CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-128.880651
Energy at 298.15K	-128.891007
HF Energy	-128.491970
Nuclear repulsion energy	134.065868

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2729	2618	31.67
2	A₁	2714	2604	15.65
3	A₁	1931	1853	31.76
4	A₁	1228	1178	12.39
5	A₁	1020	979	0.03
6	A₁	801	768	2.73
7	A₁	716	687	0.82
8	A₂	1375	1320	0.00
9	A₂	787	755	0.00
10	B₁	1879	1803	0.00
11	B₁	1055	1012	0.00
12	B₁	743	713	0.00
13	B₁	654	627	0.00
14	B₂	2704	2595	0.00
15	B₂	1667	1600	0.00
16	B₂	798	765	0.00
17	B₂	725	695	0.00
18	B₂	450	432	0.00
19	E	2712	2602	87.82
19	E	2712	2602	87.82
20	E	1885	1808	26.48
20	E	1885	1808	26.48
21	E	1516	1455	114.07
21	E	1516	1455	114.07
22	E	1129	1084	8.81
22	E	1129	1084	8.81
23	E	939	901	5.44
23	E	939	901	5.44
24	E	914	877	31.67
24	E	914	877	31.67
25	E	786	754	0.70
25	E	786	754	0.70
26	E	619	594	32.56
26	E	619	594	32.56
27	E	561	538	5.85
27	E	561	538	5.85

Unscaled Zero Point Vibrational Energy (zpe) 23047.6 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 22114.2 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/6-31G

A	B	C
0.22896	0.22896	0.15919

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

Geometric Data calculated at CCD/6-31G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.982
H2	0.000	0.000	2.172
B3	0.000	1.293	-0.147
B4	1.293	0.000	-0.147
B5	0.000	-1.293	-0.147
B6	-1.293	0.000	-0.147
H7	0.000	2.474	0.014
H8	2.474	0.000	0.014
H9	0.000	-2.474	0.014
H10	-2.474	0.000	0.014
H11	0.972	0.972	-1.048
H12	0.972	-0.972	-1.048
H13	-0.972	-0.972	-1.048
H14	-0.972	0.972	-1.048

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1898	1.7170	1.7170	1.7170	1.7170	2.6571	2.6571	2.6571	2.6571	2.4517	2.4517	2.4517	2.4517
H2	1.1898		2.6556	2.6556	2.6556	2.6556	3.2835	3.2835	3.2835	3.2835	3.5011	3.5011	3.5011	3.5011
B3	1.7170	2.6556		1.8283	2.5857	1.8283	1.1922	2.7962	3.7704	2.7962	1.3631	2.6238	2.6238	1.3631
B4	1.7170	2.6556	1.8283		1.8283	2.5857	2.7962	1.1922	2.7962	3.7704	1.3631	1.3631	2.6238	2.6238
B5	1.7170	2.6556	2.5857	1.8283		1.8283	3.7704	2.7962	1.1922	2.7962	2.6238	1.3631	1.3631	2.6238
B6	1.7170	2.6556	1.8283	2.5857	1.8283		2.7962	3.7704	2.7962	1.1922	2.6238	2.6238	1.3631	1.3631
H7	2.6571	3.2835	1.1922	2.7962	3.7704	2.7962		3.4989	4.9482	3.4989	2.0803	3.7345	3.7345	2.0803
H8	2.6571	3.2835	2.7962	1.1922	2.7962	3.7704	3.4989		3.4989	4.9482	2.0803	2.0803	3.7345	3.7345
H9	2.6571	3.2835	3.7704	2.7962	1.1922	2.7962	4.9482	3.4989		3.4989	3.7345	2.0803	2.0803	3.7345
H10	2.6571	3.2835	2.7962	3.7704	2.7962	1.1922	3.4989	4.9482	3.4989		3.7345	3.7345	2.0803	2.0803
H11	2.4517	3.5011	1.3631	1.3631	2.6238	2.6238	2.0803	2.0803	3.7345	3.7345		1.9439	2.7491	1.9439
H12	2.4517	3.5011	2.6238	1.3631	1.3631	2.6238	3.7345	2.0803	2.0803	3.7345	1.9439		1.9439	2.7491
H13	2.4517	3.5011	2.6238	2.6238	1.3631	1.3631	3.7345	3.7345	2.0803	2.0803	2.7491	1.9439		1.9439
H14	2.4517	3.5011	1.3631	2.6238	2.6238	1.3631	2.0803	3.7345	3.7345	2.0803	1.9439	2.7491	1.9439

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.830	B1	B3	B6	57.830
B1	B3	H7	131.087	B1	B3	H11	104.914
B1	B3	H14	104.914	B1	B4	B3	57.830
B1	B4	B5	57.830	B1	B4	H11	104.914
B1	B4	H12	104.914	B1	B5	B6	57.830
B1	B5	H9	131.087	B1	B5	H12	104.914
B1	B5	H13	104.914	B1	B6	H10	131.087
B1	B6	H13	104.914	B1	B6	H14	104.914
B2	B1	B3	131.152	B2	B1	B4	131.152
B2	B1	B5	131.152	B2	B1	B6	131.152
B3	B1	B4	64.339	B3	B1	B5	97.696
B3	B1	B6	64.339	B3	B4	B5	90.000
B3	B4	H8	134.478	B3	B4	H11	47.884
B3	B4	H12	109.739	B3	B6	B5	90.000
B3	B6	H10	134.478	B3	B6	H13	109.739
B3	B6	H14	47.884	B3	H11	B4	84.231
B3	H14	B6	84.231	B4	B1	B5	64.339
B4	B1	B6	97.696	B4	B3	B6	90.000
B4	B3	H7	134.478	B4	B3	H11	47.884
B4	B3	H14	109.739	B4	B5	B6	90.000
B4	B5	H9	134.478	B4	B5	H12	47.884
B4	B5	H13	109.739	B4	H12	B5	84.231
B5	B1	B6	64.339	B5	B4	H8	134.478
B5	B4	H11	109.739	B5	B4	H12	47.884
B5	B6	H10	134.478	B5	B6	H13	47.884
B5	B6	H14	109.739	B5	H13	B6	84.231
B6	B3	H7	134.478	B6	B3	H11	109.739
B6	B3	H14	47.884	B6	B5	H9	134.478
B6	B5	H12	109.739	B6	B5	H13	47.884
H7	B3	H11	108.810	H7	B3	H14	108.810
H8	B4	H11	108.810	H8	B4	H12	108.810
H9	B5	H12	108.810	H9	B5	H13	108.810
H10	B6	H13	108.810	H10	B6	H14	108.810

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: CCD/6-31G

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/6-31G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)