CCCBDB calculation results Page

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

Energy calculated at B97D3/3-21G

	hartrees
Energy at 0K	-128.841143
Energy at 298.15K	-128.851538
HF Energy	-128.841143
Nuclear repulsion energy	134.531376

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 B97D3/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2739	2693	37.12
2	A₁	2724	2678	6.42
3	A₁	1923	1891	28.08
4	A₁	1178	1158	13.47
5	A₁	1009	992	0.05
6	A₁	787	774	4.05
7	A₁	721	708	0.50
8	A₂	1369	1346	0.00
9	A₂	815	801	0.00
10	B₁	1869	1837	0.00
11	B₁	1023	1005	0.00
12	B₁	755	742	0.00
13	B₁	617	606	0.00
14	B₂	2711	2665	0.00
15	B₂	1657	1629	0.00
16	B₂	793	780	0.00
17	B₂	724	712	0.00
18	B₂	471	463	0.00
19	E	2720	2673	89.77
19	E	2720	2673	89.77
20	E	1876	1844	24.36
20	E	1876	1844	24.36
21	E	1513	1487	66.86
21	E	1513	1487	66.86
22	E	1087	1068	3.63
22	E	1087	1068	3.63
23	E	933	917	2.38
23	E	933	917	2.38
24	E	910	894	23.76
24	E	910	894	23.76
25	E	811	798	0.39
25	E	811	798	0.39
26	E	619	609	18.82
26	E	619	609	18.82
27	E	580	570	2.13
27	E	580	570	2.13

Unscaled Zero Point Vibrational Energy (zpe) 22990.1 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 22599.2 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 B97D3/3-21G

A	B	C
0.23043	0.23043	0.16088

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

Geometric Data calculated at B97D3/3-21G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.985
H2	0.000	0.000	2.170
B3	0.000	1.287	-0.143
B4	1.287	0.000	-0.143
B5	0.000	-1.287	-0.143
B6	-1.287	0.000	-0.143
H7	0.000	2.466	0.002
H8	2.466	0.000	0.002
H9	0.000	-2.466	0.002
H10	-2.466	0.000	0.002
H11	0.955	0.955	-1.060
H12	0.955	-0.955	-1.060
H13	-0.955	-0.955	-1.060
H14	-0.955	0.955	-1.060

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1855	1.7111	1.7111	1.7111	1.7111	2.6543	2.6543	2.6543	2.6543	2.4512	2.4512	2.4512	2.4512
H2	1.1855		2.6472	2.6472	2.6472	2.6472	3.2835	3.2835	3.2835	3.2835	3.5019	3.5019	3.5019	3.5019
B3	1.7111	2.6472		1.8198	2.5736	1.8198	1.1875	2.7849	3.7551	2.7849	1.3653	2.6040	2.6040	1.3653
B4	1.7111	2.6472	1.8198		1.8198	2.5736	2.7849	1.1875	2.7849	3.7551	1.3653	1.3653	2.6040	2.6040
B5	1.7111	2.6472	2.5736	1.8198		1.8198	3.7551	2.7849	1.1875	2.7849	2.6040	1.3653	1.3653	2.6040
B6	1.7111	2.6472	1.8198	2.5736	1.8198		2.7849	3.7551	2.7849	1.1875	2.6040	2.6040	1.3653	1.3653
H7	2.6543	3.2835	1.1875	2.7849	3.7551	2.7849		3.4867	4.9310	3.4867	2.0789	3.7070	3.7070	2.0789
H8	2.6543	3.2835	2.7849	1.1875	2.7849	3.7551	3.4867		3.4867	4.9310	2.0789	2.0789	3.7070	3.7070
H9	2.6543	3.2835	3.7551	2.7849	1.1875	2.7849	4.9310	3.4867		3.4867	3.7070	2.0789	2.0789	3.7070
H10	2.6543	3.2835	2.7849	3.7551	2.7849	1.1875	3.4867	4.9310	3.4867		3.7070	3.7070	2.0789	2.0789
H11	2.4512	3.5019	1.3653	1.3653	2.6040	2.6040	2.0789	2.0789	3.7070	3.7070		1.9104	2.7017	1.9104
H12	2.4512	3.5019	2.6040	1.3653	1.3653	2.6040	3.7070	2.0789	2.0789	3.7070	1.9104		1.9104	2.7017
H13	2.4512	3.5019	2.6040	2.6040	1.3653	1.3653	3.7070	3.7070	2.0789	2.0789	2.7017	1.9104		1.9104
H14	2.4512	3.5019	1.3653	2.6040	2.6040	1.3653	2.0789	3.7070	3.7070	2.0789	1.9104	2.7017	1.9104

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.875	B1	B3	B6	57.875
B1	B3	H7	131.765	B1	B3	H11	105.086
B1	B3	H14	105.086	B1	B4	B3	57.875
B1	B4	B5	57.875	B1	B4	H11	105.086
B1	B4	H12	105.086	B1	B5	B6	57.875
B1	B5	H9	131.765	B1	B5	H12	105.086
B1	B5	H13	105.086	B1	B6	H10	131.765
B1	B6	H13	105.086	B1	B6	H14	105.086
B2	B1	B3	131.234	B2	B1	B4	131.234
B2	B1	B5	131.234	B2	B1	B6	131.234
B3	B1	B4	64.249	B3	B1	B5	97.532
B3	B1	B6	64.249	B3	B4	B5	90.000
B3	B4	H8	134.574	B3	B4	H11	48.207
B3	B4	H12	108.841	B3	B6	B5	90.000
B3	B6	H10	134.574	B3	B6	H13	108.841
B3	B6	H14	48.207	B3	H11	B4	83.586
B3	H14	B6	83.586	B4	B1	B5	64.249
B4	B1	B6	97.532	B4	B3	B6	90.000
B4	B3	H7	134.574	B4	B3	H11	48.207
B4	B3	H14	108.841	B4	B5	B6	90.000
B4	B5	H9	134.574	B4	B5	H12	48.207
B4	B5	H13	108.841	B4	H12	B5	83.586
B5	B1	B6	64.249	B5	B4	H8	134.574
B5	B4	H11	108.841	B5	B4	H12	48.207
B5	B6	H10	134.574	B5	B6	H13	48.207
B5	B6	H14	108.841	B5	H13	B6	83.586
B6	B3	H7	134.574	B6	B3	H11	108.841
B6	B3	H14	48.207	B6	B5	H9	134.574
B6	B5	H12	108.841	B6	B5	H13	48.207
H7	B3	H11	108.843	H7	B3	H14	108.843
H8	B4	H11	108.843	H8	B4	H12	108.843
H9	B5	H12	108.843	H9	B5	H13	108.843
H10	B6	H13	108.843	H10	B6	H14	108.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	B	-0.041
2	H	0.013
3	B	-0.189
4	B	-0.189
5	B	-0.189
6	B	-0.189
7	H	0.049
8	H	0.049
9	H	0.049
10	H	0.049
11	H	0.147
12	H	0.147
13	H	0.147
14	H	0.147

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	-2.150	2.150
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.806	0.000	0.000
y	0.000	-36.806	0.000
z	0.000	0.000	-37.038

Traceless
	x	y	z
x	0.116	0.000	0.000
y	0.000	0.116	0.000
z	0.000	0.000	-0.232

Polar
3z²-r²	-0.463
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	9.932	0.000	0.000
y	0.000	9.932	0.000
z	0.000	0.000	8.099

<r²> (average value of r²) Å²

<r²>	102.237
(<r²>)^1/2	10.111

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B97D3/3-21G

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: B97D3/3-21G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)