CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-129.469824
Energy at 298.15K	-129.480147
HF Energy	-129.469824
Nuclear repulsion energy	135.793880

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2662	2644	29.27
2	A₁	2649	2630	6.25
3	A₁	1971	1957	10.22
4	A₁	1112	1105	3.16
5	A₁	980	973	0.14
6	A₁	796	790	1.53
7	A₁	697	692	0.43
8	A₂	1401	1392	0.00
9	A₂	840	834	0.00
10	B₁	1925	1911	0.00
11	B₁	978	971	0.00
12	B₁	759	754	0.00
13	B₁	595	590	0.00
14	B₂	2636	2618	0.00
15	B₂	1613	1602	0.00
16	B₂	778	773	0.00
17	B₂	704	700	0.00
18	B₂	475	472	0.00
19	E	2645	2627	91.91
19	E	2645	2627	91.91
20	E	1929	1915	15.51
20	E	1929	1915	15.51
21	E	1486	1476	49.63
21	E	1486	1476	49.63
22	E	1022	1015	0.61
22	E	1022	1015	0.61
23	E	912	906	9.08
23	E	912	906	9.08
24	E	880	873	16.17
24	E	880	873	16.17
25	E	785	779	0.00
25	E	785	779	0.00
26	E	622	617	9.26
26	E	622	617	9.26
27	E	579	575	2.56
27	E	579	575	2.56

Unscaled Zero Point Vibrational Energy (zpe) 22644.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 22488.0 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.23491	0.23491	0.16492

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

Geometric Data calculated at PBEPBEultrafine/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	2.172
B3	0.000	1.267	-0.143
B4	1.267	0.000	-0.143
B5	0.000	-1.267	-0.143
B6	-1.267	0.000	-0.143
H7	0.000	2.449	-0.009
H8	2.449	0.000	-0.009
H9	0.000	-2.449	-0.009
H10	-2.449	0.000	-0.009
H11	0.958	0.958	-1.048
H12	0.958	-0.958	-1.048
H13	-0.958	-0.958	-1.048
H14	-0.958	0.958	-1.048

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1877	1.6956	1.6956	1.6956	1.6956	2.6428	2.6428	2.6428	2.6428	2.4421	2.4421	2.4421	2.4421
H2	1.1877		2.6389	2.6389	2.6389	2.6389	3.2792	3.2792	3.2792	3.2792	3.4931	3.4931	3.4931	3.4931
B3	1.6956	2.6389		1.7911	2.5331	1.7911	1.1903	2.7606	3.7182	2.7606	1.3532	2.5851	2.5851	1.3532
B4	1.6956	2.6389	1.7911		1.7911	2.5331	2.7606	1.1903	2.7606	3.7182	1.3532	1.3532	2.5851	2.5851
B5	1.6956	2.6389	2.5331	1.7911		1.7911	3.7182	2.7606	1.1903	2.7606	2.5851	1.3532	1.3532	2.5851
B6	1.6956	2.6389	1.7911	2.5331	1.7911		2.7606	3.7182	2.7606	1.1903	2.5851	2.5851	1.3532	1.3532
H7	2.6428	3.2792	1.1903	2.7606	3.7182	2.7606		3.4637	4.8985	3.4637	2.0548	3.6884	3.6884	2.0548
H8	2.6428	3.2792	2.7606	1.1903	2.7606	3.7182	3.4637		3.4637	4.8985	2.0548	2.0548	3.6884	3.6884
H9	2.6428	3.2792	3.7182	2.7606	1.1903	2.7606	4.8985	3.4637		3.4637	3.6884	2.0548	2.0548	3.6884
H10	2.6428	3.2792	2.7606	3.7182	2.7606	1.1903	3.4637	4.8985	3.4637		3.6884	3.6884	2.0548	2.0548
H11	2.4421	3.4931	1.3532	1.3532	2.5851	2.5851	2.0548	2.0548	3.6884	3.6884		1.9154	2.7088	1.9154
H12	2.4421	3.4931	2.5851	1.3532	1.3532	2.5851	3.6884	2.0548	2.0548	3.6884	1.9154		1.9154	2.7088
H13	2.4421	3.4931	2.5851	2.5851	1.3532	1.3532	3.6884	3.6884	2.0548	2.0548	2.7088	1.9154		1.9154
H14	2.4421	3.4931	1.3532	2.5851	2.5851	1.3532	2.0548	3.6884	3.6884	2.0548	1.9154	2.7088	1.9154

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.117	B1	B3	B6	58.117
B1	B3	H7	131.839	B1	B3	H11	105.906
B1	B3	H14	105.906	B1	B4	B3	58.117
B1	B4	B5	58.117	B1	B4	H11	105.906
B1	B4	H12	105.906	B1	B5	B6	58.117
B1	B5	H9	131.839	B1	B5	H12	105.906
B1	B5	H13	105.906	B1	B6	H10	131.839
B1	B6	H13	105.906	B1	B6	H14	105.906
B2	B1	B3	131.672	B2	B1	B4	131.672
B2	B1	B5	131.672	B2	B1	B6	131.672
B3	B1	B4	63.766	B3	B1	B5	96.657
B3	B1	B6	63.766	B3	B4	B5	90.000
B3	B4	H8	134.634	B3	B4	H11	48.562
B3	B4	H12	109.819	B3	B6	B5	90.000
B3	B6	H10	134.634	B3	B6	H13	109.819
B3	B6	H14	48.562	B3	H11	B4	82.876
B3	H14	B6	82.876	B4	B1	B5	63.766
B4	B1	B6	96.657	B4	B3	B6	90.000
B4	B3	H7	134.634	B4	B3	H11	48.562
B4	B3	H14	109.819	B4	B5	B6	90.000
B4	B5	H9	134.634	B4	B5	H12	48.562
B4	B5	H13	109.819	B4	H12	B5	82.876
B5	B1	B6	63.766	B5	B4	H8	134.634
B5	B4	H11	109.819	B5	B4	H12	48.562
B5	B6	H10	134.634	B5	B6	H13	48.562
B5	B6	H14	109.819	B5	H13	B6	82.876
B6	B3	H7	134.634	B6	B3	H11	109.819
B6	B3	H14	48.562	B6	B5	H9	134.634
B6	B5	H12	109.819	B6	B5	H13	48.562
H7	B3	H11	107.598	H7	B3	H14	107.598
H8	B4	H11	107.598	H8	B4	H12	107.598
H9	B5	H12	107.598	H9	B5	H13	107.598
H10	B6	H13	107.598	H10	B6	H14	107.598

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	B	-0.112
2	H	-0.022
3	B	-0.104
4	B	-0.104
5	B	-0.104
6	B	-0.104
7	H	0.012
8	H	0.012
9	H	0.012
10	H	0.012
11	H	0.126
12	H	0.126
13	H	0.126
14	H	0.126

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-2.233	2.233
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.440	0.000	0.000
y	0.000	-36.440	0.000
z	0.000	0.000	-36.118

Traceless
	x	y	z
x	-0.161	0.000	0.000
y	0.000	-0.161	0.000
z	0.000	0.000	0.322

Polar
3z²-r²	0.644
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.042	0.000	0.000
y	0.000	11.042	0.000
z	0.000	0.000	9.400

<r²> (average value of r²) Å²

<r²>	100.469
(<r²>)^1/2	10.023

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)