CCCBDB calculation results Page

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

Energy calculated at M06-2X/cc-pVDZ

	hartrees
Energy at 0K	-129.594184
Energy at 298.15K	-129.604689
HF Energy	-129.594184
Nuclear repulsion energy	135.769162

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2767	2767	3.95
2	A₁	2739	2739	35.98
3	A₁	2049	2049	18.79
4	A₁	1148	1148	6.39
5	A₁	1007	1007	0.74
6	A₁	820	820	2.51
7	A₁	716	716	0.72
8	A₂	1516	1516	0.00
9	A₂	846	846	0.00
10	B₁	2008	2008	0.00
11	B₁	1015	1015	0.00
12	B₁	791	791	0.00
13	B₁	608	608	0.00
14	B₂	2749	2749	0.00
15	B₂	1740	1740	0.00
16	B₂	806	806	0.00
17	B₂	726	726	0.00
18	B₂	489	489	0.00
19	E	2757	2757	109.95
19	E	2757	2757	109.95
20	E	2008	2008	24.50
20	E	2008	2008	24.50
21	E	1607	1607	90.12
21	E	1607	1607	90.12
22	E	1063	1063	2.66
22	E	1063	1063	2.66
23	E	951	951	5.12
23	E	951	951	5.12
24	E	907	907	23.49
24	E	907	907	23.49
25	E	803	803	0.35
25	E	803	803	0.35
26	E	647	647	9.07
26	E	647	647	9.07
27	E	591	591	3.41
27	E	591	591	3.41

Unscaled Zero Point Vibrational Energy (zpe) 23602.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23602.9 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/cc-pVDZ

A	B	C
0.23452	0.23452	0.16486

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

Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.988
H2	0.000	0.000	2.175
B3	0.000	1.268	-0.143
B4	1.268	0.000	-0.143
B5	0.000	-1.268	-0.143
B6	-1.268	0.000	-0.143
H7	0.000	2.451	-0.015
H8	2.451	0.000	-0.015
H9	0.000	-2.451	-0.015
H10	-2.451	0.000	-0.015
H11	0.948	0.948	-1.049
H12	0.948	-0.948	-1.049
H13	-0.948	-0.948	-1.049
H14	-0.948	0.948	-1.049

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1873	1.6989	1.6989	1.6989	1.6989	2.6479	2.6479	2.6479	2.6479	2.4383	2.4383	2.4383	2.4383
H2	1.1873		2.6421	2.6421	2.6421	2.6421	3.2866	3.2866	3.2866	3.2866	3.4917	3.4917	3.4917	3.4917
B3	1.6989	2.6421		1.7933	2.5361	1.7933	1.1895	2.7622	3.7209	2.7622	1.3498	2.5745	2.5745	1.3498
B4	1.6989	2.6421	1.7933		1.7933	2.5361	2.7622	1.1895	2.7622	3.7209	1.3498	1.3498	2.5745	2.5745
B5	1.6989	2.6421	2.5361	1.7933		1.7933	3.7209	2.7622	1.1895	2.7622	2.5745	1.3498	1.3498	2.5745
B6	1.6989	2.6421	1.7933	2.5361	1.7933		2.7622	3.7209	2.7622	1.1895	2.5745	2.5745	1.3498	1.3498
H7	2.6479	3.2866	1.1895	2.7622	3.7209	2.7622		3.4658	4.9013	3.4658	2.0560	3.6763	3.6763	2.0560
H8	2.6479	3.2866	2.7622	1.1895	2.7622	3.7209	3.4658		3.4658	4.9013	2.0560	2.0560	3.6763	3.6763
H9	2.6479	3.2866	3.7209	2.7622	1.1895	2.7622	4.9013	3.4658		3.4658	3.6763	2.0560	2.0560	3.6763
H10	2.6479	3.2866	2.7622	3.7209	2.7622	1.1895	3.4658	4.9013	3.4658		3.6763	3.6763	2.0560	2.0560
H11	2.4383	3.4917	1.3498	1.3498	2.5745	2.5745	2.0560	2.0560	3.6763	3.6763		1.8950	2.6800	1.8950
H12	2.4383	3.4917	2.5745	1.3498	1.3498	2.5745	3.6763	2.0560	2.0560	3.6763	1.8950		1.8950	2.6800
H13	2.4383	3.4917	2.5745	2.5745	1.3498	1.3498	3.6763	3.6763	2.0560	2.0560	2.6800	1.8950		1.8950
H14	2.4383	3.4917	1.3498	2.5745	2.5745	1.3498	2.0560	3.6763	3.6763	2.0560	1.8950	2.6800	1.8950

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.145	B1	B3	B6	58.145
B1	B3	H7	132.104	B1	B3	H11	105.644
B1	B3	H14	105.644	B1	B4	B3	58.145
B1	B4	B5	58.145	B1	B4	H11	105.644
B1	B4	H12	105.644	B1	B5	B6	58.145
B1	B5	H9	132.104	B1	B5	H12	105.644
B1	B5	H13	105.644	B1	B6	H10	132.104
B1	B6	H13	105.644	B1	B6	H14	105.644
B2	B1	B3	131.722	B2	B1	B4	131.722
B2	B1	B5	131.722	B2	B1	B6	131.722
B3	B1	B4	63.710	B3	B1	B5	96.555
B3	B1	B6	63.710	B3	B4	B5	90.000
B3	B4	H8	134.669	B3	B4	H11	48.374
B3	B4	H12	109.175	B3	B6	B5	90.000
B3	B6	H10	134.669	B3	B6	H13	109.175
B3	B6	H14	48.374	B3	H11	B4	83.251
B3	H14	B6	83.251	B4	B1	B5	63.710
B4	B1	B6	96.555	B4	B3	B6	90.000
B4	B3	H7	134.669	B4	B3	H11	48.374
B4	B3	H14	109.175	B4	B5	B6	90.000
B4	B5	H9	134.669	B4	B5	H12	48.374
B4	B5	H13	109.175	B4	H12	B5	83.251
B5	B1	B6	63.710	B5	B4	H8	134.669
B5	B4	H11	109.175	B5	B4	H12	48.374
B5	B6	H10	134.669	B5	B6	H13	48.374
B5	B6	H14	109.175	B5	H13	B6	83.251
B6	B3	H7	134.669	B6	B3	H11	109.175
B6	B3	H14	48.374	B6	B5	H9	134.669
B6	B5	H12	109.175	B6	B5	H13	48.374
H7	B3	H11	107.956	H7	B3	H14	107.956
H8	B4	H11	107.956	H8	B4	H12	107.956
H9	B5	H12	107.956	H9	B5	H13	107.956
H10	B6	H13	107.956	H10	B6	H14	107.956

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.094
2	H	0.009
3	B	-0.116
4	B	-0.116
5	B	-0.116
6	B	-0.116
7	H	0.056
8	H	0.056
9	H	0.056
10	H	0.056
11	H	0.081
12	H	0.081
13	H	0.081
14	H	0.081

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	-2.313	2.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.064	0.000	0.000
y	0.000	-36.064	0.000
z	0.000	0.000	-35.908

Traceless
	x	y	z
x	-0.078	0.000	0.000
y	0.000	-0.078	0.000
z	0.000	0.000	0.156

Polar
3z²-r²	0.313
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	10.427	0.000	0.000
y	0.000	10.427	0.000
z	0.000	0.000	8.925

<r²> (average value of r²) Å²

<r²>	100.278
(<r²>)^1/2	10.014

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: M06-2X/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)