CCCBDB calculation results Page

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

Energy calculated at MP3/cc-pVTZ

	hartrees
Energy at 0K	-129.293574
Energy at 298.15K	-129.304150
HF Energy	-128.624768
Nuclear repulsion energy	135.955309

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 MP3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2763	2610	23.44
2	A₁	2749	2597	20.67
3	A₁	2024	1913	17.76
4	A₁	1183	1118	3.43
5	A₁	1023	967	0.48
6	A₁	829	783	2.24
7	A₁	727	687	0.10
8	A₂	1508	1425	0.00
9	A₂	876	827	0.00
10	B₁	1979	1870	0.00
11	B₁	1052	994	0.00
12	B₁	776	733	0.00
13	B₁	622	587	0.00
14	B₂	2740	2588	0.00
15	B₂	1729	1634	0.00
16	B₂	821	776	0.00
17	B₂	724	684	0.00
18	B₂	485	459	0.00
19	E	2748	2596	105.56
19	E	2748	2596	105.56
20	E	1981	1871	27.19
20	E	1981	1871	27.19
21	E	1591	1503	102.27
21	E	1591	1503	102.27
22	E	1097	1037	6.19
22	E	1097	1037	6.19
23	E	961	908	17.74
23	E	961	908	17.74
24	E	919	868	20.05
24	E	919	868	20.05
25	E	809	764	0.02
25	E	809	764	0.02
26	E	650	614	16.68
26	E	650	614	16.68
27	E	591	559	1.85
27	E	591	559	1.85

Unscaled Zero Point Vibrational Energy (zpe) 23652.0 cm^-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 22344.1 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 MP3/cc-pVTZ

A	B	C
0.23498	0.23498	0.16459

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

Geometric Data calculated at MP3/cc-pVTZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.984
H2	0.000	0.000	2.162
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	2.443	-0.014
H8	2.443	0.000	-0.014
H9	0.000	-2.443	-0.014
H10	-2.443	0.000	-0.014
H11	0.947	0.947	-1.038
H12	0.947	-0.947	-1.038
H13	-0.947	-0.947	-1.038
H14	-0.947	0.947	-1.038

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1780	1.6989	1.6989	1.6989	1.6989	2.6390	2.6390	2.6390	2.6390	2.4257	2.4257	2.4257	2.4257
H2	1.1780		2.6325	2.6325	2.6325	2.6325	3.2714	3.2714	3.2714	3.2714	3.4693	3.4693	3.4693	3.4693
B3	1.6989	2.6325		1.7973	2.5417	1.7973	1.1796	2.7571	3.7164	2.7571	1.3426	2.5726	2.5726	1.3426
B4	1.6989	2.6325	1.7973		1.7973	2.5417	2.7571	1.1796	2.7571	3.7164	1.3426	1.3426	2.5726	2.5726
B5	1.6989	2.6325	2.5417	1.7973		1.7973	3.7164	2.7571	1.1796	2.7571	2.5726	1.3426	1.3426	2.5726
B6	1.6989	2.6325	1.7973	2.5417	1.7973		2.7571	3.7164	2.7571	1.1796	2.5726	2.5726	1.3426	1.3426
H7	2.6390	3.2714	1.1796	2.7571	3.7164	2.7571		3.4553	4.8865	3.4553	2.0458	3.6665	3.6665	2.0458
H8	2.6390	3.2714	2.7571	1.1796	2.7571	3.7164	3.4553		3.4553	4.8865	2.0458	2.0458	3.6665	3.6665
H9	2.6390	3.2714	3.7164	2.7571	1.1796	2.7571	4.8865	3.4553		3.4553	3.6665	2.0458	2.0458	3.6665
H10	2.6390	3.2714	2.7571	3.7164	2.7571	1.1796	3.4553	4.8865	3.4553		3.6665	3.6665	2.0458	2.0458
H11	2.4257	3.4693	1.3426	1.3426	2.5726	2.5726	2.0458	2.0458	3.6665	3.6665		1.8947	2.6795	1.8947
H12	2.4257	3.4693	2.5726	1.3426	1.3426	2.5726	3.6665	2.0458	2.0458	3.6665	1.8947		1.8947	2.6795
H13	2.4257	3.4693	2.5726	2.5726	1.3426	1.3426	3.6665	3.6665	2.0458	2.0458	2.6795	1.8947		1.8947
H14	2.4257	3.4693	1.3426	2.5726	2.5726	1.3426	2.0458	3.6665	3.6665	2.0458	1.8947	2.6795	1.8947

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.066	B1	B3	B6	58.066
B1	B3	H7	132.092	B1	B3	H11	105.188
B1	B3	H14	105.188	B1	B4	B3	58.066
B1	B4	B5	58.066	B1	B4	H11	105.188
B1	B4	H12	105.188	B1	B5	B6	58.066
B1	B5	H9	132.092	B1	B5	H12	105.188
B1	B5	H13	105.188	B1	B6	H10	132.092
B1	B6	H13	105.188	B1	B6	H14	105.188
B2	B1	B3	131.579	B2	B1	B4	131.579
B2	B1	B5	131.579	B2	B1	B6	131.579
B3	B1	B4	63.869	B3	B1	B5	96.843
B3	B1	B6	63.869	B3	B4	B5	90.000
B3	B4	H8	134.652	B3	B4	H11	47.985
B3	B4	H12	109.181	B3	B6	B5	90.000
B3	B6	H10	134.652	B3	B6	H13	109.181
B3	B6	H14	47.985	B3	H11	B4	84.031
B3	H14	B6	84.031	B4	B1	B5	63.869
B4	B1	B6	96.843	B4	B3	B6	90.000
B4	B3	H7	134.652	B4	B3	H11	47.985
B4	B3	H14	109.181	B4	B5	B6	90.000
B4	B5	H9	134.652	B4	B5	H12	47.985
B4	B5	H13	109.181	B4	H12	B5	84.031
B5	B1	B6	63.869	B5	B4	H8	134.652
B5	B4	H11	109.181	B5	B4	H12	47.985
B5	B6	H10	134.652	B5	B6	H13	47.985
B5	B6	H14	109.181	B5	H13	B6	84.031
B6	B3	H7	134.652	B6	B3	H11	109.181
B6	B3	H14	47.985	B6	B5	H9	134.652
B6	B5	H12	109.181	B6	B5	H13	47.985
H7	B3	H11	108.237	H7	B3	H14	108.237
H8	B4	H11	108.237	H8	B4	H12	108.237
H9	B5	H12	108.237	H9	B5	H13	108.237
H10	B6	H13	108.237	H10	B6	H14	108.237

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP3/cc-pVTZ

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: MP3/cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)