CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-127.821964
Energy at 298.15K	-127.832598
HF Energy	-127.821964
Nuclear repulsion energy	134.869081

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2884	2603	16.22
2	A₁	2861	2582	51.86
3	A₁	2008	1813	52.12
4	A₁	1308	1180	17.53
5	A₁	1081	976	0.72
6	A₁	829	748	6.54
7	A₁	762	688	0.80
8	A₂	1444	1304	0.00
9	A₂	780	704	0.00
10	B₁	1930	1742	0.00
11	B₁	1148	1036	0.00
12	B₁	760	686	0.00
13	B₁	666	601	0.00
14	B₂	2860	2582	0.00
15	B₂	1792	1618	0.00
16	B₂	873	788	0.00
17	B₂	750	677	0.00
18	B₂	461	416	0.00
19	E	2869	2590	117.17
19	E	2869	2590	117.17
20	E	1951	1761	51.49
20	E	1951	1761	51.49
21	E	1628	1469	181.75
21	E	1628	1469	181.75
22	E	1204	1087	32.49
22	E	1204	1087	32.49
23	E	1021	921	4.43
23	E	1021	921	4.43
24	E	980	885	58.12
24	E	980	885	58.12
25	E	829	749	1.00
25	E	829	749	1.00
26	E	673	607	67.50
26	E	673	607	67.50
27	E	561	506	1.56
27	E	561	506	1.56

Unscaled Zero Point Vibrational Energy (zpe) 24312.7 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 21944.7 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/3-21G*

A	B	C
0.23132	0.23132	0.16014

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

Geometric Data calculated at HF/3-21G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.974
H2	0.000	0.000	2.149
B3	0.000	1.292	-0.144
B4	1.292	0.000	-0.144
B5	0.000	-1.292	-0.144
B6	-1.292	0.000	-0.144
H7	0.000	2.458	-0.000
H8	2.458	0.000	-0.000
H9	0.000	-2.458	-0.000
H10	-2.458	0.000	-0.000
H11	0.956	0.956	-1.034
H12	0.956	-0.956	-1.034
H13	-0.956	-0.956	-1.034
H14	-0.956	0.956	-1.034

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1753	1.7090	1.7090	1.7090	1.7090	2.6436	2.6436	2.6436	2.6436	2.4209	2.4209	2.4209	2.4209
H2	1.1753		2.6326	2.6326	2.6326	2.6326	3.2649	3.2649	3.2649	3.2649	3.4586	3.4586	3.4586	3.4586
B3	1.7090	2.6326		1.8277	2.5848	1.8277	1.1740	2.7804	3.7527	2.7804	1.3488	2.6002	2.6002	1.3488
B4	1.7090	2.6326	1.8277		1.8277	2.5848	2.7804	1.1740	2.7804	3.7527	1.3488	1.3488	2.6002	2.6002
B5	1.7090	2.6326	2.5848	1.8277		1.8277	3.7527	2.7804	1.1740	2.7804	2.6002	1.3488	1.3488	2.6002
B6	1.7090	2.6326	1.8277	2.5848	1.8277		2.7804	3.7527	2.7804	1.1740	2.6002	2.6002	1.3488	1.3488
H7	2.6436	3.2649	1.1740	2.7804	3.7527	2.7804		3.4754	4.9150	3.4754	2.0585	3.6925	3.6925	2.0585
H8	2.6436	3.2649	2.7804	1.1740	2.7804	3.7527	3.4754		3.4754	4.9150	2.0585	2.0585	3.6925	3.6925
H9	2.6436	3.2649	3.7527	2.7804	1.1740	2.7804	4.9150	3.4754		3.4754	3.6925	2.0585	2.0585	3.6925
H10	2.6436	3.2649	2.7804	3.7527	2.7804	1.1740	3.4754	4.9150	3.4754		3.6925	3.6925	2.0585	2.0585
H11	2.4209	3.4586	1.3488	1.3488	2.6002	2.6002	2.0585	2.0585	3.6925	3.6925		1.9120	2.7039	1.9120
H12	2.4209	3.4586	2.6002	1.3488	1.3488	2.6002	3.6925	2.0585	2.0585	3.6925	1.9120		1.9120	2.7039
H13	2.4209	3.4586	2.6002	2.6002	1.3488	1.3488	3.6925	3.6925	2.0585	2.0585	2.7039	1.9120		1.9120
H14	2.4209	3.4586	1.3488	2.6002	2.6002	1.3488	2.0585	3.6925	3.6925	2.0585	1.9120	2.7039	1.9120

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.674	B1	B3	B6	57.674
B1	B3	H7	132.091	B1	B3	H11	104.071
B1	B3	H14	104.071	B1	B4	B3	57.674
B1	B4	B5	57.674	B1	B4	H11	104.071
B1	B4	H12	104.071	B1	B5	B6	57.674
B1	B5	H9	132.091	B1	B5	H12	104.071
B1	B5	H13	104.071	B1	B6	H10	132.091
B1	B6	H13	104.071	B1	B6	H14	104.071
B2	B1	B3	130.867	B2	B1	B4	130.867
B2	B1	B5	130.867	B2	B1	B6	130.867
B3	B1	B4	64.652	B3	B1	B5	98.267
B3	B1	B6	64.652	B3	B4	B5	90.000
B3	B4	H8	134.569	B3	B4	H11	47.347
B3	B4	H12	108.955	B3	B6	B5	90.000
B3	B6	H10	134.569	B3	B6	H13	108.955
B3	B6	H14	47.347	B3	H11	B4	85.307
B3	H14	B6	85.307	B4	B1	B5	64.652
B4	B1	B6	98.267	B4	B3	B6	90.000
B4	B3	H7	134.569	B4	B3	H11	47.347
B4	B3	H14	108.955	B4	B5	B6	90.000
B4	B5	H9	134.569	B4	B5	H12	47.347
B4	B5	H13	108.955	B4	H12	B5	85.307
B5	B1	B6	64.652	B5	B4	H8	134.569
B5	B4	H11	108.955	B5	B4	H12	47.347
B5	B6	H10	134.569	B5	B6	H13	47.347
B5	B6	H14	108.955	B5	H13	B6	85.307
B6	B3	H7	134.569	B6	B3	H11	108.955
B6	B3	H14	47.347	B6	B5	H9	134.569
B6	B5	H12	108.955	B6	B5	H13	47.347
H7	B3	H11	109.174	H7	B3	H14	109.174
H8	B4	H11	109.174	H8	B4	H12	109.174
H9	B5	H12	109.174	H9	B5	H13	109.174
H10	B6	H13	109.174	H10	B6	H14	109.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	B	-0.149
2	H	0.018
3	B	-0.073
4	B	-0.073
5	B	-0.073
6	B	-0.073
7	H	0.037
8	H	0.037
9	H	0.037
10	H	0.037
11	H	0.069
12	H	0.069
13	H	0.069
14	H	0.069

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	-2.185	2.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.850	0.000	0.000
y	0.000	-37.850	0.000
z	0.000	0.000	-39.180

Traceless
	x	y	z
x	0.665	0.000	0.000
y	0.000	0.665	0.000
z	0.000	0.000	-1.329

Polar
3z²-r²	-2.658
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	9.456	0.000	0.000
y	0.000	9.456	0.000
z	0.000	0.000	7.724

<r²> (average value of r²) Å²

<r²>	102.849
(<r²>)^1/2	10.141

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: HF/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)