CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-129.442690
Energy at 298.15K	-129.452960
HF Energy	-129.442690
Nuclear repulsion energy	135.488839

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2646	2618	24.11
2	A₁	2633	2606	14.96
3	A₁	1968	1947	12.81
4	A₁	1128	1117	3.73
5	A₁	986	976	0.15
6	A₁	795	787	1.95
7	A₁	694	687	0.48
8	A₂	1381	1367	0.00
9	A₂	829	821	0.00
10	B₁	1926	1906	0.00
11	B₁	977	966	0.00
12	B₁	757	749	0.00
13	B₁	595	589	0.00
14	B₂	2623	2596	0.00
15	B₂	1599	1583	0.00
16	B₂	775	767	0.00
17	B₂	704	696	0.00
18	B₂	477	473	0.00
19	E	2632	2605	101.44
19	E	2632	2605	101.44
20	E	1928	1908	19.13
20	E	1928	1908	19.13
21	E	1472	1456	52.92
21	E	1472	1456	52.92
22	E	1035	1024	0.50
22	E	1035	1024	0.50
23	E	911	901	8.64
23	E	911	901	8.64
24	E	875	866	17.32
24	E	875	866	17.32
25	E	784	776	0.02
25	E	784	776	0.02
26	E	619	613	9.18
26	E	619	613	9.18
27	E	574	568	2.43
27	E	574	568	2.43

Unscaled Zero Point Vibrational Energy (zpe) 22575.6 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 22340.8 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 PBEPBEultrafine/6-311G*

A	B	C
0.23393	0.23393	0.16416

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

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	2.177
B3	0.000	1.269	-0.142
B4	1.269	0.000	-0.142
B5	0.000	-1.269	-0.142
B6	-1.269	0.000	-0.142
H7	0.000	2.455	-0.011
H8	2.455	0.000	-0.011
H9	0.000	-2.455	-0.011
H10	-2.455	0.000	-0.011
H11	0.959	0.959	-1.052
H12	0.959	-0.959	-1.052
H13	-0.959	-0.959	-1.052
H14	-0.959	0.959	-1.052

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1916	1.6978	1.6978	1.6978	1.6978	2.6497	2.6497	2.6497	2.6497	2.4475	2.4475	2.4475	2.4475
H2	1.1916		2.6438	2.6438	2.6438	2.6438	3.2887	3.2887	3.2887	3.2887	3.5023	3.5023	3.5023	3.5023
B3	1.6978	2.6438		1.7953	2.5390	1.7953	1.1931	2.7672	3.7271	2.7672	1.3580	2.5911	2.5911	1.3580
B4	1.6978	2.6438	1.7953		1.7953	2.5390	2.7672	1.1931	2.7672	3.7271	1.3580	1.3580	2.5911	2.5911
B5	1.6978	2.6438	2.5390	1.7953		1.7953	3.7271	2.7672	1.1931	2.7672	2.5911	1.3580	1.3580	2.5911
B6	1.6978	2.6438	1.7953	2.5390	1.7953		2.7672	3.7271	2.7672	1.1931	2.5911	2.5911	1.3580	1.3580
H7	2.6497	3.2887	1.1931	2.7672	3.7271	2.7672		3.4724	4.9107	3.4724	2.0598	3.6961	3.6961	2.0598
H8	2.6497	3.2887	2.7672	1.1931	2.7672	3.7271	3.4724		3.4724	4.9107	2.0598	2.0598	3.6961	3.6961
H9	2.6497	3.2887	3.7271	2.7672	1.1931	2.7672	4.9107	3.4724		3.4724	3.6961	2.0598	2.0598	3.6961
H10	2.6497	3.2887	2.7672	3.7271	2.7672	1.1931	3.4724	4.9107	3.4724		3.6961	3.6961	2.0598	2.0598
H11	2.4475	3.5023	1.3580	1.3580	2.5911	2.5911	2.0598	2.0598	3.6961	3.6961		1.9179	2.7124	1.9179
H12	2.4475	3.5023	2.5911	1.3580	1.3580	2.5911	3.6961	2.0598	2.0598	3.6961	1.9179		1.9179	2.7124
H13	2.4475	3.5023	2.5911	2.5911	1.3580	1.3580	3.6961	3.6961	2.0598	2.0598	2.7124	1.9179		1.9179
H14	2.4475	3.5023	1.3580	2.5911	2.5911	1.3580	2.0598	3.6961	3.6961	2.0598	1.9179	2.7124	1.9179

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.081	B1	B3	B6	58.081
B1	B3	H7	132.081	B1	B3	H11	105.902
B1	B3	H14	105.902	B1	B4	B3	58.081
B1	B4	B5	58.081	B1	B4	H11	105.902
B1	B4	H12	105.902	B1	B5	B6	58.081
B1	B5	H9	132.081	B1	B5	H12	105.902
B1	B5	H13	105.902	B1	B6	H10	132.081
B1	B6	H13	105.902	B1	B6	H14	105.902
B2	B1	B3	131.606	B2	B1	B4	131.606
B2	B1	B5	131.606	B2	B1	B6	131.606
B3	B1	B4	63.838	B3	B1	B5	96.787
B3	B1	B6	63.838	B3	B4	B5	90.000
B3	B4	H8	134.654	B3	B4	H11	48.623
B3	B4	H12	109.732	B3	B6	B5	90.000
B3	B6	H10	134.654	B3	B6	H13	109.732
B3	B6	H14	48.623	B3	H11	B4	82.753
B3	H14	B6	82.753	B4	B1	B5	63.838
B4	B1	B6	96.787	B4	B3	B6	90.000
B4	B3	H7	134.654	B4	B3	H11	48.623
B4	B3	H14	109.732	B4	B5	B6	90.000
B4	B5	H9	134.654	B4	B5	H12	48.623
B4	B5	H13	109.732	B4	H12	B5	82.753
B5	B1	B6	63.838	B5	B4	H8	134.654
B5	B4	H11	109.732	B5	B4	H12	48.623
B5	B6	H10	134.654	B5	B6	H13	48.623
B5	B6	H14	109.732	B5	H13	B6	82.753
B6	B3	H7	134.654	B6	B3	H11	109.732
B6	B3	H14	48.623	B6	B5	H9	134.654
B6	B5	H12	109.732	B6	B5	H13	48.623
H7	B3	H11	107.516	H7	B3	H14	107.516
H8	B4	H11	107.516	H8	B4	H12	107.516
H9	B5	H12	107.516	H9	B5	H13	107.516
H10	B6	H13	107.516	H10	B6	H14	107.516

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.358
2	H	0.029
3	B	-0.237
4	B	-0.237
5	B	-0.237
6	B	-0.237
7	H	0.094
8	H	0.094
9	H	0.094
10	H	0.094
11	H	0.225
12	H	0.225
13	H	0.225
14	H	0.225

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	-2.255	2.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.532	0.000	0.000
y	0.000	-36.532	0.000
z	0.000	0.000	-36.267

Traceless
	x	y	z
x	-0.133	0.000	0.000
y	0.000	-0.133	0.000
z	0.000	0.000	0.265

Polar
3z²-r²	0.530
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	10.832	0.000	0.000
y	0.000	10.832	0.000
z	0.000	0.000	9.203

<r²> (average value of r²) Å²

<r²>	100.892
(<r²>)^1/2	10.044

All results from a given calculation for B₅H₉ (pentaborane9)

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

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)