CCCBDB calculation results Page

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

Energy calculated at wB97X-D/CEP-31G

	hartrees
Energy at 0K	-19.312036
Energy at 298.15K	-19.322307
HF Energy	-19.312036
Nuclear repulsion energy	65.883355

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 wB97X-D/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2778	2778	21.87
2	A₁	2753	2753	50.76
3	A₁	1934	1934	53.68
4	A₁	1170	1170	12.21
5	A₁	1028	1028	0.17
6	A₁	801	801	1.58
7	A₁	715	715	6.65
8	A₂	1372	1372	0.00
9	A₂	777	777	0.00
10	B₁	1905	1905	0.00
11	B₁	1036	1036	0.00
12	B₁	754	754	0.00
13	B₁	627	627	0.00
14	B₂	2754	2754	0.00
15	B₂	1637	1637	0.00
16	B₂	784	784	0.00
17	B₂	699	699	0.00
18	B₂	449	449	0.00
19	E	2762	2762	116.21
19	E	2762	2762	116.21
20	E	1901	1901	51.23
20	E	1901	1901	51.23
21	E	1502	1502	139.93
21	E	1502	1502	139.93
22	E	1072	1072	3.62
22	E	1072	1072	3.62
23	E	959	959	2.86
23	E	959	959	2.86
24	E	913	913	38.49
24	E	913	913	38.49
25	E	801	801	2.82
25	E	801	801	2.82
26	E	618	618	31.23
26	E	618	618	31.23
27	E	533	533	12.69
27	E	533	533	12.69

Unscaled Zero Point Vibrational Energy (zpe) 23046.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23046.5 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 wB97X-D/CEP-31G

A	B	C
0.22547	0.22547	0.15703

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.997
H2	0.000	0.000	2.180
B3	0.000	1.303	-0.148
B4	1.303	0.000	-0.148
B5	0.000	-1.303	-0.148
B6	-1.303	0.000	-0.148
H7	0.000	2.478	0.004
H8	2.478	0.000	0.004
H9	0.000	-2.478	0.004
H10	-2.478	0.000	0.004
H11	0.988	0.988	-1.056
H12	0.988	-0.988	-1.056
H13	-0.988	-0.988	-1.056
H14	-0.988	0.988	-1.056

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1829	1.7340	1.7340	1.7340	1.7340	2.6691	2.6691	2.6691	2.6691	2.4828	2.4828	2.4828	2.4828
H2	1.1829		2.6672	2.6672	2.6672	2.6672	3.2971	3.2971	3.2971	3.2971	3.5241	3.5241	3.5241	3.5241
B3	1.7340	2.6672		1.8424	2.6055	1.8424	1.1848	2.8035	3.7835	2.8035	1.3782	2.6547	2.6547	1.3782
B4	1.7340	2.6672	1.8424		1.8424	2.6055	2.8035	1.1848	2.8035	3.7835	1.3782	1.3782	2.6547	2.6547
B5	1.7340	2.6672	2.6055	1.8424		1.8424	3.7835	2.8035	1.1848	2.8035	2.6547	1.3782	1.3782	2.6547
B6	1.7340	2.6672	1.8424	2.6055	1.8424		2.8035	3.7835	2.8035	1.1848	2.6547	2.6547	1.3782	1.3782
H7	2.6691	3.2971	1.1848	2.8035	3.7835	2.8035		3.5040	4.9555	3.5040	2.0783	3.7563	3.7563	2.0783
H8	2.6691	3.2971	2.8035	1.1848	2.8035	3.7835	3.5040		3.5040	4.9555	2.0783	2.0783	3.7563	3.7563
H9	2.6691	3.2971	3.7835	2.8035	1.1848	2.8035	4.9555	3.5040		3.5040	3.7563	2.0783	2.0783	3.7563
H10	2.6691	3.2971	2.8035	3.7835	2.8035	1.1848	3.5040	4.9555	3.5040		3.7563	3.7563	2.0783	2.0783
H11	2.4828	3.5241	1.3782	1.3782	2.6547	2.6547	2.0783	2.0783	3.7563	3.7563		1.9757	2.7941	1.9757
H12	2.4828	3.5241	2.6547	1.3782	1.3782	2.6547	3.7563	2.0783	2.0783	3.7563	1.9757		1.9757	2.7941
H13	2.4828	3.5241	2.6547	2.6547	1.3782	1.3782	3.7563	3.7563	2.0783	2.0783	2.7941	1.9757		1.9757
H14	2.4828	3.5241	1.3782	2.6547	2.6547	1.3782	2.0783	3.7563	3.7563	2.0783	1.9757	2.7941	1.9757

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.911	B1	B3	B6	57.911
B1	B3	H7	131.328	B1	B3	H11	105.258
B1	B3	H14	105.258	B1	B4	B3	57.911
B1	B4	B5	57.911	B1	B4	H11	105.258
B1	B4	H12	105.258	B1	B5	B6	57.911
B1	B5	H9	131.328	B1	B5	H12	105.258
B1	B5	H13	105.258	B1	B6	H10	131.328
B1	B6	H13	105.258	B1	B6	H14	105.258
B2	B1	B3	131.299	B2	B1	B4	131.299
B2	B1	B5	131.299	B2	B1	B6	131.299
B3	B1	B4	64.178	B3	B1	B5	97.403
B3	B1	B6	64.178	B3	B4	B5	90.000
B3	B4	H8	134.528	B3	B4	H11	48.058
B3	B4	H12	110.197	B3	B6	B5	90.000
B3	B6	H10	134.528	B3	B6	H13	110.197
B3	B6	H14	48.058	B3	H11	B4	83.884
B3	H14	B6	83.884	B4	B1	B5	64.178
B4	B1	B6	97.403	B4	B3	B6	90.000
B4	B3	H7	134.528	B4	B3	H11	48.058
B4	B3	H14	110.197	B4	B5	B6	90.000
B4	B5	H9	134.528	B4	B5	H12	48.058
B4	B5	H13	110.197	B4	H12	B5	83.884
B5	B1	B6	64.178	B5	B4	H8	134.528
B5	B4	H11	110.197	B5	B4	H12	48.058
B5	B6	H10	134.528	B5	B6	H13	48.058
B5	B6	H14	110.197	B5	H13	B6	83.884
B6	B3	H7	134.528	B6	B3	H11	110.197
B6	B3	H14	48.058	B6	B5	H9	134.528
B6	B5	H12	110.197	B6	B5	H13	48.058
H7	B3	H11	108.129	H7	B3	H14	108.129
H8	B4	H11	108.129	H8	B4	H12	108.129
H9	B5	H12	108.129	H9	B5	H13	108.129
H10	B6	H13	108.129	H10	B6	H14	108.129

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	B	0.423
2	H	0.154
3	B	-0.405
4	B	-0.405
5	B	-0.405
6	B	-0.405
7	H	0.172
8	H	0.172
9	H	0.172
10	H	0.172
11	H	0.089
12	H	0.089
13	H	0.089
14	H	0.089

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	-2.731	2.731
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.000	0.000	0.000
y	0.000	-36.000	0.000
z	0.000	0.000	-36.141

Traceless
	x	y	z
x	0.071	0.000	0.000
y	0.000	0.071	0.000
z	0.000	0.000	-0.141

Polar
3z²-r²	-0.283
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	9.895	0.000	0.000
y	0.000	9.895	0.000
z	0.000	0.000	7.898

<r²> (average value of r²) Å²

<r²>	87.695
(<r²>)^1/2	9.365

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: wB97X-D/CEP-31G

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: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)