CCCBDB calculation results Page

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

Energy calculated at M06-2X/Def2TZVPP

	hartrees
Energy at 0K	-129.639792
Energy at 298.15K	-129.650365
HF Energy	-129.639792
Nuclear repulsion energy	136.728445

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 M06-2X/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2774	2774	2.93
2	A₁	2746	2746	34.06
3	A₁	2051	2051	13.22
4	A₁	1169	1169	4.34
5	A₁	1019	1019	0.26
6	A₁	824	824	2.67
7	A₁	724	724	0.43
8	A₂	1524	1524	0.00
9	A₂	860	860	0.00
10	B₁	2005	2005	0.00
11	B₁	1034	1034	0.00
12	B₁	795	795	0.00
13	B₁	624	624	0.00
14	B₂	2757	2757	0.00
15	B₂	1757	1757	0.00
16	B₂	819	819	0.00
17	B₂	729	729	0.00
18	B₂	496	496	0.00
19	E	2766	2766	101.39
19	E	2766	2766	101.39
20	E	2007	2007	20.56
20	E	2007	2007	20.56
21	E	1623	1623	86.00
21	E	1623	1623	86.00
22	E	1086	1086	3.29
22	E	1086	1086	3.29
23	E	955	955	12.68
23	E	955	955	12.68
24	E	920	920	19.41
24	E	920	920	19.41
25	E	809	809	0.09
25	E	809	809	0.09
26	E	655	655	9.73
26	E	655	655	9.73
27	E	602	602	3.50
27	E	602	602	3.50

Unscaled Zero Point Vibrational Energy (zpe) 23776.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23776.2 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 M06-2X/Def2TZVPP

A	B	C
0.23771	0.23771	0.16715

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

Geometric Data calculated at M06-2X/Def2TZVPP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.983
H2	0.000	0.000	2.159
B3	0.000	1.259	-0.143
B4	1.259	0.000	-0.143
B5	0.000	-1.259	-0.143
B6	-1.259	0.000	-0.143
H7	0.000	2.430	-0.015
H8	2.430	0.000	-0.015
H9	0.000	-2.430	-0.015
H10	-2.430	0.000	-0.015
H11	0.945	0.945	-1.037
H12	0.945	-0.945	-1.037
H13	-0.945	-0.945	-1.037
H14	-0.945	0.945	-1.037

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1761	1.6897	1.6897	1.6897	1.6897	2.6273	2.6273	2.6273	2.6273	2.4221	2.4221	2.4221	2.4221
H2	1.1761		2.6245	2.6245	2.6245	2.6245	3.2608	3.2608	3.2608	3.2608	3.4643	3.4643	3.4643	3.4643
B3	1.6897	2.6245		1.7810	2.5187	1.7810	1.1782	2.7404	3.6921	2.7404	1.3380	2.5592	2.5592	1.3380
B4	1.6897	2.6245	1.7810		1.7810	2.5187	2.7404	1.1782	2.7404	3.6921	1.3380	1.3380	2.5592	2.5592
B5	1.6897	2.6245	2.5187	1.7810		1.7810	3.6921	2.7404	1.1782	2.7404	2.5592	1.3380	1.3380	2.5592
B6	1.6897	2.6245	1.7810	2.5187	1.7810		2.7404	3.6921	2.7404	1.1782	2.5592	2.5592	1.3380	1.3380
H7	2.6273	3.2608	1.1782	2.7404	3.6921	2.7404		3.4372	4.8610	3.4372	2.0361	3.6511	3.6511	2.0361
H8	2.6273	3.2608	2.7404	1.1782	2.7404	3.6921	3.4372		3.4372	4.8610	2.0361	2.0361	3.6511	3.6511
H9	2.6273	3.2608	3.6921	2.7404	1.1782	2.7404	4.8610	3.4372		3.4372	3.6511	2.0361	2.0361	3.6511
H10	2.6273	3.2608	2.7404	3.6921	2.7404	1.1782	3.4372	4.8610	3.4372		3.6511	3.6511	2.0361	2.0361
H11	2.4221	3.4643	1.3380	1.3380	2.5592	2.5592	2.0361	2.0361	3.6511	3.6511		1.8895	2.6721	1.8895
H12	2.4221	3.4643	2.5592	1.3380	1.3380	2.5592	3.6511	2.0361	2.0361	3.6511	1.8895		1.8895	2.6721
H13	2.4221	3.4643	2.5592	2.5592	1.3380	1.3380	3.6511	3.6511	2.0361	2.0361	2.6721	1.8895		1.8895
H14	2.4221	3.4643	1.3380	2.5592	2.5592	1.3380	2.0361	3.6511	3.6511	2.0361	1.8895	2.6721	1.8895

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.196	B1	B3	B6	58.196
B1	B3	H7	131.906	B1	B3	H11	105.668
B1	B3	H14	105.668	B1	B4	B3	58.196
B1	B4	B5	58.196	B1	B4	H11	105.668
B1	B4	H12	105.668	B1	B5	B6	58.196
B1	B5	H9	131.906	B1	B5	H12	105.668
B1	B5	H13	105.668	B1	B6	H10	131.906
B1	B6	H13	105.668	B1	B6	H14	105.668
B2	B1	B3	131.814	B2	B1	B4	131.814
B2	B1	B5	131.814	B2	B1	B6	131.814
B3	B1	B4	63.608	B3	B1	B5	96.372
B3	B1	B6	63.608	B3	B4	B5	90.000
B3	B4	H8	134.657	B3	B4	H11	48.275
B3	B4	H12	109.452	B3	B6	B5	90.000
B3	B6	H10	134.657	B3	B6	H13	109.452
B3	B6	H14	48.275	B3	H11	B4	83.450
B3	H14	B6	83.450	B4	B1	B5	63.608
B4	B1	B6	96.372	B4	B3	B6	90.000
B4	B3	H7	134.657	B4	B3	H11	48.275
B4	B3	H14	109.452	B4	B5	B6	90.000
B4	B5	H9	134.657	B4	B5	H12	48.275
B4	B5	H13	109.452	B4	H12	B5	83.450
B5	B1	B6	63.608	B5	B4	H8	134.657
B5	B4	H11	109.452	B5	B4	H12	48.275
B5	B6	H10	134.657	B5	B6	H13	48.275
B5	B6	H14	109.452	B5	H13	B6	83.450
B6	B3	H7	134.657	B6	B3	H11	109.452
B6	B3	H14	48.275	B6	B5	H9	134.657
B6	B5	H12	109.452	B6	B5	H13	48.275
H7	B3	H11	107.866	H7	B3	H14	107.866
H8	B4	H11	107.866	H8	B4	H12	107.866
H9	B5	H12	107.866	H9	B5	H13	107.866
H10	B6	H13	107.866	H10	B6	H14	107.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	B	-0.157
2	H	0.059
3	B	-0.170
4	B	-0.170
5	B	-0.170
6	B	-0.170
7	H	0.081
8	H	0.081
9	H	0.081
10	H	0.081
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.114

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	-2.258	2.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.150	0.000	0.000
y	0.000	-36.150	0.000
z	0.000	0.000	-36.111

Traceless
	x	y	z
x	-0.020	0.000	0.000
y	0.000	-0.020	0.000
z	0.000	0.000	0.039

Polar
3z²-r²	0.079
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	10.446	0.000	0.000
y	0.000	10.446	0.000
z	0.000	0.000	9.024

<r²> (average value of r²) Å²

<r²>	99.269
(<r²>)^1/2	9.963

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: M06-2X/Def2TZVPP

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: M06-2X/Def2TZVPP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)