CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-128.609600
Energy at 298.15K	-128.620255
HF Energy	-128.609600
Nuclear repulsion energy	135.131890

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2799	2543	11.91
2	A₁	2766	2513	68.30
3	A₁	2051	1864	45.00
4	A₁	1261	1145	4.37
5	A₁	1070	972	1.10
6	A₁	847	769	3.34
7	A₁	745	677	0.72
8	A₂	1481	1345	0.00
9	A₂	840	763	0.00
10	B₁	1988	1806	0.00
11	B₁	1123	1020	0.00
12	B₁	765	695	0.00
13	B₁	639	581	0.00
14	B₂	2778	2524	0.00
15	B₂	1780	1617	0.00
16	B₂	863	784	0.00
17	B₂	728	662	0.00
18	B₂	479	435	0.00
19	E	2787	2532	161.51
19	E	2787	2532	161.51
20	E	1997	1814	55.13
20	E	1997	1814	55.13
21	E	1625	1476	171.51
21	E	1625	1476	171.51
22	E	1167	1060	18.31
22	E	1167	1060	18.31
23	E	1003	912	15.38
23	E	1003	912	15.38
24	E	964	876	46.17
24	E	964	876	46.17
25	E	814	739	0.58
25	E	814	739	0.58
26	E	662	601	41.77
26	E	662	601	41.77
27	E	575	522	2.35
27	E	575	522	2.35

Unscaled Zero Point Vibrational Energy (zpe) 24094.5 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 21889.8 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/6-311G**

A	B	C
0.23238	0.23238	0.16156

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

Geometric Data calculated at HF/6-311G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.978
H2	0.000	0.000	2.157
B3	0.000	1.284	-0.145
B4	1.284	0.000	-0.145
B5	0.000	-1.284	-0.145
B6	-1.284	0.000	-0.145
H7	0.000	2.453	-0.004
H8	2.453	0.000	-0.004
H9	0.000	-2.453	-0.004
H10	-2.453	0.000	-0.004
H11	0.962	0.962	-1.035
H12	0.962	-0.962	-1.035
H13	-0.962	-0.962	-1.035
H14	-0.962	0.962	-1.035

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1785	1.7056	1.7056	1.7056	1.7056	2.6425	2.6425	2.6425	2.6425	2.4305	2.4305	2.4305	2.4305
H2	1.1785		2.6351	2.6351	2.6351	2.6351	3.2689	3.2689	3.2689	3.2689	3.4702	3.4702	3.4702	3.4702
B3	1.7056	2.6351		1.8159	2.5681	1.8159	1.1778	2.7727	3.7401	2.7727	1.3504	2.6014	2.6014	1.3504
B4	1.7056	2.6351	1.8159		1.8159	2.5681	2.7727	1.1778	2.7727	3.7401	1.3504	1.3504	2.6014	2.6014
B5	1.7056	2.6351	2.5681	1.8159		1.8159	3.7401	2.7727	1.1778	2.7727	2.6014	1.3504	1.3504	2.6014
B6	1.7056	2.6351	1.8159	2.5681	1.8159		2.7727	3.7401	2.7727	1.1778	2.6014	2.6014	1.3504	1.3504
H7	2.6425	3.2689	1.1778	2.7727	3.7401	2.7727		3.4696	4.9068	3.4696	2.0528	3.6959	3.6959	2.0528
H8	2.6425	3.2689	2.7727	1.1778	2.7727	3.7401	3.4696		3.4696	4.9068	2.0528	2.0528	3.6959	3.6959
H9	2.6425	3.2689	3.7401	2.7727	1.1778	2.7727	4.9068	3.4696		3.4696	3.6959	2.0528	2.0528	3.6959
H10	2.6425	3.2689	2.7727	3.7401	2.7727	1.1778	3.4696	4.9068	3.4696		3.6959	3.6959	2.0528	2.0528
H11	2.4305	3.4702	1.3504	1.3504	2.6014	2.6014	2.0528	2.0528	3.6959	3.6959		1.9250	2.7223	1.9250
H12	2.4305	3.4702	2.6014	1.3504	1.3504	2.6014	3.6959	2.0528	2.0528	3.6959	1.9250		1.9250	2.7223
H13	2.4305	3.4702	2.6014	2.6014	1.3504	1.3504	3.6959	3.6959	2.0528	2.0528	2.7223	1.9250		1.9250
H14	2.4305	3.4702	1.3504	2.6014	2.6014	1.3504	2.0528	3.6959	3.6959	2.0528	1.9250	2.7223	1.9250

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.835	B1	B3	B6	57.835
B1	B3	H7	131.970	B1	B3	H11	104.772
B1	B3	H14	104.772	B1	B4	B3	57.835
B1	B4	B5	57.835	B1	B4	H11	104.772
B1	B4	H12	104.772	B1	B5	B6	57.835
B1	B5	H9	131.970	B1	B5	H12	104.772
B1	B5	H13	104.772	B1	B6	H10	131.970
B1	B6	H13	104.772	B1	B6	H14	104.772
B2	B1	B3	131.161	B2	B1	B4	131.161
B2	B1	B5	131.161	B2	B1	B6	131.161
B3	B1	B4	64.329	B3	B1	B5	97.678
B3	B1	B6	64.329	B3	B4	B5	90.000
B3	B4	H8	134.590	B3	B4	H11	47.751
B3	B4	H12	109.609	B3	B6	B5	90.000
B3	B6	H10	134.590	B3	B6	H13	109.609
B3	B6	H14	47.751	B3	H11	B4	84.498
B3	H14	B6	84.498	B4	B1	B5	64.329
B4	B1	B6	97.678	B4	B3	B6	90.000
B4	B3	H7	134.590	B4	B3	H11	47.751
B4	B3	H14	109.609	B4	B5	B6	90.000
B4	B5	H9	134.590	B4	B5	H12	47.751
B4	B5	H13	109.609	B4	H12	B5	84.498
B5	B1	B6	64.329	B5	B4	H8	134.590
B5	B4	H11	109.609	B5	B4	H12	47.751
B5	B6	H10	134.590	B5	B6	H13	47.751
B5	B6	H14	109.609	B5	H13	B6	84.498
B6	B3	H7	134.590	B6	B3	H11	109.609
B6	B3	H14	47.751	B6	B5	H9	134.590
B6	B5	H12	109.609	B6	B5	H13	47.751
H7	B3	H11	108.380	H7	B3	H14	108.380
H8	B4	H11	108.380	H8	B4	H12	108.380
H9	B5	H12	108.380	H9	B5	H13	108.380
H10	B6	H13	108.380	H10	B6	H14	108.380

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	B	-0.292
2	H	-0.038
3	B	-0.015
4	B	-0.015
5	B	-0.015
6	B	-0.015
7	H	0.038
8	H	0.038
9	H	0.038
10	H	0.038
11	H	0.060
12	H	0.060
13	H	0.060
14	H	0.060

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	-2.348	2.348
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.851	0.000	0.000
y	0.000	-36.851	0.000
z	0.000	0.000	-37.418

Traceless
	x	y	z
x	0.283	0.000	0.000
y	0.000	0.283	0.000
z	0.000	0.000	-0.567

Polar
3z²-r²	-1.134
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	10.151	0.000	0.000
y	0.000	10.151	0.000
z	0.000	0.000	8.708

<r²> (average value of r²) Å²

<r²>	101.739
(<r²>)^1/2	10.087

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)