CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-129.639415
Energy at 298.15K	-129.649916
HF Energy	-129.639415
Nuclear repulsion energy	135.605176

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2724	2611	32.35
2	A₁	2708	2595	11.18
3	A₁	2018	1934	15.39
4	A₁	1144	1096	3.11
5	A₁	1003	961	0.18
6	A₁	815	781	1.79
7	A₁	711	681	0.40
8	A₂	1481	1419	0.00
9	A₂	855	820	0.00
10	B₁	1977	1894	0.00
11	B₁	1016	973	0.00
12	B₁	778	745	0.00
13	B₁	623	597	0.00
14	B₂	2692	2579	0.00
15	B₂	1700	1629	0.00
16	B₂	801	768	0.00
17	B₂	724	694	0.00
18	B₂	485	465	0.00
19	E	2704	2591	105.48
19	E	2704	2591	105.48
20	E	1975	1893	20.72
20	E	1975	1893	20.72
21	E	1568	1502	75.34
21	E	1568	1502	75.34
22	E	1058	1014	1.73
22	E	1058	1014	1.73
23	E	946	906	9.22
23	E	946	906	9.22
24	E	905	867	21.73
24	E	905	867	21.73
25	E	803	770	0.06
25	E	803	770	0.06
26	E	640	613	12.47
26	E	640	613	12.47
27	E	589	564	2.63
27	E	589	564	2.63

Unscaled Zero Point Vibrational Energy (zpe) 23313.8 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 22341.6 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.23412	0.23412	0.16431

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.986
H2	0.000	0.000	2.173
B3	0.000	1.270	-0.143
B4	1.270	0.000	-0.143
B5	0.000	-1.270	-0.143
B6	-1.270	0.000	-0.143
H7	0.000	2.452	-0.009
H8	2.452	0.000	-0.009
H9	0.000	-2.452	-0.009
H10	-2.452	0.000	-0.009
H11	0.954	0.954	-1.049
H12	0.954	-0.954	-1.049
H13	-0.954	-0.954	-1.049
H14	-0.954	0.954	-1.049

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1873	1.6992	1.6992	1.6992	1.6992	2.6466	2.6466	2.6466	2.6466	2.4415	2.4415	2.4415	2.4415
H2	1.1873		2.6416	2.6416	2.6416	2.6416	3.2828	3.2828	3.2828	3.2828	3.4932	3.4932	3.4932	3.4932
B3	1.6992	2.6416		1.7959	2.5397	1.7959	1.1901	2.7650	3.7247	2.7650	1.3529	2.5839	2.5839	1.3529
B4	1.6992	2.6416	1.7959		1.7959	2.5397	2.7650	1.1901	2.7650	3.7247	1.3529	1.3529	2.5839	2.5839
B5	1.6992	2.6416	2.5397	1.7959		1.7959	3.7247	2.7650	1.1901	2.7650	2.5839	1.3529	1.3529	2.5839
B6	1.6992	2.6416	1.7959	2.5397	1.7959		2.7650	3.7247	2.7650	1.1901	2.5839	2.5839	1.3529	1.3529
H7	2.6466	3.2828	1.1901	2.7650	3.7247	2.7650		3.4683	4.9049	3.4683	2.0584	3.6872	3.6872	2.0584
H8	2.6466	3.2828	2.7650	1.1901	2.7650	3.7247	3.4683		3.4683	4.9049	2.0584	2.0584	3.6872	3.6872
H9	2.6466	3.2828	3.7247	2.7650	1.1901	2.7650	4.9049	3.4683		3.4683	3.6872	2.0584	2.0584	3.6872
H10	2.6466	3.2828	2.7650	3.7247	2.7650	1.1901	3.4683	4.9049	3.4683		3.6872	3.6872	2.0584	2.0584
H11	2.4415	3.4932	1.3529	1.3529	2.5839	2.5839	2.0584	2.0584	3.6872	3.6872		1.9080	2.6983	1.9080
H12	2.4415	3.4932	2.5839	1.3529	1.3529	2.5839	3.6872	2.0584	2.0584	3.6872	1.9080		1.9080	2.6983
H13	2.4415	3.4932	2.5839	2.5839	1.3529	1.3529	3.6872	3.6872	2.0584	2.0584	2.6983	1.9080		1.9080
H14	2.4415	3.4932	1.3529	2.5839	2.5839	1.3529	2.0584	3.6872	3.6872	2.0584	1.9080	2.6983	1.9080

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.100	B1	B3	B6	58.100
B1	B3	H7	131.893	B1	B3	H11	105.688
B1	B3	H14	105.688	B1	B4	B3	58.100
B1	B4	B5	58.100	B1	B4	H11	105.688
B1	B4	H12	105.688	B1	B5	B6	58.100
B1	B5	H9	131.893	B1	B5	H12	105.688
B1	B5	H13	105.688	B1	B6	H10	131.893
B1	B6	H13	105.688	B1	B6	H14	105.688
B2	B1	B3	131.641	B2	B1	B4	131.641
B2	B1	B5	131.641	B2	B1	B6	131.641
B3	B1	B4	63.800	B3	B1	B5	96.718
B3	B1	B6	63.800	B3	B4	B5	90.000
B3	B4	H8	134.637	B3	B4	H11	48.418
B3	B4	H12	109.482	B3	B6	B5	90.000
B3	B6	H10	134.637	B3	B6	H13	109.482
B3	B6	H14	48.418	B3	H11	B4	83.164
B3	H14	B6	83.164	B4	B1	B5	63.800
B4	B1	B6	96.718	B4	B3	B6	90.000
B4	B3	H7	134.637	B4	B3	H11	48.418
B4	B3	H14	109.482	B4	B5	B6	90.000
B4	B5	H9	134.637	B4	B5	H12	48.418
B4	B5	H13	109.482	B4	H12	B5	83.164
B5	B1	B6	63.800	B5	B4	H8	134.637
B5	B4	H11	109.482	B5	B4	H12	48.418
B5	B6	H10	134.637	B5	B6	H13	48.418
B5	B6	H14	109.482	B5	H13	B6	83.164
B6	B3	H7	134.637	B6	B3	H11	109.482
B6	B3	H14	48.418	B6	B5	H9	134.637
B6	B5	H12	109.482	B6	B5	H13	48.418
H7	B3	H11	107.902	H7	B3	H14	107.902
H8	B4	H11	107.902	H8	B4	H12	107.902
H9	B5	H12	107.902	H9	B5	H13	107.902
H10	B6	H13	107.902	H10	B6	H14	107.902

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	B	-0.340
2	H	0.542
3	B	-1.553
4	B	-1.553
5	B	-1.553
6	B	-1.553
7	H	0.806
8	H	0.806
9	H	0.806
10	H	0.806
11	H	0.696
12	H	0.696
13	H	0.696
14	H	0.696

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	-2.265	2.265
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.219	0.000	0.000
y	0.000	-36.219	0.000
z	0.000	0.000	-36.124

Traceless
	x	y	z
x	-0.048	0.000	0.000
y	0.000	-0.048	0.000
z	0.000	0.000	0.095

Polar
3z²-r²	0.190
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	10.845	0.000	0.000
y	0.000	10.845	0.000
z	0.000	0.000	9.344

<r²> (average value of r²) Å²

<r²>	100.587
(<r²>)^1/2	10.029

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: mPW1PW91/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: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)