CCCBDB calculation results Page

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

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-129.600662
Energy at 298.15K	-129.611205
HF Energy	-129.600662
Nuclear repulsion energy	136.033608

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2756	2756	4.52
2	A₁	2729	2729	34.80
3	A₁	2041	2041	16.00
4	A₁	1153	1153	4.08
5	A₁	1011	1011	0.22
6	A₁	818	818	2.27
7	A₁	717	717	0.58
8	A₂	1504	1504	0.00
9	A₂	848	848	0.00
10	B₁	1997	1997	0.00
11	B₁	1027	1027	0.00
12	B₁	794	794	0.00
13	B₁	621	621	0.00
14	B₂	2732	2732	0.00
15	B₂	1736	1736	0.00
16	B₂	807	807	0.00
17	B₂	727	727	0.00
18	B₂	492	492	0.00
19	E	2743	2743	103.49
19	E	2743	2743	103.49
20	E	1998	1998	22.50
20	E	1998	1998	22.50
21	E	1600	1600	95.82
21	E	1600	1600	95.82
22	E	1070	1070	3.50
22	E	1070	1070	3.50
23	E	950	950	9.67
23	E	950	950	9.67
24	E	910	910	22.44
24	E	910	910	22.44
25	E	803	803	0.17
25	E	803	803	0.17
26	E	647	647	9.82
26	E	647	647	9.82
27	E	593	593	3.77
27	E	593	593	3.77

Unscaled Zero Point Vibrational Energy (zpe) 23568.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23568.5 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/aug-cc-pVDZ

A	B	C
0.23533	0.23533	0.16553

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

Geometric Data calculated at M06-2X/aug-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	2.171
B3	0.000	1.266	-0.144
B4	1.266	0.000	-0.144
B5	0.000	-1.266	-0.144
B6	-1.266	0.000	-0.144
H7	0.000	2.444	-0.012
H8	2.444	0.000	-0.012
H9	0.000	-2.444	-0.012
H10	-2.444	0.000	-0.012
H11	0.946	0.946	-1.046
H12	0.946	-0.946	-1.046
H13	-0.946	-0.946	-1.046
H14	-0.946	0.946	-1.046

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1835	1.6975	1.6975	1.6975	1.6975	2.6410	2.6410	2.6410	2.6410	2.4340	2.4340	2.4340	2.4340
H2	1.1835		2.6382	2.6382	2.6382	2.6382	3.2775	3.2775	3.2775	3.2775	3.4840	3.4840	3.4840	3.4840
B3	1.6975	2.6382		1.7898	2.5312	1.7898	1.1861	2.7558	3.7124	2.7558	1.3457	2.5688	2.5688	1.3457
B4	1.6975	2.6382	1.7898		1.7898	2.5312	2.7558	1.1861	2.7558	3.7124	1.3457	1.3457	2.5688	2.5688
B5	1.6975	2.6382	2.5312	1.7898		1.7898	3.7124	2.7558	1.1861	2.7558	2.5688	1.3457	1.3457	2.5688
B6	1.6975	2.6382	1.7898	2.5312	1.7898		2.7558	3.7124	2.7558	1.1861	2.5688	2.5688	1.3457	1.3457
H7	2.6410	3.2775	1.1861	2.7558	3.7124	2.7558		3.4570	4.8889	3.4570	2.0516	3.6683	3.6683	2.0516
H8	2.6410	3.2775	2.7558	1.1861	2.7558	3.7124	3.4570		3.4570	4.8889	2.0516	2.0516	3.6683	3.6683
H9	2.6410	3.2775	3.7124	2.7558	1.1861	2.7558	4.8889	3.4570		3.4570	3.6683	2.0516	2.0516	3.6683
H10	2.6410	3.2775	2.7558	3.7124	2.7558	1.1861	3.4570	4.8889	3.4570		3.6683	3.6683	2.0516	2.0516
H11	2.4340	3.4840	1.3457	1.3457	2.5688	2.5688	2.0516	2.0516	3.6683	3.6683		1.8916	2.6751	1.8916
H12	2.4340	3.4840	2.5688	1.3457	1.3457	2.5688	3.6683	2.0516	2.0516	3.6683	1.8916		1.8916	2.6751
H13	2.4340	3.4840	2.5688	2.5688	1.3457	1.3457	3.6683	3.6683	2.0516	2.0516	2.6751	1.8916		1.8916
H14	2.4340	3.4840	1.3457	2.5688	2.5688	1.3457	2.0516	3.6683	3.6683	2.0516	1.8916	2.6751	1.8916

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.184	B1	B3	B6	58.184
B1	B3	H7	131.843	B1	B3	H11	105.643
B1	B3	H14	105.643	B1	B4	B3	58.184
B1	B4	B5	58.184	B1	B4	H11	105.643
B1	B4	H12	105.643	B1	B5	B6	58.184
B1	B5	H9	131.843	B1	B5	H12	105.643
B1	B5	H13	105.643	B1	B6	H10	131.843
B1	B6	H13	105.643	B1	B6	H14	105.643
B2	B1	B3	131.793	B2	B1	B4	131.793
B2	B1	B5	131.793	B2	B1	B6	131.793
B3	B1	B4	63.631	B3	B1	B5	96.414
B3	B1	B6	63.631	B3	B4	B5	90.000
B3	B4	H8	134.648	B3	B4	H11	48.315
B3	B4	H12	109.204	B3	B6	B5	90.000
B3	B6	H10	134.648	B3	B6	H13	109.204
B3	B6	H14	48.315	B3	H11	B4	83.371
B3	H14	B6	83.371	B4	B1	B5	63.631
B4	B1	B6	96.414	B4	B3	B6	90.000
B4	B3	H7	134.648	B4	B3	H11	48.315
B4	B3	H14	109.204	B4	B5	B6	90.000
B4	B5	H9	134.648	B4	B5	H12	48.315
B4	B5	H13	109.204	B4	H12	B5	83.371
B5	B1	B6	63.631	B5	B4	H8	134.648
B5	B4	H11	109.204	B5	B4	H12	48.315
B5	B6	H10	134.648	B5	B6	H13	48.315
B5	B6	H14	109.204	B5	H13	B6	83.371
B6	B3	H7	134.648	B6	B3	H11	109.204
B6	B3	H14	48.315	B6	B5	H9	134.648
B6	B5	H12	109.204	B6	B5	H13	48.315
H7	B3	H11	108.090	H7	B3	H14	108.090
H8	B4	H11	108.090	H8	B4	H12	108.090
H9	B5	H12	108.090	H9	B5	H13	108.090
H10	B6	H13	108.090	H10	B6	H14	108.090

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.457
2	H	0.609
3	B	-1.625
4	B	-1.625
5	B	-1.625
6	B	-1.625
7	H	0.843
8	H	0.843
9	H	0.843
10	H	0.843
11	H	0.744
12	H	0.744
13	H	0.744
14	H	0.744

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	-2.257	2.257
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.344	0.000	0.000
y	0.000	-36.344	0.000
z	0.000	0.000	-36.320

Traceless
	x	y	z
x	-0.012	0.000	0.000
y	0.000	-0.012	0.000
z	0.000	0.000	0.024

Polar
3z²-r²	0.048
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	10.859	0.000	0.000
y	0.000	10.859	0.000
z	0.000	0.000	9.450

<r²> (average value of r²) Å²

<r²>	100.167
(<r²>)^1/2	10.008

All results from a given calculation for B₅H₉ (pentaborane9)

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

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)