CCCBDB calculation results Page

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

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-129.217334
Energy at 298.15K	-129.227921
HF Energy	-128.619205
Nuclear repulsion energy	135.888949

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 CCD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2770	2626	27.13
2	A₁	2756	2612	20.26
3	A₁	2029	1923	21.42
4	A₁	1218	1155	3.69
5	A₁	1040	986	0.28
6	A₁	831	787	2.05
7	A₁	732	694	0.23
8	A₂	1506	1428	0.00
9	A₂	866	821	0.00
10	B₁	1980	1877	0.00
11	B₁	1068	1013	0.00
12	B₁	771	731	0.00
13	B₁	626	594	0.00
14	B₂	2746	2603	0.00
15	B₂	1744	1653	0.00
16	B₂	826	783	0.00
17	B₂	728	691	0.00
18	B₂	488	463	0.00
19	E	2755	2611	111.24
19	E	2755	2611	111.24
20	E	1985	1882	29.36
20	E	1985	1882	29.36
21	E	1603	1520	110.95
21	E	1603	1520	110.95
22	E	1128	1069	8.00
22	E	1128	1069	8.00
23	E	960	910	17.51
23	E	960	910	17.51
24	E	921	873	22.18
24	E	921	873	22.18
25	E	812	770	0.18
25	E	812	770	0.18
26	E	649	615	18.77
26	E	649	615	18.77
27	E	588	558	1.87
27	E	588	558	1.87

Unscaled Zero Point Vibrational Energy (zpe) 23763.0 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 22527.3 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 CCD/TZVP

A	B	C
0.23499	0.23499	0.16410

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

Geometric Data calculated at CCD/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	1.273	-0.144
B4	1.273	0.000	-0.144
B5	0.000	-1.273	-0.144
B6	-1.273	0.000	-0.144
H7	0.000	2.446	-0.007
H8	2.446	0.000	-0.007
H9	0.000	-2.446	-0.007
H10	-2.446	0.000	-0.007
H11	0.952	0.952	-1.036
H12	0.952	-0.952	-1.036
H13	-0.952	-0.952	-1.036
H14	-0.952	0.952	-1.036

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1789	1.6965	1.6965	1.6965	1.6965	2.6365	2.6365	2.6365	2.6365	2.4230	2.4230	2.4230	2.4230
H2	1.1789		2.6293	2.6293	2.6293	2.6293	3.2655	3.2655	3.2655	3.2655	3.4657	3.4657	3.4657	3.4657
B3	1.6965	2.6293		1.7996	2.5450	1.7996	1.1811	2.7603	3.7207	2.7603	1.3438	2.5790	2.5790	1.3438
B4	1.6965	2.6293	1.7996		1.7996	2.5450	2.7603	1.1811	2.7603	3.7207	1.3438	1.3438	2.5790	2.5790
B5	1.6965	2.6293	2.5450	1.7996		1.7996	3.7207	2.7603	1.1811	2.7603	2.5790	1.3438	1.3438	2.5790
B6	1.6965	2.6293	1.7996	2.5450	1.7996		2.7603	3.7207	2.7603	1.1811	2.5790	2.5790	1.3438	1.3438
H7	2.6365	3.2655	1.1811	2.7603	3.7207	2.7603		3.4587	4.8913	3.4587	2.0488	3.6756	3.6756	2.0488
H8	2.6365	3.2655	2.7603	1.1811	2.7603	3.7207	3.4587		3.4587	4.8913	2.0488	2.0488	3.6756	3.6756
H9	2.6365	3.2655	3.7207	2.7603	1.1811	2.7603	4.8913	3.4587		3.4587	3.6756	2.0488	2.0488	3.6756
H10	2.6365	3.2655	2.7603	3.7207	2.7603	1.1811	3.4587	4.8913	3.4587		3.6756	3.6756	2.0488	2.0488
H11	2.4230	3.4657	1.3438	1.3438	2.5790	2.5790	2.0488	2.0488	3.6756	3.6756		1.9039	2.6926	1.9039
H12	2.4230	3.4657	2.5790	1.3438	1.3438	2.5790	3.6756	2.0488	2.0488	3.6756	1.9039		1.9039	2.6926
H13	2.4230	3.4657	2.5790	2.5790	1.3438	1.3438	3.6756	3.6756	2.0488	2.0488	2.6926	1.9039		1.9039
H14	2.4230	3.4657	1.3438	2.5790	2.5790	1.3438	2.0488	3.6756	3.6756	2.0488	1.9039	2.6926	1.9039

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.968	B1	B3	B6	57.968
B1	B3	H7	131.938	B1	B3	H11	105.094
B1	B3	H14	105.094	B1	B4	B3	57.968
B1	B4	B5	57.968	B1	B4	H11	105.094
B1	B4	H12	105.094	B1	B5	B6	57.968
B1	B5	H9	131.938	B1	B5	H12	105.094
B1	B5	H13	105.094	B1	B6	H10	131.938
B1	B6	H13	105.094	B1	B6	H14	105.094
B2	B1	B3	131.401	B2	B1	B4	131.401
B2	B1	B5	131.401	B2	B1	B6	131.401
B3	B1	B4	64.065	B3	B1	B5	97.198
B3	B1	B6	64.065	B3	B4	B5	90.000
B3	B4	H8	134.615	B3	B4	H11	47.966
B3	B4	H12	109.405	B3	B6	B5	90.000
B3	B6	H10	134.615	B3	B6	H13	109.405
B3	B6	H14	47.966	B3	H11	B4	84.068
B3	H14	B6	84.068	B4	B1	B5	64.065
B4	B1	B6	97.198	B4	B3	B6	90.000
B4	B3	H7	134.615	B4	B3	H11	47.966
B4	B3	H14	109.405	B4	B5	B6	90.000
B4	B5	H9	134.615	B4	B5	H12	47.966
B4	B5	H13	109.405	B4	H12	B5	84.068
B5	B1	B6	64.065	B5	B4	H8	134.615
B5	B4	H11	109.405	B5	B4	H12	47.966
B5	B6	H10	134.615	B5	B6	H13	47.966
B5	B6	H14	109.405	B5	H13	B6	84.068
B6	B3	H7	134.615	B6	B3	H11	109.405
B6	B3	H14	47.966	B6	B5	H9	134.615
B6	B5	H12	109.405	B6	B5	H13	47.966
H7	B3	H11	108.298	H7	B3	H14	108.298
H8	B4	H11	108.298	H8	B4	H12	108.298
H9	B5	H12	108.298	H9	B5	H13	108.298
H10	B6	H13	108.298	H10	B6	H14	108.298

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: CCD/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: CCD/TZVP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)