CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-19.319340
Energy at 298.15K	-19.329523
HF Energy	-19.319340
Nuclear repulsion energy	66.162053

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2733	2639	12.74
2	A₁	2708	2615	51.86
3	A₁	1946	1880	49.74
4	A₁	1179	1139	3.96
5	A₁	1017	982	0.01
6	A₁	796	769	1.33
7	A₁	702	678	2.66
8	A₂	1392	1344	0.00
9	A₂	782	756	0.00
10	B₁	1905	1839	0.00
11	B₁	1030	995	0.00
12	B₁	744	719	0.00
13	B₁	617	595	0.00
14	B₂	2713	2620	0.00
15	B₂	1678	1620	0.00
16	B₂	777	750	0.00
17	B₂	685	662	0.00
18	B₂	447	432	0.00
19	E	2722	2628	133.93
19	E	2722	2628	133.93
20	E	1905	1840	57.07
20	E	1905	1840	57.07
21	E	1542	1489	142.28
21	E	1542	1489	142.28
22	E	1081	1043	5.23
22	E	1081	1043	5.23
23	E	934	902	20.16
23	E	934	902	20.16
24	E	892	861	21.14
24	E	892	861	21.14
25	E	776	749	1.23
25	E	776	749	1.23
26	E	609	588	22.46
26	E	609	588	22.46
27	E	538	520	6.94
27	E	538	520	6.94

Unscaled Zero Point Vibrational Energy (zpe) 22923.6 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 22137.3 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 B3LYP/CEP-31G*

A	B	C
0.22726	0.22726	0.15824

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.993
H2	0.000	0.000	2.183
B3	0.000	1.297	-0.146
B4	1.297	0.000	-0.146
B5	0.000	-1.297	-0.146
B6	-1.297	0.000	-0.146
H7	0.000	2.479	-0.014
H8	2.479	0.000	-0.014
H9	0.000	-2.479	-0.014
H10	-2.479	0.000	-0.014
H11	0.974	0.974	-1.045
H12	0.974	-0.974	-1.045
H13	-0.974	-0.974	-1.045
H14	-0.974	0.974	-1.045

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1896	1.7263	1.7263	1.7263	1.7263	2.6756	2.6756	2.6756	2.6756	2.4607	2.4607	2.4607	2.4607
H2	1.1896		2.6654	2.6654	2.6654	2.6654	3.3122	3.3122	3.3122	3.3122	3.5100	3.5100	3.5100	3.5100
B3	1.7263	2.6654		1.8346	2.5945	1.8346	1.1887	2.8007	3.7782	2.8007	1.3650	2.6305	2.6305	1.3650
B4	1.7263	2.6654	1.8346		1.8346	2.5945	2.8007	1.1887	2.8007	3.7782	1.3650	1.3650	2.6305	2.6305
B5	1.7263	2.6654	2.5945	1.8346		1.8346	3.7782	2.8007	1.1887	2.8007	2.6305	1.3650	1.3650	2.6305
B6	1.7263	2.6654	1.8346	2.5945	1.8346		2.8007	3.7782	2.8007	1.1887	2.6305	2.6305	1.3650	1.3650
H7	2.6756	3.3122	1.1887	2.8007	3.7782	2.8007		3.5054	4.9574	3.5054	2.0678	3.7332	3.7332	2.0678
H8	2.6756	3.3122	2.8007	1.1887	2.8007	3.7782	3.5054		3.5054	4.9574	2.0678	2.0678	3.7332	3.7332
H9	2.6756	3.3122	3.7782	2.8007	1.1887	2.8007	4.9574	3.5054		3.5054	3.7332	2.0678	2.0678	3.7332
H10	2.6756	3.3122	2.8007	3.7782	2.8007	1.1887	3.5054	4.9574	3.5054		3.7332	3.7332	2.0678	2.0678
H11	2.4607	3.5100	1.3650	1.3650	2.6305	2.6305	2.0678	2.0678	3.7332	3.7332		1.9488	2.7560	1.9488
H12	2.4607	3.5100	2.6305	1.3650	1.3650	2.6305	3.7332	2.0678	2.0678	3.7332	1.9488		1.9488	2.7560
H13	2.4607	3.5100	2.6305	2.6305	1.3650	1.3650	3.7332	3.7332	2.0678	2.0678	2.7560	1.9488		1.9488
H14	2.4607	3.5100	1.3650	2.6305	2.6305	1.3650	2.0678	3.7332	3.7332	2.0678	1.9488	2.7560	1.9488

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.901	B1	B3	B6	57.901
B1	B3	H7	132.367	B1	B3	H11	104.900
B1	B3	H14	104.900	B1	B4	B3	57.901
B1	B4	B5	57.901	B1	B4	H11	104.900
B1	B4	H12	104.900	B1	B5	B6	57.901
B1	B5	H9	132.367	B1	B5	H12	104.900
B1	B5	H13	104.900	B1	B6	H10	132.367
B1	B6	H13	104.900	B1	B6	H14	104.900
B2	B1	B3	131.281	B2	B1	B4	131.281
B2	B1	B5	131.281	B2	B1	B6	131.281
B3	B1	B4	64.197	B3	B1	B5	97.438
B3	B1	B6	64.197	B3	B4	B5	90.000
B3	B4	H8	134.649	B3	B4	H11	47.778
B3	B4	H12	109.724	B3	B6	B5	90.000
B3	B6	H10	134.649	B3	B6	H13	109.724
B3	B6	H14	47.778	B3	H11	B4	84.444
B3	H14	B6	84.444	B4	B1	B5	64.197
B4	B1	B6	97.438	B4	B3	B6	90.000
B4	B3	H7	134.649	B4	B3	H11	47.778
B4	B3	H14	109.724	B4	B5	B6	90.000
B4	B5	H9	134.649	B4	B5	H12	47.778
B4	B5	H13	109.724	B4	H12	B5	84.444
B5	B1	B6	64.197	B5	B4	H8	134.649
B5	B4	H11	109.724	B5	B4	H12	47.778
B5	B6	H10	134.649	B5	B6	H13	47.778
B5	B6	H14	109.724	B5	H13	B6	84.444
B6	B3	H7	134.649	B6	B3	H11	109.724
B6	B3	H14	47.778	B6	B5	H9	134.649
B6	B5	H12	109.724	B6	B5	H13	47.778
H7	B3	H11	107.940	H7	B3	H14	107.940
H8	B4	H11	107.940	H8	B4	H12	107.940
H9	B5	H12	107.940	H9	B5	H13	107.940
H10	B6	H13	107.940	H10	B6	H14	107.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	B	0.289
2	H	0.163
3	B	-0.423
4	B	-0.423
5	B	-0.423
6	B	-0.423
7	H	0.183
8	H	0.183
9	H	0.183
10	H	0.183
11	H	0.127
12	H	0.127
13	H	0.127
14	H	0.127

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	-2.477	2.477
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.101	0.000	0.000
y	0.000	-36.101	0.000
z	0.000	0.000	-35.966

Traceless
	x	y	z
x	-0.067	0.000	0.000
y	0.000	-0.067	0.000
z	0.000	0.000	0.135

Polar
3z²-r²	0.270
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	10.127	0.000	0.000
y	0.000	10.127	0.000
z	0.000	0.000	8.096

<r²> (average value of r²) Å²

<r²>	87.237
(<r²>)^1/2	9.340

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)