CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-129.562995
Energy at 298.15K	-129.573255
HF Energy	-129.562995
Nuclear repulsion energy	135.211712

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2657	2647	25.53
2	A₁	2647	2636	21.03
3	A₁	1933	1925	19.74
4	A₁	1139	1134	3.60
5	A₁	983	979	0.25
6	A₁	786	783	1.87
7	A₁	692	690	0.46
8	A₂	1381	1375	0.00
9	A₂	821	818	0.00
10	B₁	1886	1878	0.00
11	B₁	1006	1002	0.00
12	B₁	736	733	0.00
13	B₁	612	610	0.00
14	B₂	2638	2628	0.00
15	B₂	1638	1631	0.00
16	B₂	784	781	0.00
17	B₂	688	686	0.00
18	B₂	454	452	0.00
19	E	2647	2636	107.26
19	E	2647	2636	107.26
20	E	1889	1881	24.21
20	E	1889	1881	24.21
21	E	1505	1499	69.03
21	E	1505	1499	69.03
22	E	1056	1052	2.21
22	E	1056	1052	2.21
23	E	913	909	12.64
23	E	913	909	12.64
24	E	887	883	17.22
24	E	887	883	17.22
25	E	771	768	0.00
25	E	771	768	0.00
26	E	608	606	17.63
26	E	608	606	17.63
27	E	566	563	1.39
27	E	566	563	1.39

Unscaled Zero Point Vibrational Energy (zpe) 22579.7 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 22491.6 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 BLYP/6-311G**

A	B	C
0.23292	0.23292	0.16235

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.979
H2	0.000	0.000	2.162
B3	0.000	1.279	-0.144
B4	1.279	0.000	-0.144
B5	0.000	-1.279	-0.144
B6	-1.279	0.000	-0.144
H7	0.000	2.456	-0.000
H8	2.456	0.000	-0.000
H9	0.000	-2.456	-0.000
H10	-2.456	0.000	-0.000
H11	0.965	0.965	-1.041
H12	0.965	-0.965	-1.041
H13	-0.965	-0.965	-1.041
H14	-0.965	0.965	-1.041

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1837	1.7021	1.7021	1.7021	1.7021	2.6436	2.6436	2.6436	2.6436	2.4379	2.4379	2.4379	2.4379
H2	1.1837		2.6377	2.6377	2.6377	2.6377	3.2723	3.2723	3.2723	3.2723	3.4823	3.4823	3.4823	3.4823
B3	1.7021	2.6377		1.8085	2.5576	1.8085	1.1855	2.7723	3.7371	2.7723	1.3543	2.6021	2.6021	1.3543
B4	1.7021	2.6377	1.8085		1.8085	2.5576	2.7723	1.1855	2.7723	3.7371	1.3543	1.3543	2.6021	2.6021
B5	1.7021	2.6377	2.5576	1.8085		1.8085	3.7371	2.7723	1.1855	2.7723	2.6021	1.3543	1.3543	2.6021
B6	1.7021	2.6377	1.8085	2.5576	1.8085		2.7723	3.7371	2.7723	1.1855	2.6021	2.6021	1.3543	1.3543
H7	2.6436	3.2723	1.1855	2.7723	3.7371	2.7723		3.4726	4.9111	3.4726	2.0582	3.7034	3.7034	2.0582
H8	2.6436	3.2723	2.7723	1.1855	2.7723	3.7371	3.4726		3.4726	4.9111	2.0582	2.0582	3.7034	3.7034
H9	2.6436	3.2723	3.7371	2.7723	1.1855	2.7723	4.9111	3.4726		3.4726	3.7034	2.0582	2.0582	3.7034
H10	2.6436	3.2723	2.7723	3.7371	2.7723	1.1855	3.4726	4.9111	3.4726		3.7034	3.7034	2.0582	2.0582
H11	2.4379	3.4823	1.3543	1.3543	2.6021	2.6021	2.0582	2.0582	3.7034	3.7034		1.9302	2.7297	1.9302
H12	2.4379	3.4823	2.6021	1.3543	1.3543	2.6021	3.7034	2.0582	2.0582	3.7034	1.9302		1.9302	2.7297
H13	2.4379	3.4823	2.6021	2.6021	1.3543	1.3543	3.7034	3.7034	2.0582	2.0582	2.7297	1.9302		1.9302
H14	2.4379	3.4823	1.3543	2.6021	2.6021	1.3543	2.0582	3.7034	3.7034	2.0582	1.9302	2.7297	1.9302

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.909	B1	B3	B6	57.909
B1	B3	H7	131.728	B1	B3	H11	105.246
B1	B3	H14	105.246	B1	B4	B3	57.909
B1	B4	B5	57.909	B1	B4	H11	105.246
B1	B4	H12	105.246	B1	B5	B6	57.909
B1	B5	H9	131.728	B1	B5	H12	105.246
B1	B5	H13	105.246	B1	B6	H10	131.728
B1	B6	H13	105.246	B1	B6	H14	105.246
B2	B1	B3	131.294	B2	B1	B4	131.294
B2	B1	B5	131.294	B2	B1	B6	131.294
B3	B1	B4	64.183	B3	B1	B5	97.412
B3	B1	B6	64.183	B3	B4	B5	90.000
B3	B4	H8	134.577	B3	B4	H11	48.110
B3	B4	H12	109.884	B3	B6	B5	90.000
B3	B6	H10	134.577	B3	B6	H13	109.884
B3	B6	H14	48.110	B3	H11	B4	83.779
B3	H14	B6	83.779	B4	B1	B5	64.183
B4	B1	B6	97.412	B4	B3	B6	90.000
B4	B3	H7	134.577	B4	B3	H11	48.110
B4	B3	H14	109.884	B4	B5	B6	90.000
B4	B5	H9	134.577	B4	B5	H12	48.110
B4	B5	H13	109.884	B4	H12	B5	83.779
B5	B1	B6	64.183	B5	B4	H8	134.577
B5	B4	H11	109.884	B5	B4	H12	48.110
B5	B6	H10	134.577	B5	B6	H13	48.110
B5	B6	H14	109.884	B5	H13	B6	83.779
B6	B3	H7	134.577	B6	B3	H11	109.884
B6	B3	H14	48.110	B6	B5	H9	134.577
B6	B5	H12	109.884	B6	B5	H13	48.110
H7	B3	H11	108.082	H7	B3	H14	108.082
H8	B4	H11	108.082	H8	B4	H12	108.082
H9	B5	H12	108.082	H9	B5	H13	108.082
H10	B6	H13	108.082	H10	B6	H14	108.082

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	B	-0.030
2	H	-0.056
3	B	-0.076
4	B	-0.076
5	B	-0.076
6	B	-0.076
7	H	0.012
8	H	0.012
9	H	0.012
10	H	0.012
11	H	0.085
12	H	0.085
13	H	0.085
14	H	0.085

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	-2.218	2.218
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.802	0.000	0.000
y	0.000	-36.802	0.000
z	0.000	0.000	-36.694

Traceless
	x	y	z
x	-0.054	0.000	0.000
y	0.000	-0.054	0.000
z	0.000	0.000	0.108

Polar
3z²-r²	0.216
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	10.882	0.000	0.000
y	0.000	10.882	0.000
z	0.000	0.000	9.199

<r²> (average value of r²) Å²

<r²>	101.461
(<r²>)^1/2	10.073

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: BLYP/6-311G**

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: BLYP/6-311G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)