CCCBDB calculation results Page

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

Energy calculated at CCD/aug-cc-pVDZ

	hartrees
Energy at 0K	-129.178510
Energy at 298.15K	-129.188983
HF Energy	-128.591650
Nuclear repulsion energy	134.389871

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2731	2634	33.97
2	A₁	2715	2618	13.39
3	A₁	1996	1925	25.85
4	A₁	1178	1136	3.10
5	A₁	1020	984	0.49
6	A₁	816	787	2.29
7	A₁	718	693	0.07
8	A₂	1480	1428	0.00
9	A₂	841	811	0.00
10	B₁	1949	1880	0.00
11	B₁	1039	1002	0.00
12	B₁	763	736	0.00
13	B₁	614	592	0.00
14	B₂	2700	2604	0.00
15	B₂	1717	1656	0.00
16	B₂	802	773	0.00
17	B₂	713	688	0.00
18	B₂	476	459	0.00
19	E	2710	2614	112.80
19	E	2710	2614	112.80
20	E	1951	1882	32.36
20	E	1951	1882	32.36
21	E	1576	1520	112.59
21	E	1576	1520	112.59
22	E	1089	1050	7.89
22	E	1089	1050	7.89
23	E	949	915	14.97
23	E	949	915	14.97
24	E	903	870	24.97
24	E	903	870	24.97
25	E	798	770	0.14
25	E	798	770	0.14
26	E	637	615	18.19
26	E	637	615	18.19
27	E	575	554	2.97
27	E	575	554	2.97

Unscaled Zero Point Vibrational Energy (zpe) 23321.3 cm^-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 22493.4 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/aug-cc-pVDZ

A	B	C
0.22958	0.22958	0.16067

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

Geometric Data calculated at CCD/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	2.473	-0.013
H8	2.473	0.000	-0.013
H9	0.000	-2.473	-0.013
H10	-2.473	0.000	-0.013
H11	0.957	0.957	-1.049
H12	0.957	-0.957	-1.049
H13	-0.957	-0.957	-1.049
H14	-0.957	0.957	-1.049

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1912	1.7187	1.7187	1.7187	1.7187	2.6696	2.6696	2.6696	2.6696	2.4507	2.4507	2.4507	2.4507
H2	1.1912		2.6623	2.6623	2.6623	2.6623	3.3082	3.3082	3.3082	3.3082	3.5061	3.5061	3.5061	3.5061
B3	1.7187	2.6623		1.8195	2.5731	1.8195	1.1934	2.7904	3.7614	2.7904	1.3568	2.6010	2.6010	1.3568
B4	1.7187	2.6623	1.8195		1.8195	2.5731	2.7904	1.1934	2.7904	3.7614	1.3568	1.3568	2.6010	2.6010
B5	1.7187	2.6623	2.5731	1.8195		1.8195	3.7614	2.7904	1.1934	2.7904	2.6010	1.3568	1.3568	2.6010
B6	1.7187	2.6623	1.8195	2.5731	1.8195		2.7904	3.7614	2.7904	1.1934	2.6010	2.6010	1.3568	1.3568
H7	2.6696	3.3082	1.1934	2.7904	3.7614	2.7904		3.4967	4.9450	3.4967	2.0705	3.7082	3.7082	2.0705
H8	2.6696	3.3082	2.7904	1.1934	2.7904	3.7614	3.4967		3.4967	4.9450	2.0705	2.0705	3.7082	3.7082
H9	2.6696	3.3082	3.7614	2.7904	1.1934	2.7904	4.9450	3.4967		3.4967	3.7082	2.0705	2.0705	3.7082
H10	2.6696	3.3082	2.7904	3.7614	2.7904	1.1934	3.4967	4.9450	3.4967		3.7082	3.7082	2.0705	2.0705
H11	2.4507	3.5061	1.3568	1.3568	2.6010	2.6010	2.0705	2.0705	3.7082	3.7082		1.9138	2.7065	1.9138
H12	2.4507	3.5061	2.6010	1.3568	1.3568	2.6010	3.7082	2.0705	2.0705	3.7082	1.9138		1.9138	2.7065
H13	2.4507	3.5061	2.6010	2.6010	1.3568	1.3568	3.7082	3.7082	2.0705	2.0705	2.7065	1.9138		1.9138
H14	2.4507	3.5061	1.3568	2.6010	2.6010	1.3568	2.0705	3.7082	3.7082	2.0705	1.9138	2.7065	1.9138

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.040	B1	B3	B6	58.040
B1	B3	H7	132.076	B1	B3	H11	105.053
B1	B3	H14	105.053	B1	B4	B3	58.040
B1	B4	B5	58.040	B1	B4	H11	105.053
B1	B4	H12	105.053	B1	B5	B6	58.040
B1	B5	H9	132.076	B1	B5	H12	105.053
B1	B5	H13	105.053	B1	B6	H10	132.076
B1	B6	H13	105.053	B1	B6	H14	105.053
B2	B1	B3	131.533	B2	B1	B4	131.533
B2	B1	B5	131.533	B2	B1	B6	131.533
B3	B1	B4	63.920	B3	B1	B5	96.935
B3	B1	B6	63.920	B3	B4	B5	90.000
B3	B4	H8	134.645	B3	B4	H11	47.894
B3	B4	H12	109.079	B3	B6	B5	90.000
B3	B6	H10	134.645	B3	B6	H13	109.079
B3	B6	H14	47.894	B3	H11	B4	84.212
B3	H14	B6	84.212	B4	B1	B5	63.920
B4	B1	B6	96.935	B4	B3	B6	90.000
B4	B3	H7	134.645	B4	B3	H11	47.894
B4	B3	H14	109.079	B4	B5	B6	90.000
B4	B5	H9	134.645	B4	B5	H12	47.894
B4	B5	H13	109.079	B4	H12	B5	84.212
B5	B1	B6	63.920	B5	B4	H8	134.645
B5	B4	H11	109.079	B5	B4	H12	47.894
B5	B6	H10	134.645	B5	B6	H13	47.894
B5	B6	H14	109.079	B5	H13	B6	84.212
B6	B3	H7	134.645	B6	B3	H11	109.079
B6	B3	H14	47.894	B6	B5	H9	134.645
B6	B5	H12	109.079	B6	B5	H13	47.894
H7	B3	H11	108.398	H7	B3	H14	108.398
H8	B4	H11	108.398	H8	B4	H12	108.398
H9	B5	H12	108.398	H9	B5	H13	108.398
H10	B6	H13	108.398	H10	B6	H14	108.398

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: CCD/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: CCD/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)