CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-18.514510
Energy at 298.15K	-18.524833
HF Energy	-18.514510
Nuclear repulsion energy	65.809541

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2861	2579	23.93
2	A₁	2818	2540	91.77
3	A₁	1980	1785	122.04
4	A₁	1260	1135	18.73
5	A₁	1067	961	0.04
6	A₁	832	750	3.50
7	A₁	734	661	5.70
8	A₂	1372	1236	0.00
9	A₂	665	599	0.00
10	B₁	1938	1747	0.00
11	B₁	1120	1010	0.00
12	B₁	755	681	0.00
13	B₁	657	593	0.00
14	B₂	2835	2555	0.00
15	B₂	1712	1543	0.00
16	B₂	826	745	0.00
17	B₂	708	638	0.00
18	B₂	420	379	0.00
19	E	2844	2564	181.31
19	E	2844	2564	181.31
20	E	1939	1748	100.03
20	E	1939	1748	100.03
21	E	1558	1404	244.73
21	E	1558	1404	244.73
22	E	1155	1041	31.96
22	E	1155	1041	31.96
23	E	1002	903	12.73
23	E	1002	903	12.73
24	E	946	853	54.18
24	E	946	853	54.18
25	E	813	732	5.37
25	E	813	732	5.37
26	E	630	567	84.08
26	E	630	567	84.08
27	E	511	461	21.34
27	E	511	461	21.34

Unscaled Zero Point Vibrational Energy (zpe) 23675.9 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 21341.4 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 HF/CEP-31G

A	B	C
0.22444	0.22444	0.15483

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.985
H2	0.000	0.000	2.164
B3	0.000	1.315	-0.146
B4	1.315	0.000	-0.146
B5	0.000	-1.315	-0.146
B6	-1.315	0.000	-0.146
H7	0.000	2.483	0.004
H8	2.483	0.000	0.004
H9	0.000	-2.483	0.004
H10	-2.483	0.000	0.004
H11	0.985	0.985	-1.045
H12	0.985	-0.985	-1.045
H13	-0.985	-0.985	-1.045
H14	-0.985	0.985	-1.045

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1791	1.7352	1.7352	1.7352	1.7352	2.6701	2.6701	2.6701	2.6701	2.4629	2.4629	2.4629	2.4629
H2	1.1791		2.6589	2.6589	2.6589	2.6589	3.2915	3.2915	3.2915	3.2915	3.4993	3.4993	3.4993	3.4993
B3	1.7352	2.6589		1.8602	2.6307	1.8602	1.1775	2.8141	3.8015	2.8141	1.3741	2.6594	2.6594	1.3741
B4	1.7352	2.6589	1.8602		1.8602	2.6307	2.8141	1.1775	2.8141	3.8015	1.3741	1.3741	2.6594	2.6594
B5	1.7352	2.6589	2.6307	1.8602		1.8602	3.8015	2.8141	1.1775	2.8141	2.6594	1.3741	1.3741	2.6594
B6	1.7352	2.6589	1.8602	2.6307	1.8602		2.8141	3.8015	2.8141	1.1775	2.6594	2.6594	1.3741	1.3741
H7	2.6701	3.2915	1.1775	2.8141	3.8015	2.8141		3.5118	4.9664	3.5118	2.0775	3.7553	3.7553	2.0775
H8	2.6701	3.2915	2.8141	1.1775	2.8141	3.8015	3.5118		3.5118	4.9664	2.0775	2.0775	3.7553	3.7553
H9	2.6701	3.2915	3.8015	2.8141	1.1775	2.8141	4.9664	3.5118		3.5118	3.7553	2.0775	2.0775	3.7553
H10	2.6701	3.2915	2.8141	3.8015	2.8141	1.1775	3.5118	4.9664	3.5118		3.7553	3.7553	2.0775	2.0775
H11	2.4629	3.4993	1.3741	1.3741	2.6594	2.6594	2.0775	2.0775	3.7553	3.7553		1.9706	2.7868	1.9706
H12	2.4629	3.4993	2.6594	1.3741	1.3741	2.6594	3.7553	2.0775	2.0775	3.7553	1.9706		1.9706	2.7868
H13	2.4629	3.4993	2.6594	2.6594	1.3741	1.3741	3.7553	3.7553	2.0775	2.0775	2.7868	1.9706		1.9706
H14	2.4629	3.4993	1.3741	2.6594	2.6594	1.3741	2.0775	3.7553	3.7553	2.0775	1.9706	2.7868	1.9706

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.587	B1	B3	B6	57.587
B1	B3	H7	131.959	B1	B3	H11	104.162
B1	B3	H14	104.162	B1	B4	B3	57.587
B1	B4	B5	57.587	B1	B4	H11	104.162
B1	B4	H12	104.162	B1	B5	B6	57.587
B1	B5	H9	131.959	B1	B5	H12	104.162
B1	B5	H13	104.162	B1	B6	H10	131.959
B1	B6	H13	104.162	B1	B6	H14	104.162
B2	B1	B3	130.707	B2	B1	B4	130.707
B2	B1	B5	130.707	B2	B1	B6	130.707
B3	B1	B4	64.827	B3	B1	B5	98.585
B3	B1	B6	64.827	B3	B4	B5	90.000
B3	B4	H8	134.533	B3	B4	H11	47.400
B3	B4	H12	109.704	B3	B6	B5	90.000
B3	B6	H10	134.533	B3	B6	H13	109.704
B3	B6	H14	47.400	B3	H11	B4	85.200
B3	H14	B6	85.200	B4	B1	B5	64.827
B4	B1	B6	98.585	B4	B3	B6	90.000
B4	B3	H7	134.533	B4	B3	H11	47.400
B4	B3	H14	109.704	B4	B5	B6	90.000
B4	B5	H9	134.533	B4	B5	H12	47.400
B4	B5	H13	109.704	B4	H12	B5	85.200
B5	B1	B6	64.827	B5	B4	H8	134.533
B5	B4	H11	109.704	B5	B4	H12	47.400
B5	B6	H10	134.533	B5	B6	H13	47.400
B5	B6	H14	109.704	B5	H13	B6	85.200
B6	B3	H7	134.533	B6	B3	H11	109.704
B6	B3	H14	47.400	B6	B5	H9	134.533
B6	B5	H12	109.704	B6	B5	H13	47.400
H7	B3	H11	108.770	H7	B3	H14	108.770
H8	B4	H11	108.770	H8	B4	H12	108.770
H9	B5	H12	108.770	H9	B5	H13	108.770
H10	B6	H13	108.770	H10	B6	H14	108.770

Electronic energy levels

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

Number	Element	Mulliken
1	B	0.461
2	H	0.102
3	B	-0.270
4	B	-0.270
5	B	-0.270
6	B	-0.270
7	H	0.125
8	H	0.125
9	H	0.125
10	H	0.125
11	H	0.005
12	H	0.005
13	H	0.005
14	H	0.005

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	-2.584	2.584
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.826	0.000	0.000
y	0.000	-36.826	0.000
z	0.000	0.000	-37.640

Traceless
	x	y	z
x	0.407	0.000	0.000
y	0.000	0.407	0.000
z	0.000	0.000	-0.814

Polar
3z²-r²	-1.628
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	9.550	0.000	0.000
y	0.000	9.550	0.000
z	0.000	0.000	7.573

<r²> (average value of r²) Å²

<r²>	88.590
(<r²>)^1/2	9.412

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: HF/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: HF/CEP-31G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)