CCCBDB calculation results Page

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

Energy calculated at MP3/TZVP

	hartrees
Energy at 0K	-129.216643
Energy at 298.15K	-129.227229
HF Energy	-128.619212
Nuclear repulsion energy	135.892062

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2786	2605	30.53
2	A₁	2771	2592	15.94
3	A₁	2033	1901	20.39
4	A₁	1216	1137	3.61
5	A₁	1037	970	0.21
6	A₁	830	776	1.93
7	A₁	732	684	0.24
8	A₂	1510	1412	0.00
9	A₂	868	812	0.00
10	B₁	1986	1857	0.00
11	B₁	1067	997	0.00
12	B₁	772	722	0.00
13	B₁	628	587	0.00
14	B₂	2760	2582	0.00
15	B₂	1742	1630	0.00
16	B₂	826	772	0.00
17	B₂	728	681	0.00
18	B₂	488	456	0.00
19	E	2769	2590	108.95
19	E	2769	2590	108.95
20	E	1990	1861	28.07
20	E	1990	1861	28.07
21	E	1602	1499	107.45
21	E	1602	1499	107.45
22	E	1126	1053	7.19
22	E	1126	1053	7.19
23	E	960	897	18.88
23	E	960	897	18.88
24	E	919	860	19.74
24	E	919	860	19.74
25	E	811	758	0.14
25	E	811	758	0.14
26	E	649	606	18.19
26	E	649	606	18.19
27	E	590	551	1.78
27	E	590	551	1.78

Unscaled Zero Point Vibrational Energy (zpe) 23804.5 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 22262.0 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/TZVP

A	B	C
0.23492	0.23492	0.16413

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

Geometric Data calculated at MP3/TZVP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.980
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	2.445	-0.008
H8	2.445	0.000	-0.008
H9	0.000	-2.445	-0.008
H10	-2.445	0.000	-0.008
H11	0.951	0.951	-1.036
H12	0.951	-0.951	-1.036
H13	-0.951	-0.951	-1.036
H14	-0.951	0.951	-1.036

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1773	1.6976	1.6976	1.6976	1.6976	2.6368	2.6368	2.6368	2.6368	2.4234	2.4234	2.4234	2.4234
H2	1.1773		2.6294	2.6294	2.6294	2.6294	3.2657	3.2657	3.2657	3.2657	3.4649	3.4649	3.4649	3.4649
B3	1.6976	2.6294		1.7998	2.5453	1.7998	1.1799	2.7594	3.7198	2.7594	1.3432	2.5779	2.5779	1.3432
B4	1.6976	2.6294	1.7998		1.7998	2.5453	2.7594	1.1799	2.7594	3.7198	1.3432	1.3432	2.5779	2.5779
B5	1.6976	2.6294	2.5453	1.7998		1.7998	3.7198	2.7594	1.1799	2.7594	2.5779	1.3432	1.3432	2.5779
B6	1.6976	2.6294	1.7998	2.5453	1.7998		2.7594	3.7198	2.7594	1.1799	2.5779	2.5779	1.3432	1.3432
H7	2.6368	3.2657	1.1799	2.7594	3.7198	2.7594		3.4573	4.8894	3.4573	2.0475	3.6731	3.6731	2.0475
H8	2.6368	3.2657	2.7594	1.1799	2.7594	3.7198	3.4573		3.4573	4.8894	2.0475	2.0475	3.6731	3.6731
H9	2.6368	3.2657	3.7198	2.7594	1.1799	2.7594	4.8894	3.4573		3.4573	3.6731	2.0475	2.0475	3.6731
H10	2.6368	3.2657	2.7594	3.7198	2.7594	1.1799	3.4573	4.8894	3.4573		3.6731	3.6731	2.0475	2.0475
H11	2.4234	3.4649	1.3432	1.3432	2.5779	2.5779	2.0475	2.0475	3.6731	3.6731		1.9020	2.6898	1.9020
H12	2.4234	3.4649	2.5779	1.3432	1.3432	2.5779	3.6731	2.0475	2.0475	3.6731	1.9020		1.9020	2.6898
H13	2.4234	3.4649	2.5779	2.5779	1.3432	1.3432	3.6731	3.6731	2.0475	2.0475	2.6898	1.9020		1.9020
H14	2.4234	3.4649	1.3432	2.5779	2.5779	1.3432	2.0475	3.6731	3.6731	2.0475	1.9020	2.6898	1.9020

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.989	B1	B3	B6	57.989
B1	B3	H7	131.961	B1	B3	H11	105.081
B1	B3	H14	105.081	B1	B4	B3	57.989
B1	B4	B5	57.989	B1	B4	H11	105.081
B1	B4	H12	105.081	B1	B5	B6	57.989
B1	B5	H9	131.961	B1	B5	H12	105.081
B1	B5	H13	105.081	B1	B6	H10	131.961
B1	B6	H13	105.081	B1	B6	H14	105.081
B2	B1	B3	131.440	B2	B1	B4	131.440
B2	B1	B5	131.440	B2	B1	B6	131.440
B3	B1	B4	64.022	B3	B1	B5	97.121
B3	B1	B6	64.022	B3	B4	B5	90.000
B3	B4	H8	134.622	B3	B4	H11	47.936
B3	B4	H12	109.347	B3	B6	B5	90.000
B3	B6	H10	134.622	B3	B6	H13	109.347
B3	B6	H14	47.936	B3	H11	B4	84.127
B3	H14	B6	84.127	B4	B1	B5	64.022
B4	B1	B6	97.121	B4	B3	B6	90.000
B4	B3	H7	134.622	B4	B3	H11	47.936
B4	B3	H14	109.347	B4	B5	B6	90.000
B4	B5	H9	134.622	B4	B5	H12	47.936
B4	B5	H13	109.347	B4	H12	B5	84.127
B5	B1	B6	64.022	B5	B4	H8	134.622
B5	B4	H11	109.347	B5	B4	H12	47.936
B5	B6	H10	134.622	B5	B6	H13	47.936
B5	B6	H14	109.347	B5	H13	B6	84.127
B6	B3	H7	134.622	B6	B3	H11	109.347
B6	B3	H14	47.936	B6	B5	H9	134.622
B6	B5	H12	109.347	B6	B5	H13	47.936
H7	B3	H11	108.315	H7	B3	H14	108.315
H8	B4	H11	108.315	H8	B4	H12	108.315
H9	B5	H12	108.315	H9	B5	H13	108.315
H10	B6	H13	108.315	H10	B6	H14	108.315

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP3/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: MP3/TZVP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)