CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G

	hartrees
Energy at 0K	-129.336625
Energy at 298.15K
HF Energy	-129.218493
Nuclear repulsion energy	135.017276

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 B2PLYP=FULLultrafine/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2782	2782	22.18
2	A₁	2766	2766	31.18
3	A₁	1966	1966	32.20
4	A₁	1225	1225	12.19
5	A₁	1026	1026	0.07
6	A₁	809	809	2.66
7	A₁	725	725	0.91
8	A₂	1373	1373	0.00
9	A₂	808	808	0.00
10	B₁	1918	1918	0.00
11	B₁	1063	1063	0.00
12	B₁	749	749	0.00
13	B₁	649	649	0.00
14	B₂	2760	2760	0.00
15	B₂	1665	1665	0.00
16	B₂	808	808	0.00
17	B₂	721	721	0.00
18	B₂	455	455	0.00
19	E	2768	2768	95.99
19	E	2768	2768	95.99
20	E	1923	1923	26.25
20	E	1923	1923	26.25
21	E	1517	1517	98.13
21	E	1517	1517	98.13
22	E	1128	1128	6.27
22	E	1128	1128	6.27
23	E	951	951	6.96
23	E	951	951	6.96
24	E	926	926	27.18
24	E	926	926	27.18
25	E	799	799	0.31
25	E	799	799	0.31
26	E	625	625	30.39
26	E	625	625	30.39
27	E	566	566	4.69
27	E	566	566	4.69

Unscaled Zero Point Vibrational Energy (zpe) 23336.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23336.8 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 B2PLYP=FULLultrafine/6-31G

A	B	C
0.23224	0.23224	0.16137

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.975
H2	0.000	0.000	2.154
B3	0.000	1.284	-0.146
B4	1.284	0.000	-0.146
B5	0.000	-1.284	-0.146
B6	-1.284	0.000	-0.146
H7	0.000	2.454	0.013
H8	2.454	0.000	0.013
H9	0.000	-2.454	0.013
H10	-2.454	0.000	0.013
H11	0.968	0.968	-1.040
H12	0.968	-0.968	-1.040
H13	-0.968	-0.968	-1.040
H14	-0.968	0.968	-1.040

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1796	1.7046	1.7046	1.7046	1.7046	2.6361	2.6361	2.6361	2.6361	2.4355	2.4355	2.4355	2.4355
H2	1.1796		2.6346	2.6346	2.6346	2.6346	3.2573	3.2573	3.2573	3.2573	3.4751	3.4751	3.4751	3.4751
B3	1.7046	2.6346		1.8162	2.5686	1.8162	1.1808	2.7746	3.7420	2.7746	1.3548	2.6090	2.6090	1.3548
B4	1.7046	2.6346	1.8162		1.8162	2.5686	2.7746	1.1808	2.7746	3.7420	1.3548	1.3548	2.6090	2.6090
B5	1.7046	2.6346	2.5686	1.8162		1.8162	3.7420	2.7746	1.1808	2.7746	2.6090	1.3548	1.3548	2.6090
B6	1.7046	2.6346	1.8162	2.5686	1.8162		2.7746	3.7420	2.7746	1.1808	2.6090	2.6090	1.3548	1.3548
H7	2.6361	3.2573	1.1808	2.7746	3.7420	2.7746		3.4710	4.9087	3.4710	2.0627	3.7088	3.7088	2.0627
H8	2.6361	3.2573	2.7746	1.1808	2.7746	3.7420	3.4710		3.4710	4.9087	2.0627	2.0627	3.7088	3.7088
H9	2.6361	3.2573	3.7420	2.7746	1.1808	2.7746	4.9087	3.4710		3.4710	3.7088	2.0627	2.0627	3.7088
H10	2.6361	3.2573	2.7746	3.7420	2.7746	1.1808	3.4710	4.9087	3.4710		3.7088	3.7088	2.0627	2.0627
H11	2.4355	3.4751	1.3548	1.3548	2.6090	2.6090	2.0627	2.0627	3.7088	3.7088		1.9355	2.7372	1.9355
H12	2.4355	3.4751	2.6090	1.3548	1.3548	2.6090	3.7088	2.0627	2.0627	3.7088	1.9355		1.9355	2.7372
H13	2.4355	3.4751	2.6090	2.6090	1.3548	1.3548	3.7088	3.7088	2.0627	2.0627	2.7372	1.9355		1.9355
H14	2.4355	3.4751	1.3548	2.6090	2.6090	1.3548	2.0627	3.7088	3.7088	2.0627	1.9355	2.7372	1.9355

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.808	B1	B3	B6	57.808
B1	B3	H7	131.155	B1	B3	H11	104.936
B1	B3	H14	104.936	B1	B4	B3	57.808
B1	B4	B5	57.808	B1	B4	H11	104.936
B1	B4	H12	104.936	B1	B5	B6	57.808
B1	B5	H9	131.155	B1	B5	H12	104.936
B1	B5	H13	104.936	B1	B6	H10	131.155
B1	B6	H13	104.936	B1	B6	H14	104.936
B2	B1	B3	131.111	B2	B1	B4	131.111
B2	B1	B5	131.111	B2	B1	B6	131.111
B3	B1	B4	64.384	B3	B1	B5	97.778
B3	B1	B6	64.384	B3	B4	B5	90.000
B3	B4	H8	134.481	B3	B4	H11	47.911
B3	B4	H12	109.868	B3	B6	B5	90.000
B3	B6	H10	134.481	B3	B6	H13	109.868
B3	B6	H14	47.911	B3	H11	B4	84.178
B3	H14	B6	84.178	B4	B1	B5	64.384
B4	B1	B6	97.778	B4	B3	B6	90.000
B4	B3	H7	134.481	B4	B3	H11	47.911
B4	B3	H14	109.868	B4	B5	B6	90.000
B4	B5	H9	134.481	B4	B5	H12	47.911
B4	B5	H13	109.868	B4	H12	B5	84.178
B5	B1	B6	64.384	B5	B4	H8	134.481
B5	B4	H11	109.868	B5	B4	H12	47.911
B5	B6	H10	134.481	B5	B6	H13	47.911
B5	B6	H14	109.868	B5	H13	B6	84.178
B6	B3	H7	134.481	B6	B3	H11	109.868
B6	B3	H14	47.911	B6	B5	H9	134.481
B6	B5	H12	109.868	B6	B5	H13	47.911
H7	B3	H11	108.681	H7	B3	H14	108.681
H8	B4	H11	108.681	H8	B4	H12	108.681
H9	B5	H12	108.681	H9	B5	H13	108.681
H10	B6	H13	108.681	H10	B6	H14	108.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)