CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-129.426022
Energy at 298.15K	-129.436345
HF Energy	-129.426022
Nuclear repulsion energy	135.355853

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2684	2646	30.83
2	A₁	2672	2634	7.65
3	A₁	1992	1964	19.56
4	A₁	1145	1129	7.06
5	A₁	998	984	0.40
6	A₁	799	788	1.98
7	A₁	701	691	0.56
8	A₂	1432	1411	0.00
9	A₂	847	835	0.00
10	B₁	1953	1925	0.00
11	B₁	999	985	0.00
12	B₁	772	760	0.00
13	B₁	615	606	0.00
14	B₂	2661	2623	0.00
15	B₂	1663	1640	0.00
16	B₂	779	768	0.00
17	B₂	711	701	0.00
18	B₂	483	476	0.00
19	E	2670	2632	92.45
19	E	2670	2632	92.45
20	E	1953	1925	20.42
20	E	1953	1925	20.42
21	E	1534	1512	53.59
21	E	1534	1512	53.59
22	E	1060	1045	0.44
22	E	1060	1045	0.44
23	E	927	913	7.75
23	E	927	913	7.75
24	E	892	880	15.01
24	E	892	880	15.01
25	E	789	778	0.10
25	E	789	778	0.10
26	E	625	616	7.89
26	E	625	616	7.89
27	E	579	571	2.66
27	E	579	571	2.66

Unscaled Zero Point Vibrational Energy (zpe) 22982.1 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 22653.4 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 PBEPBE/6-31G*

A	B	C
0.23345	0.23345	0.16389

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.987
H2	0.000	0.000	2.181
B3	0.000	1.270	-0.144
B4	1.270	0.000	-0.144
B5	0.000	-1.270	-0.144
B6	-1.270	0.000	-0.144
H7	0.000	2.459	-0.011
H8	2.459	0.000	-0.011
H9	0.000	-2.459	-0.011
H10	-2.459	0.000	-0.011
H11	0.962	0.962	-1.051
H12	0.962	-0.962	-1.051
H13	-0.962	-0.962	-1.051
H14	-0.962	0.962	-1.051

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1940	1.7003	1.7003	1.7003	1.7003	2.6533	2.6533	2.6533	2.6533	2.4501	2.4501	2.4501	2.4501
H2	1.1940		2.6488	2.6488	2.6488	2.6488	3.2936	3.2936	3.2936	3.2936	3.5063	3.5063	3.5063	3.5063
B3	1.7003	2.6488		1.7960	2.5399	1.7960	1.1961	2.7705	3.7310	2.7705	1.3576	2.5944	2.5944	1.3576
B4	1.7003	2.6488	1.7960		1.7960	2.5399	2.7705	1.1961	2.7705	3.7310	1.3576	1.3576	2.5944	2.5944
B5	1.7003	2.6488	2.5399	1.7960		1.7960	3.7310	2.7705	1.1961	2.7705	2.5944	1.3576	1.3576	2.5944
B6	1.7003	2.6488	1.7960	2.5399	1.7960		2.7705	3.7310	2.7705	1.1961	2.5944	2.5944	1.3576	1.3576
H7	2.6533	3.2936	1.1961	2.7705	3.7310	2.7705		3.4771	4.9174	3.4771	2.0608	3.7026	3.7026	2.0608
H8	2.6533	3.2936	2.7705	1.1961	2.7705	3.7310	3.4771		3.4771	4.9174	2.0608	2.0608	3.7026	3.7026
H9	2.6533	3.2936	3.7310	2.7705	1.1961	2.7705	4.9174	3.4771		3.4771	3.7026	2.0608	2.0608	3.7026
H10	2.6533	3.2936	2.7705	3.7310	2.7705	1.1961	3.4771	4.9174	3.4771		3.7026	3.7026	2.0608	2.0608
H11	2.4501	3.5063	1.3576	1.3576	2.5944	2.5944	2.0608	2.0608	3.7026	3.7026		1.9243	2.7214	1.9243
H12	2.4501	3.5063	2.5944	1.3576	1.3576	2.5944	3.7026	2.0608	2.0608	3.7026	1.9243		1.9243	2.7214
H13	2.4501	3.5063	2.5944	2.5944	1.3576	1.3576	3.7026	3.7026	2.0608	2.0608	2.7214	1.9243		1.9243
H14	2.4501	3.5063	1.3576	2.5944	2.5944	1.3576	2.0608	3.7026	3.7026	2.0608	1.9243	2.7214	1.9243

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.119	B1	B3	B6	58.119
B1	B3	H7	131.941	B1	B3	H11	105.954
B1	B3	H14	105.954	B1	B4	B3	58.119
B1	B4	B5	58.119	B1	B4	H11	105.954
B1	B4	H12	105.954	B1	B5	B6	58.119
B1	B5	H9	131.941	B1	B5	H12	105.954
B1	B5	H13	105.954	B1	B6	H10	131.941
B1	B6	H13	105.954	B1	B6	H14	105.954
B2	B1	B3	131.676	B2	B1	B4	131.676
B2	B1	B5	131.676	B2	B1	B6	131.676
B3	B1	B4	63.761	B3	B1	B5	96.649
B3	B1	B6	63.761	B3	B4	B5	90.000
B3	B4	H8	134.646	B3	B4	H11	48.590
B3	B4	H12	109.926	B3	B6	B5	90.000
B3	B6	H10	134.646	B3	B6	H13	109.926
B3	B6	H14	48.590	B3	H11	B4	82.820
B3	H14	B6	82.820	B4	B1	B5	63.761
B4	B1	B6	96.649	B4	B3	B6	90.000
B4	B3	H7	134.646	B4	B3	H11	48.590
B4	B3	H14	109.926	B4	B5	B6	90.000
B4	B5	H9	134.646	B4	B5	H12	48.590
B4	B5	H13	109.926	B4	H12	B5	82.820
B5	B1	B6	63.761	B5	B4	H8	134.646
B5	B4	H11	109.926	B5	B4	H12	48.590
B5	B6	H10	134.646	B5	B6	H13	48.590
B5	B6	H14	109.926	B5	H13	B6	82.820
B6	B3	H7	134.646	B6	B3	H11	109.926
B6	B3	H14	48.590	B6	B5	H9	134.646
B6	B5	H12	109.926	B6	B5	H13	48.590
H7	B3	H11	107.433	H7	B3	H14	107.433
H8	B4	H11	107.433	H8	B4	H12	107.433
H9	B5	H12	107.433	H9	B5	H13	107.433
H10	B6	H13	107.433	H10	B6	H14	107.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	B	0.155
2	H	0.037
3	B	-0.238
4	B	-0.238
5	B	-0.238
6	B	-0.238
7	H	0.065
8	H	0.065
9	H	0.065
10	H	0.065
11	H	0.126
12	H	0.126
13	H	0.126
14	H	0.126

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	-2.252	2.252
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.570	0.000	0.000
y	0.000	-35.570	0.000
z	0.000	0.000	-35.307

Traceless
	x	y	z
x	-0.132	0.000	0.000
y	0.000	-0.132	0.000
z	0.000	0.000	0.264

Polar
3z²-r²	0.527
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	9.932	0.000	0.000
y	0.000	9.932	0.000
z	0.000	0.000	8.149

<r²> (average value of r²) Å²

<r²>	100.459
(<r²>)^1/2	10.023

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBEPBE/6-31G*

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: PBEPBE/6-31G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)