CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-129.380776
Energy at 298.15K	-129.391100
HF Energy	-129.380776
Nuclear repulsion energy	134.724762

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2710	2673	28.30
2	A₁	2696	2659	15.02
3	A₁	1940	1914	21.40
4	A₁	1154	1138	11.65
5	A₁	994	981	0.05
6	A₁	788	778	1.89
7	A₁	705	695	1.28
8	A₂	1366	1347	0.00
9	A₂	831	820	0.00
10	B₁	1912	1885	0.00
11	B₁	1009	995	0.00
12	B₁	758	748	0.00
13	B₁	629	620	0.00
14	B₂	2684	2647	0.00
15	B₂	1619	1597	0.00
16	B₂	781	770	0.00
17	B₂	713	703	0.00
18	B₂	466	460	0.00
19	E	2694	2657	84.66
19	E	2694	2657	84.66
20	E	1907	1880	17.37
20	E	1907	1880	17.37
21	E	1487	1467	57.02
21	E	1487	1467	57.02
22	E	1065	1050	0.43
22	E	1065	1050	0.43
23	E	922	910	5.68
23	E	922	910	5.68
24	E	900	888	16.52
24	E	900	888	16.52
25	E	793	782	0.14
25	E	793	782	0.14
26	E	616	607	14.22
26	E	616	607	14.22
27	E	576	568	3.73
27	E	576	568	3.73

Unscaled Zero Point Vibrational Energy (zpe) 22837.0 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 22521.9 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 PBEPBE/6-31G

A	B	C
0.23142	0.23142	0.16176

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.984
H2	0.000	0.000	2.173
B3	0.000	1.280	-0.145
B4	1.280	0.000	-0.145
B5	0.000	-1.280	-0.145
B6	-1.280	0.000	-0.145
H7	0.000	2.461	0.008
H8	2.461	0.000	0.008
H9	0.000	-2.461	0.008
H10	-2.461	0.000	0.008
H11	0.972	0.972	-1.054
H12	0.972	-0.972	-1.054
H13	-0.972	-0.972	-1.054
H14	-0.972	0.972	-1.054

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1890	1.7071	1.7071	1.7071	1.7071	2.6476	2.6476	2.6476	2.6476	2.4588	2.4588	2.4588	2.4588
H2	1.1890		2.6482	2.6482	2.6482	2.6482	3.2776	3.2776	3.2776	3.2776	3.5080	3.5080	3.5080	3.5080
B3	1.7071	2.6482		1.8104	2.5604	1.8104	1.1911	2.7786	3.7447	2.7786	1.3662	2.6165	2.6165	1.3662
B4	1.7071	2.6482	1.8104		1.8104	2.5604	2.7786	1.1911	2.7786	3.7447	1.3662	1.3662	2.6165	2.6165
B5	1.7071	2.6482	2.5604	1.8104		1.8104	3.7447	2.7786	1.1911	2.7786	2.6165	1.3662	1.3662	2.6165
B6	1.7071	2.6482	1.8104	2.5604	1.8104		2.7786	3.7447	2.7786	1.1911	2.6165	2.6165	1.3662	1.3662
H7	2.6476	3.2776	1.1911	2.7786	3.7447	2.7786		3.4808	4.9226	3.4808	2.0717	3.7237	3.7237	2.0717
H8	2.6476	3.2776	2.7786	1.1911	2.7786	3.7447	3.4808		3.4808	4.9226	2.0717	2.0717	3.7237	3.7237
H9	2.6476	3.2776	3.7447	2.7786	1.1911	2.7786	4.9226	3.4808		3.4808	3.7237	2.0717	2.0717	3.7237
H10	2.6476	3.2776	2.7786	3.7447	2.7786	1.1911	3.4808	4.9226	3.4808		3.7237	3.7237	2.0717	2.0717
H11	2.4588	3.5080	1.3662	1.3662	2.6165	2.6165	2.0717	2.0717	3.7237	3.7237		1.9448	2.7504	1.9448
H12	2.4588	3.5080	2.6165	1.3662	1.3662	2.6165	3.7237	2.0717	2.0717	3.7237	1.9448		1.9448	2.7504
H13	2.4588	3.5080	2.6165	2.6165	1.3662	1.3662	3.7237	3.7237	2.0717	2.0717	2.7504	1.9448		1.9448
H14	2.4588	3.5080	1.3662	2.6165	2.6165	1.3662	2.0717	3.7237	3.7237	2.0717	1.9448	2.7504	1.9448

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.975	B1	B3	B6	57.975
B1	B3	H7	131.165	B1	B3	H11	105.735
B1	B3	H14	105.735	B1	B4	B3	57.975
B1	B4	B5	57.975	B1	B4	H11	105.735
B1	B4	H12	105.735	B1	B5	B6	57.975
B1	B5	H9	131.165	B1	B5	H12	105.735
B1	B5	H13	105.735	B1	B6	H10	131.165
B1	B6	H13	105.735	B1	B6	H14	105.735
B2	B1	B3	131.415	B2	B1	B4	131.415
B2	B1	B5	131.415	B2	B1	B6	131.415
B3	B1	B4	64.049	B3	B1	B5	97.169
B3	B1	B6	64.049	B3	B4	B5	90.000
B3	B4	H8	134.522	B3	B4	H11	48.503
B3	B4	H12	110.121	B3	B6	B5	90.000
B3	B6	H10	134.522	B3	B6	H13	110.121
B3	B6	H14	48.503	B3	H11	B4	82.993
B3	H14	B6	82.993	B4	B1	B5	64.049
B4	B1	B6	97.169	B4	B3	B6	90.000
B4	B3	H7	134.522	B4	B3	H11	48.503
B4	B3	H14	110.121	B4	B5	B6	90.000
B4	B5	H9	134.522	B4	B5	H12	48.503
B4	B5	H13	110.121	B4	H12	B5	82.993
B5	B1	B6	64.049	B5	B4	H8	134.522
B5	B4	H11	110.121	B5	B4	H12	48.503
B5	B6	H10	134.522	B5	B6	H13	48.503
B5	B6	H14	110.121	B5	H13	B6	82.993
B6	B3	H7	134.522	B6	B3	H11	110.121
B6	B3	H14	48.503	B6	B5	H9	134.522
B6	B5	H12	110.121	B6	B5	H13	48.503
H7	B3	H11	108.017	H7	B3	H14	108.017
H8	B4	H11	108.017	H8	B4	H12	108.017
H9	B5	H12	108.017	H9	B5	H13	108.017
H10	B6	H13	108.017	H10	B6	H14	108.017

Electronic energy levels

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

Number	Element	Mulliken
1	B	0.166
2	H	0.023
3	B	-0.205
4	B	-0.205
5	B	-0.205
6	B	-0.205
7	H	0.058
8	H	0.058
9	H	0.058
10	H	0.058
11	H	0.100
12	H	0.100
13	H	0.100
14	H	0.100

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	-2.275	2.275
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.849	0.000	0.000
y	0.000	-35.849	0.000
z	0.000	0.000	-36.090

Traceless
	x	y	z
x	0.121	0.000	0.000
y	0.000	0.121	0.000
z	0.000	0.000	-0.241

Polar
3z²-r²	-0.483
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	9.976	0.000	0.000
y	0.000	9.976	0.000
z	0.000	0.000	8.159

<r²> (average value of r²) Å²

<r²>	101.446
(<r²>)^1/2	10.072

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBEPBE/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: PBEPBE/6-31G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)