3	B4	H8	134.641	B3	B4	H11	47.886
B3	B4	H12	109.107	B3	B6	B5	90.000
B3	B6	H10	134.641	B3	B6	H13	109.107
B3	B6	H14	47.886	B3	H11	B4	84.229
B3	H14	B6	84.229	B4	B1	B5	63.955
B4	B1	B6	96.999	B4	B3	B6	90.000
B4	B3	H7	134.641	B4	B3	H11	47.886
B4	B3	H14	109.107	B4	B5	B6	90.000
B4	B5	H9	134.641	B4	B5	H12	47.886
B4	B5	H13	109.107	B4	H12	B5	84.229
B5	B1	B6	63.955	B5	B4	H8	134.641
B5	B4	H11	109.107	B5	B4	H12	47.886
B5	B6	H10	134.641	B5	B6	H13	47.886
B5	B6	H14	109.107	B5	H13	B6	84.229
B6	B3	H7	134.641	B6	B3	H11	109.107
B6	B3	H14	47.886	B6	B5	H9	134.641
B6	B5	H12	109.107	B6	B5	H13	47.886
H7	B3	H11	108.408	H7	B3	H14	108.408
H8	B4	H11	108.408	H8	B4	H12	108.408
H9	B5	H12	108.408	H9	B5	H13	108.408
H10	B6	H13	108.408	H10	B6	H14	108.408

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: CCSD/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)