CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-129.667524
Energy at 298.15K	-129.677910
HF Energy	-129.667524
Nuclear repulsion energy	135.316012

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2706	2626	28.98
2	A₁	2691	2612	20.90
3	A₁	1985	1926	19.99
4	A₁	1156	1122	2.97
5	A₁	1006	976	0.18
6	A₁	806	782	1.79
7	A₁	708	687	0.29
8	A₂	1401	1360	0.00
9	A₂	830	805	0.00
10	B₁	1931	1874	0.00
11	B₁	1023	992	0.00
12	B₁	754	732	0.00
13	B₁	619	600	0.00
14	B₂	2676	2596	0.00
15	B₂	1652	1603	0.00
16	B₂	794	771	0.00
17	B₂	702	682	0.00
18	B₂	466	452	0.00
19	E	2688	2608	111.62
19	E	2688	2608	111.62
20	E	1936	1879	25.58
20	E	1936	1879	25.58
21	E	1513	1468	82.48
21	E	1513	1468	82.48
22	E	1065	1034	3.50
22	E	1065	1034	3.50
23	E	931	904	11.91
23	E	931	904	11.91
24	E	898	872	23.21
24	E	898	872	23.21
25	E	788	765	0.05
25	E	788	765	0.05
26	E	623	605	19.02
26	E	623	605	19.02
27	E	570	553	2.77
27	E	570	553	2.77

Unscaled Zero Point Vibrational Energy (zpe) 22964.0 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 22284.2 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.23322	0.23322	0.16291

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.981
H2	0.000	0.000	2.167
B3	0.000	1.276	-0.145
B4	1.276	0.000	-0.145
B5	0.000	-1.276	-0.145
B6	-1.276	0.000	-0.145
H7	0.000	2.456	-0.001
H8	2.456	0.000	-0.001
H9	0.000	-2.456	-0.001
H10	-2.456	0.000	-0.001
H11	0.960	0.960	-1.044
H12	0.960	-0.960	-1.044
H13	-0.960	-0.960	-1.044
H14	-0.960	0.960	-1.044

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1865	1.7015	1.7015	1.7015	1.7015	2.6450	2.6450	2.6450	2.6450	2.4376	2.4376	2.4376	2.4376
H2	1.1865		2.6406	2.6406	2.6406	2.6406	3.2762	3.2762	3.2762	3.2762	3.4863	3.4863	3.4863	3.4863
B3	1.7015	2.6406		1.8049	2.5526	1.8049	1.1884	2.7715	3.7351	2.7715	1.3530	2.5944	2.5944	1.3530
B4	1.7015	2.6406	1.8049		1.8049	2.5526	2.7715	1.1884	2.7715	3.7351	1.3530	1.3530	2.5944	2.5944
B5	1.7015	2.6406	2.5526	1.8049		1.8049	3.7351	2.7715	1.1884	2.7715	2.5944	1.3530	1.3530	2.5944
B6	1.7015	2.6406	1.8049	2.5526	1.8049		2.7715	3.7351	2.7715	1.1884	2.5944	2.5944	1.3530	1.3530
H7	2.6450	3.2762	1.1884	2.7715	3.7351	2.7715		3.4733	4.9120	3.4733	2.0609	3.6982	3.6982	2.0609
H8	2.6450	3.2762	2.7715	1.1884	2.7715	3.7351	3.4733		3.4733	4.9120	2.0609	2.0609	3.6982	3.6982
H9	2.6450	3.2762	3.7351	2.7715	1.1884	2.7715	4.9120	3.4733		3.4733	3.6982	2.0609	2.0609	3.6982
H10	2.6450	3.2762	2.7715	3.7351	2.7715	1.1884	3.4733	4.9120	3.4733		3.6982	3.6982	2.0609	2.0609
H11	2.4376	3.4863	1.3530	1.3530	2.5944	2.5944	2.0609	2.0609	3.6982	3.6982		1.9197	2.7149	1.9197
H12	2.4376	3.4863	2.5944	1.3530	1.3530	2.5944	3.6982	2.0609	2.0609	3.6982	1.9197		1.9197	2.7149
H13	2.4376	3.4863	2.5944	2.5944	1.3530	1.3530	3.6982	3.6982	2.0609	2.0609	2.7149	1.9197		1.9197
H14	2.4376	3.4863	1.3530	2.5944	2.5944	1.3530	2.0609	3.6982	3.6982	2.0609	1.9197	2.7149	1.9197

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.967	B1	B3	B6	57.967
B1	B3	H7	131.671	B1	B3	H11	105.321
B1	B3	H14	105.321	B1	B4	B3	57.967
B1	B4	B5	57.967	B1	B4	H11	105.321
B1	B4	H12	105.321	B1	B5	B6	57.967
B1	B5	H9	131.671	B1	B5	H12	105.321
B1	B5	H13	105.321	B1	B6	H10	131.671
B1	B6	H13	105.321	B1	B6	H14	105.321
B2	B1	B3	131.400	B2	B1	B4	131.400
B2	B1	B5	131.400	B2	B1	B6	131.400
B3	B1	B4	64.066	B3	B1	B5	97.200
B3	B1	B6	64.066	B3	B4	B5	90.000
B3	B4	H8	134.583	B3	B4	H11	48.162
B3	B4	H12	109.650	B3	B6	B5	90.000
B3	B6	H10	134.583	B3	B6	H13	109.650
B3	B6	H14	48.162	B3	H11	B4	83.677
B3	H14	B6	83.677	B4	B1	B5	64.066
B4	B1	B6	97.200	B4	B3	B6	90.000
B4	B3	H7	134.583	B4	B3	H11	48.162
B4	B3	H14	109.650	B4	B5	B6	90.000
B4	B5	H9	134.583	B4	B5	H12	48.162
B4	B5	H13	109.650	B4	H12	B5	83.677
B5	B1	B6	64.066	B5	B4	H8	134.583
B5	B4	H11	109.650	B5	B4	H12	48.162
B5	B6	H10	134.583	B5	B6	H13	48.162
B5	B6	H14	109.650	B5	H13	B6	83.677
B6	B3	H7	134.583	B6	B3	H11	109.650
B6	B3	H14	48.162	B6	B5	H9	134.583
B6	B5	H12	109.650	B6	B5	H13	48.162
H7	B3	H11	108.202	H7	B3	H14	108.202
H8	B4	H11	108.202	H8	B4	H12	108.202
H9	B5	H12	108.202	H9	B5	H13	108.202
H10	B6	H13	108.202	H10	B6	H14	108.202

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	B	-0.433
2	H	0.839
3	B	-2.194
4	B	-2.194
5	B	-2.194
6	B	-2.194
7	H	1.184
8	H	1.184
9	H	1.184
10	H	1.184
11	H	0.909
12	H	0.909
13	H	0.909
14	H	0.909

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	-2.226	2.226
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.753	0.000	0.000
y	0.000	-36.753	0.000
z	0.000	0.000	-36.727

Traceless
	x	y	z
x	-0.013	0.000	0.000
y	0.000	-0.013	0.000
z	0.000	0.000	0.026

Polar
3z²-r²	0.052
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	10.982	0.000	0.000
y	0.000	10.982	0.000
z	0.000	0.000	9.448

<r²> (average value of r²) Å²

<r²>	101.309
(<r²>)^1/2	10.065

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)