CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-129.617602
Energy at 298.15K	-129.628082
HF Energy	-129.617602
Nuclear repulsion energy	135.912529

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2741	2622	26.27
2	A₁	2729	2611	20.86
3	A₁	2033	1945	24.16
4	A₁	1184	1133	6.91
5	A₁	1024	980	0.46
6	A₁	820	785	2.54
7	A₁	719	688	0.45
8	A₂	1471	1408	0.00
9	A₂	865	828	0.00
10	B₁	1991	1904	0.00
11	B₁	1037	992	0.00
12	B₁	781	747	0.00
13	B₁	630	603	0.00
14	B₂	2720	2602	0.00
15	B₂	1716	1642	0.00
16	B₂	806	771	0.00
17	B₂	725	694	0.00
18	B₂	492	470	0.00
19	E	2729	2611	106.41
19	E	2729	2611	106.41
20	E	1991	1905	25.86
20	E	1991	1905	25.86
21	E	1580	1511	75.30
21	E	1580	1511	75.30
22	E	1098	1051	2.10
22	E	1098	1051	2.10
23	E	953	912	11.31
23	E	953	912	11.31
24	E	918	878	18.22
24	E	918	878	18.22
25	E	808	773	0.15
25	E	808	773	0.15
26	E	641	614	12.09
26	E	641	614	12.09
27	E	592	567	2.37
27	E	592	567	2.37

Unscaled Zero Point Vibrational Energy (zpe) 23552.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 22532.2 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 B3PW91/6-31G*

A	B	C
0.23529	0.23529	0.16490

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.982
H2	0.000	0.000	2.168
B3	0.000	1.267	-0.143
B4	1.267	0.000	-0.143
B5	0.000	-1.267	-0.143
B6	-1.267	0.000	-0.143
H7	0.000	2.447	-0.010
H8	2.447	0.000	-0.010
H9	0.000	-2.447	-0.010
H10	-2.447	0.000	-0.010
H11	0.957	0.957	-1.042
H12	0.957	-0.957	-1.042
H13	-0.957	-0.957	-1.042
H14	-0.957	0.957	-1.042

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1864	1.6943	1.6943	1.6943	1.6943	2.6407	2.6407	2.6407	2.6407	2.4348	2.4348	2.4348	2.4348
H2	1.1864		2.6358	2.6358	2.6358	2.6358	3.2762	3.2762	3.2762	3.2762	3.4839	3.4839	3.4839	3.4839
B3	1.6943	2.6358		1.7918	2.5340	1.7918	1.1880	2.7592	3.7169	2.7592	1.3491	2.5830	2.5830	1.3491
B4	1.6943	2.6358	1.7918		1.7918	2.5340	2.7592	1.1880	2.7592	3.7169	1.3491	1.3491	2.5830	2.5830
B5	1.6943	2.6358	2.5340	1.7918		1.7918	3.7169	2.7592	1.1880	2.7592	2.5830	1.3491	1.3491	2.5830
B6	1.6943	2.6358	1.7918	2.5340	1.7918		2.7592	3.7169	2.7592	1.1880	2.5830	2.5830	1.3491	1.3491
H7	2.6407	3.2762	1.1880	2.7592	3.7169	2.7592		3.4613	4.8950	3.4613	2.0500	3.6844	3.6844	2.0500
H8	2.6407	3.2762	2.7592	1.1880	2.7592	3.7169	3.4613		3.4613	4.8950	2.0500	2.0500	3.6844	3.6844
H9	2.6407	3.2762	3.7169	2.7592	1.1880	2.7592	4.8950	3.4613		3.4613	3.6844	2.0500	2.0500	3.6844
H10	2.6407	3.2762	2.7592	3.7169	2.7592	1.1880	3.4613	4.8950	3.4613		3.6844	3.6844	2.0500	2.0500
H11	2.4348	3.4839	1.3491	1.3491	2.5830	2.5830	2.0500	2.0500	3.6844	3.6844		1.9147	2.7077	1.9147
H12	2.4348	3.4839	2.5830	1.3491	1.3491	2.5830	3.6844	2.0500	2.0500	3.6844	1.9147		1.9147	2.7077
H13	2.4348	3.4839	2.5830	2.5830	1.3491	1.3491	3.6844	3.6844	2.0500	2.0500	2.7077	1.9147		1.9147
H14	2.4348	3.4839	1.3491	2.5830	2.5830	1.3491	2.0500	3.6844	3.6844	2.0500	1.9147	2.7077	1.9147

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.078	B1	B3	B6	58.078
B1	B3	H7	131.952	B1	B3	H11	105.704
B1	B3	H14	105.704	B1	B4	B3	58.078
B1	B4	B5	58.078	B1	B4	H11	105.704
B1	B4	H12	105.704	B1	B5	B6	58.078
B1	B5	H9	131.952	B1	B5	H12	105.704
B1	B5	H13	105.704	B1	B6	H10	131.952
B1	B6	H13	105.704	B1	B6	H14	105.704
B2	B1	B3	131.600	B2	B1	B4	131.600
B2	B1	B5	131.600	B2	B1	B6	131.600
B3	B1	B4	63.845	B3	B1	B5	96.799
B3	B1	B6	63.845	B3	B4	B5	90.000
B3	B4	H8	134.639	B3	B4	H11	48.390
B3	B4	H12	109.845	B3	B6	B5	90.000
B3	B6	H10	134.639	B3	B6	H13	109.845
B3	B6	H14	48.390	B3	H11	B4	83.220
B3	H14	B6	83.220	B4	B1	B5	63.845
B4	B1	B6	96.799	B4	B3	B6	90.000
B4	B3	H7	134.639	B4	B3	H11	48.390
B4	B3	H14	109.845	B4	B5	B6	90.000
B4	B5	H9	134.639	B4	B5	H12	48.390
B4	B5	H13	109.845	B4	H12	B5	83.220
B5	B1	B6	63.845	B5	B4	H8	134.639
B5	B4	H11	109.845	B5	B4	H12	48.390
B5	B6	H10	134.639	B5	B6	H13	48.390
B5	B6	H14	109.845	B5	H13	B6	83.220
B6	B3	H7	134.639	B6	B3	H11	109.845
B6	B3	H14	48.390	B6	B5	H9	134.639
B6	B5	H12	109.845	B6	B5	H13	48.390
H7	B3	H11	107.630	H7	B3	H14	107.630
H8	B4	H11	107.630	H8	B4	H12	107.630
H9	B5	H12	107.630	H9	B5	H13	107.630
H10	B6	H13	107.630	H10	B6	H14	107.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	B	0.127
2	H	0.041
3	B	-0.228
4	B	-0.228
5	B	-0.228
6	B	-0.228
7	H	0.066
8	H	0.066
9	H	0.066
10	H	0.066
11	H	0.120
12	H	0.120
13	H	0.120
14	H	0.120

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	-2.271	2.271
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.515	0.000	0.000
y	0.000	-35.515	0.000
z	0.000	0.000	-35.441

Traceless
	x	y	z
x	-0.037	0.000	0.000
y	0.000	-0.037	0.000
z	0.000	0.000	0.074

Polar
3z²-r²	0.147
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	9.722	0.000	0.000
y	0.000	9.722	0.000
z	0.000	0.000	8.024

<r²> (average value of r²) Å²

<r²>	99.836
(<r²>)^1/2	9.992

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)