CCCBDB calculation results Page

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

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-127.847368
Energy at 298.15K	-127.857438
HF Energy	-127.847368
Nuclear repulsion energy	135.541616

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2825	0.70
2	A₁	3073	2807	0.01
3	A₁	2181	1993	1.95
4	A₁	1258	1150	4.14
5	A₁	1095	1000	0.00
6	A₁	860	786	5.82
7	A₁	767	701	1.47
8	A₂	1365	1247	0.00
9	A₂	837	765	0.00
10	B₁	2151	1965	0.00
11	B₁	1110	1014	0.00
12	B₁	821	750	0.00
13	B₁	673	615	0.00
14	B₂	3063	2799	0.00
15	B₂	1696	1549	0.00
16	B₂	847	774	0.00
17	B₂	735	672	0.00
18	B₂	457	417	0.00
19	E	3068	2803	4.30
19	E	3068	2803	4.30
20	E	2156	1970	0.51
20	E	2156	1970	0.51
21	E	1534	1401	82.97
21	E	1534	1401	82.97
22	E	1159	1059	2.85
22	E	1159	1059	2.85
23	E	1024	935	0.00
23	E	1024	935	0.00
24	E	975	890	43.16
24	E	975	890	43.16
25	E	860	786	1.15
25	E	860	786	1.15
26	E	637	582	5.93
26	E	637	582	5.93
27	E	609	557	26.06
27	E	609	557	26.06

Unscaled Zero Point Vibrational Energy (zpe) 25060.3 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 22895.1 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 PBEPBE/STO-3G

A	B	C
0.23439	0.23439	0.16319

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.970
H2	0.000	0.000	2.132
B3	0.000	1.278	-0.142
B4	1.278	0.000	-0.142
B5	0.000	-1.278	-0.142
B6	-1.278	0.000	-0.142
H7	0.000	2.434	0.024
H8	2.434	0.000	0.024
H9	0.000	-2.434	0.024
H10	-2.434	0.000	0.024
H11	0.967	0.967	-1.059
H12	0.967	-0.967	-1.059
H13	-0.967	-0.967	-1.059
H14	-0.967	0.967	-1.059

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1620	1.6940	1.6940	1.6940	1.6940	2.6115	2.6115	2.6115	2.6115	2.4472	2.4472	2.4472	2.4472
H2	1.1620		2.6086	2.6086	2.6086	2.6086	3.2202	3.2202	3.2202	3.2202	3.4720	3.4720	3.4720	3.4720
B3	1.6940	2.6086		1.8068	2.5552	1.8068	1.1682	2.7539	3.7152	2.7539	1.3684	2.6106	2.6106	1.3684
B4	1.6940	2.6086	1.8068		1.8068	2.5552	2.7539	1.1682	2.7539	3.7152	1.3684	1.3684	2.6106	2.6106
B5	1.6940	2.6086	2.5552	1.8068		1.8068	3.7152	2.7539	1.1682	2.7539	2.6106	1.3684	1.3684	2.6106
B6	1.6940	2.6086	1.8068	2.5552	1.8068		2.7539	3.7152	2.7539	1.1682	2.6106	2.6106	1.3684	1.3684
H7	2.6115	3.2202	1.1682	2.7539	3.7152	2.7539		3.4421	4.8679	3.4421	2.0639	3.6981	3.6981	2.0639
H8	2.6115	3.2202	2.7539	1.1682	2.7539	3.7152	3.4421		3.4421	4.8679	2.0639	2.0639	3.6981	3.6981
H9	2.6115	3.2202	3.7152	2.7539	1.1682	2.7539	4.8679	3.4421		3.4421	3.6981	2.0639	2.0639	3.6981
H10	2.6115	3.2202	2.7539	3.7152	2.7539	1.1682	3.4421	4.8679	3.4421		3.6981	3.6981	2.0639	2.0639
H11	2.4472	3.4720	1.3684	1.3684	2.6106	2.6106	2.0639	2.0639	3.6981	3.6981		1.9344	2.7356	1.9344
H12	2.4472	3.4720	2.6106	1.3684	1.3684	2.6106	3.6981	2.0639	2.0639	3.6981	1.9344		1.9344	2.7356
H13	2.4472	3.4720	2.6106	2.6106	1.3684	1.3684	3.6981	3.6981	2.0639	2.0639	2.7356	1.9344		1.9344
H14	2.4472	3.4720	1.3684	2.6106	2.6106	1.3684	2.0639	3.6981	3.6981	2.0639	1.9344	2.7356	1.9344

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.772	B1	B3	B6	57.772
B1	B3	H7	130.786	B1	B3	H11	105.600
B1	B3	H14	105.600	B1	B4	B3	57.772
B1	B4	B5	57.772	B1	B4	H11	105.600
B1	B4	H12	105.600	B1	B5	B6	57.772
B1	B5	H9	130.786	B1	B5	H12	105.600
B1	B5	H13	105.600	B1	B6	H10	130.786
B1	B6	H13	105.600	B1	B6	H14	105.600
B2	B1	B3	131.045	B2	B1	B4	131.045
B2	B1	B5	131.045	B2	B1	B6	131.045
B3	B1	B4	64.456	B3	B1	B5	97.909
B3	B1	B6	64.456	B3	B4	B5	90.000
B3	B4	H8	134.422	B3	B4	H11	48.686
B3	B4	H12	109.840	B3	B6	B5	90.000
B3	B6	H10	134.422	B3	B6	H13	109.840
B3	B6	H14	48.686	B3	H11	B4	82.627
B3	H14	B6	82.627	B4	B1	B5	64.456
B4	B1	B6	97.909	B4	B3	B6	90.000
B4	B3	H7	134.422	B4	B3	H11	48.686
B4	B3	H14	109.840	B4	B5	B6	90.000
B4	B5	H9	134.422	B4	B5	H12	48.686
B4	B5	H13	109.840	B4	H12	B5	82.627
B5	B1	B6	64.456	B5	B4	H8	134.422
B5	B4	H11	109.840	B5	B4	H12	48.686
B5	B6	H10	134.422	B5	B6	H13	48.686
B5	B6	H14	109.840	B5	H13	B6	82.627
B6	B3	H7	134.422	B6	B3	H11	109.840
B6	B3	H14	48.686	B6	B5	H9	134.422
B6	B5	H12	109.840	B6	B5	H13	48.686
H7	B3	H11	108.647	H7	B3	H14	108.647
H8	B4	H11	108.647	H8	B4	H12	108.647
H9	B5	H12	108.647	H9	B5	H13	108.647
H10	B6	H13	108.647	H10	B6	H14	108.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	B	-0.078
2	H	-0.016
3	B	-0.037
4	B	-0.037
5	B	-0.037
6	B	-0.037
7	H	0.008
8	H	0.008
9	H	0.008
10	H	0.008
11	H	0.053
12	H	0.053
13	H	0.053
14	H	0.053

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	-2.975	2.975
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.124	0.000	0.000
y	0.000	-34.124	0.000
z	0.000	0.000	-33.217

Traceless
	x	y	z
x	-0.453	0.000	0.000
y	0.000	-0.453	0.000
z	0.000	0.000	0.906

Polar
3z²-r²	1.812
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	5.476	0.000	0.000
y	0.000	5.476	0.000
z	0.000	0.000	3.988

<r²> (average value of r²) Å²

<r²>	99.094
(<r²>)^1/2	9.955

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBEPBE/STO-3G

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: PBEPBE/STO-3G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)