CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-129.521077
Energy at 298.15K	-129.531615
HF Energy	-129.521077
Nuclear repulsion energy	136.301353

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 HSEh1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2721	2612	28.67
2	A₁	2708	2600	12.73
3	A₁	2025	1944	12.27
4	A₁	1152	1106	3.91
5	A₁	1008	968	0.13
6	A₁	818	786	1.71
7	A₁	715	686	0.64
8	A₂	1491	1432	0.00
9	A₂	870	835	0.00
10	B₁	1985	1906	0.00
11	B₁	1019	979	0.00
12	B₁	782	751	0.00
13	B₁	623	598	0.00
14	B₂	2696	2589	0.00
15	B₂	1705	1637	0.00
16	B₂	807	775	0.00
17	B₂	731	702	0.00
18	B₂	495	475	0.00
19	E	2706	2598	105.04
19	E	2706	2598	105.04
20	E	1985	1906	18.91
20	E	1985	1906	18.91
21	E	1577	1514	72.72
21	E	1577	1514	72.72
22	E	1070	1027	1.36
22	E	1070	1027	1.36
23	E	948	910	10.17
23	E	948	910	10.17
24	E	912	876	19.03
24	E	912	876	19.03
25	E	810	778	0.03
25	E	810	778	0.03
26	E	644	619	11.01
26	E	644	619	11.01
27	E	597	573	2.24
27	E	597	573	2.24

Unscaled Zero Point Vibrational Energy (zpe) 23424.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 22489.6 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 HSEh1PBE/TZVP

A	B	C
0.23663	0.23663	0.16606

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.980
H2	0.000	0.000	2.163
B3	0.000	1.262	-0.143
B4	1.262	0.000	-0.143
B5	0.000	-1.262	-0.143
B6	-1.262	0.000	-0.143
H7	0.000	2.440	-0.009
H8	2.440	0.000	-0.009
H9	0.000	-2.440	-0.009
H10	-2.440	0.000	-0.009
H11	0.953	0.953	-1.043
H12	0.953	-0.953	-1.043
H13	-0.953	-0.953	-1.043
H14	-0.953	0.953	-1.043

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1829	1.6897	1.6897	1.6897	1.6897	2.6331	2.6331	2.6331	2.6331	2.4310	2.4310	2.4310	2.4310
H2	1.1829		2.6290	2.6290	2.6290	2.6290	3.2669	3.2669	3.2669	3.2669	3.4779	3.4779	3.4779	3.4779
B3	1.6897	2.6290		1.7854	2.5249	1.7854	1.1853	2.7507	3.7051	2.7507	1.3469	2.5742	2.5742	1.3469
B4	1.6897	2.6290	1.7854		1.7854	2.5249	2.7507	1.1853	2.7507	3.7051	1.3469	1.3469	2.5742	2.5742
B5	1.6897	2.6290	2.5249	1.7854		1.7854	3.7051	2.7507	1.1853	2.7507	2.5742	1.3469	1.3469	2.5742
B6	1.6897	2.6290	1.7854	2.5249	1.7854		2.7507	3.7051	2.7507	1.1853	2.5742	2.5742	1.3469	1.3469
H7	2.6331	3.2669	1.1853	2.7507	3.7051	2.7507		3.4509	4.8804	3.4509	2.0467	3.6730	3.6730	2.0467
H8	2.6331	3.2669	2.7507	1.1853	2.7507	3.7051	3.4509		3.4509	4.8804	2.0467	2.0467	3.6730	3.6730
H9	2.6331	3.2669	3.7051	2.7507	1.1853	2.7507	4.8804	3.4509		3.4509	3.6730	2.0467	2.0467	3.6730
H10	2.6331	3.2669	2.7507	3.7051	2.7507	1.1853	3.4509	4.8804	3.4509		3.6730	3.6730	2.0467	2.0467
H11	2.4310	3.4779	1.3469	1.3469	2.5742	2.5742	2.0467	2.0467	3.6730	3.6730		1.9059	2.6954	1.9059
H12	2.4310	3.4779	2.5742	1.3469	1.3469	2.5742	3.6730	2.0467	2.0467	3.6730	1.9059		1.9059	2.6954
H13	2.4310	3.4779	2.5742	2.5742	1.3469	1.3469	3.6730	3.6730	2.0467	2.0467	2.6954	1.9059		1.9059
H14	2.4310	3.4779	1.3469	2.5742	2.5742	1.3469	2.0467	3.6730	3.6730	2.0467	1.9059	2.6954	1.9059

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.108	B1	B3	B6	58.108
B1	B3	H7	131.860	B1	B3	H11	105.813
B1	B3	H14	105.813	B1	B4	B3	58.108
B1	B4	B5	58.108	B1	B4	H11	105.813
B1	B4	H12	105.813	B1	B5	B6	58.108
B1	B5	H9	131.860	B1	B5	H12	105.813
B1	B5	H13	105.813	B1	B6	H10	131.860
B1	B6	H13	105.813	B1	B6	H14	105.813
B2	B1	B3	131.655	B2	B1	B4	131.655
B2	B1	B5	131.655	B2	B1	B6	131.655
B3	B1	B4	63.784	B3	B1	B5	96.690
B3	B1	B6	63.784	B3	B4	B5	90.000
B3	B4	H8	134.635	B3	B4	H11	48.488
B3	B4	H12	109.743	B3	B6	B5	90.000
B3	B6	H10	134.635	B3	B6	H13	109.743
B3	B6	H14	48.488	B3	H11	B4	83.023
B3	H14	B6	83.023	B4	B1	B5	63.784
B4	B1	B6	96.690	B4	B3	B6	90.000
B4	B3	H7	134.635	B4	B3	H11	48.488
B4	B3	H14	109.743	B4	B5	B6	90.000
B4	B5	H9	134.635	B4	B5	H12	48.488
B4	B5	H13	109.743	B4	H12	B5	83.023
B5	B1	B6	63.784	B5	B4	H8	134.635
B5	B4	H11	109.743	B5	B4	H12	48.488
B5	B6	H10	134.635	B5	B6	H13	48.488
B5	B6	H14	109.743	B5	H13	B6	83.023
B6	B3	H7	134.635	B6	B3	H11	109.743
B6	B3	H14	48.488	B6	B5	H9	134.635
B6	B5	H12	109.743	B6	B5	H13	48.488
H7	B3	H11	107.686	H7	B3	H14	107.686
H8	B4	H11	107.686	H8	B4	H12	107.686
H9	B5	H12	107.686	H9	B5	H13	107.686
H10	B6	H13	107.686	H10	B6	H14	107.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	B	-0.146
2	H	-0.008
3	B	-0.145
4	B	-0.145
5	B	-0.145
6	B	-0.145
7	H	0.048
8	H	0.048
9	H	0.048
10	H	0.048
11	H	0.135
12	H	0.135
13	H	0.135
14	H	0.135

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	-2.333	2.333
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.203	0.000	0.000
y	0.000	-36.203	0.000
z	0.000	0.000	-36.063

Traceless
	x	y	z
x	-0.070	0.000	0.000
y	0.000	-0.070	0.000
z	0.000	0.000	0.141

Polar
3z²-r²	0.282
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	10.548	0.000	0.000
y	0.000	10.548	0.000
z	0.000	0.000	9.036

<r²> (average value of r²) Å²

<r²>	99.785
(<r²>)^1/2	9.989

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: HSEh1PBE/TZVP

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: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)