CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVQZ

	hartrees
Energy at 0K	-129.676028
Energy at 298.15K	-129.686625
HF Energy	-129.676028
Nuclear repulsion energy	136.289310

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2713	2713	33.55
2	A₁	2700	2700	12.85
3	A₁	2032	2032	13.82
4	A₁	1172	1172	3.21
5	A₁	1026	1026	0.18
6	A₁	826	826	2.08
7	A₁	727	727	0.43
8	A₂	1504	1504	0.00
9	A₂	868	868	0.00
10	B₁	1991	1991	0.00
11	B₁	1029	1029	0.00
12	B₁	783	783	0.00
13	B₁	614	614	0.00
14	B₂	2689	2689	0.00
15	B₂	1725	1725	0.00
16	B₂	823	823	0.00
17	B₂	742	742	0.00
18	B₂	501	501	0.00
19	E	2697	2697	110.42
19	E	2697	2697	110.42
20	E	1992	1992	21.62
20	E	1992	1992	21.62
21	E	1588	1588	80.38
21	E	1588	1588	80.38
22	E	1088	1088	2.09
22	E	1088	1088	2.09
23	E	959	959	3.84
23	E	959	959	3.84
24	E	919	919	30.87
24	E	919	919	30.87
25	E	821	821	0.15
25	E	821	821	0.15
26	E	654	654	13.33
26	E	654	654	13.33
27	E	601	601	1.81
27	E	601	601	1.81

Unscaled Zero Point Vibrational Energy (zpe) 23550.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23550.1 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/cc-pVQZ

A	B	C
0.23653	0.23653	0.16585

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

Geometric Data calculated at wB97X-D/cc-pVQZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.979
H2	0.000	0.000	2.160
B3	0.000	1.264	-0.144
B4	1.264	0.000	-0.144
B5	0.000	-1.264	-0.144
B6	-1.264	0.000	-0.144
H7	0.000	2.438	-0.004
H8	2.438	0.000	-0.004
H9	0.000	-2.438	-0.004
H10	-2.438	0.000	-0.004
H11	0.954	0.954	-1.041
H12	0.954	-0.954	-1.041
H13	-0.954	-0.954	-1.041
H14	-0.954	0.954	-1.041

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1802	1.6909	1.6909	1.6909	1.6909	2.6287	2.6287	2.6287	2.6287	2.4293	2.4293	2.4293	2.4293
H2	1.1802		2.6275	2.6275	2.6275	2.6275	3.2594	3.2594	3.2594	3.2594	3.4732	3.4732	3.4732	3.4732
B3	1.6909	2.6275		1.7874	2.5278	1.7874	1.1823	2.7496	3.7044	2.7496	1.3456	2.5758	2.5758	1.3456
B4	1.6909	2.6275	1.7874		1.7874	2.5278	2.7496	1.1823	2.7496	3.7044	1.3456	1.3456	2.5758	2.5758
B5	1.6909	2.6275	2.5278	1.7874		1.7874	3.7044	2.7496	1.1823	2.7496	2.5758	1.3456	1.3456	2.5758
B6	1.6909	2.6275	1.7874	2.5278	1.7874		2.7496	3.7044	2.7496	1.1823	2.5758	2.5758	1.3456	1.3456
H7	2.6287	3.2594	1.1823	2.7496	3.7044	2.7496		3.4477	4.8757	3.4477	2.0461	3.6732	3.6732	2.0461
H8	2.6287	3.2594	2.7496	1.1823	2.7496	3.7044	3.4477		3.4477	4.8757	2.0461	2.0461	3.6732	3.6732
H9	2.6287	3.2594	3.7044	2.7496	1.1823	2.7496	4.8757	3.4477		3.4477	3.6732	2.0461	2.0461	3.6732
H10	2.6287	3.2594	2.7496	3.7044	2.7496	1.1823	3.4477	4.8757	3.4477		3.6732	3.6732	2.0461	2.0461
H11	2.4293	3.4732	1.3456	1.3456	2.5758	2.5758	2.0461	2.0461	3.6732	3.6732		1.9086	2.6992	1.9086
H12	2.4293	3.4732	2.5758	1.3456	1.3456	2.5758	3.6732	2.0461	2.0461	3.6732	1.9086		1.9086	2.6992
H13	2.4293	3.4732	2.5758	2.5758	1.3456	1.3456	3.6732	3.6732	2.0461	2.0461	2.6992	1.9086		1.9086
H14	2.4293	3.4732	1.3456	2.5758	2.5758	1.3456	2.0461	3.6732	3.6732	2.0461	1.9086	2.6992	1.9086

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.094	B1	B3	B6	58.094
B1	B3	H7	131.563	B1	B3	H11	105.708
B1	B3	H14	105.708	B1	B4	B3	58.094
B1	B4	B5	58.094	B1	B4	H11	105.708
B1	B4	H12	105.708	B1	B5	B6	58.094
B1	B5	H9	131.563	B1	B5	H12	105.708
B1	B5	H13	105.708	B1	B6	H10	131.563
B1	B6	H13	105.708	B1	B6	H14	105.708
B2	B1	B3	131.630	B2	B1	B4	131.630
B2	B1	B5	131.630	B2	B1	B6	131.630
B3	B1	B4	63.812	B3	B1	B5	96.739
B3	B1	B6	63.812	B3	B4	B5	90.000
B3	B4	H8	134.598	B3	B4	H11	48.380
B3	B4	H12	109.804	B3	B6	B5	90.000
B3	B6	H10	134.598	B3	B6	H13	109.804
B3	B6	H14	48.380	B3	H11	B4	83.239
B3	H14	B6	83.239	B4	B1	B5	63.812
B4	B1	B6	96.739	B4	B3	B6	90.000
B4	B3	H7	134.598	B4	B3	H11	48.380
B4	B3	H14	109.804	B4	B5	B6	90.000
B4	B5	H9	134.598	B4	B5	H12	48.380
B4	B5	H13	109.804	B4	H12	B5	83.239
B5	B1	B6	63.812	B5	B4	H8	134.598
B5	B4	H11	109.804	B5	B4	H12	48.380
B5	B6	H10	134.598	B5	B6	H13	48.380
B5	B6	H14	109.804	B5	H13	B6	83.239
B6	B3	H7	134.598	B6	B3	H11	109.804
B6	B3	H14	48.380	B6	B5	H9	134.598
B6	B5	H12	109.804	B6	B5	H13	48.380
H7	B3	H11	107.904	H7	B3	H14	107.904
H8	B4	H11	107.904	H8	B4	H12	107.904
H9	B5	H12	107.904	H9	B5	H13	107.904
H10	B6	H13	107.904	H10	B6	H14	107.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	B	0.096
2	H	-0.140
3	B	0.265
4	B	0.265
5	B	0.265
6	B	0.265
7	H	-0.182
8	H	-0.182
9	H	-0.182
10	H	-0.182
11	H	-0.072
12	H	-0.072
13	H	-0.072
14	H	-0.072

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	-2.330	2.330
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.145	0.000	0.000
y	0.000	-36.145	0.000
z	0.000	0.000	-36.045

Traceless
	x	y	z
x	-0.050	0.000	0.000
y	0.000	-0.050	0.000
z	0.000	0.000	0.100

Polar
3z²-r²	0.200
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	10.624	0.000	0.000
y	0.000	10.624	0.000
z	0.000	0.000	9.141

<r²> (average value of r²) Å²

<r²>	99.766
(<r²>)^1/2	9.988

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: wB97X-D/cc-pVQZ

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/cc-pVQZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)