CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-19.280751
Energy at 298.15K	-19.290929
HF Energy	-19.280751
Nuclear repulsion energy	66.047195

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2720	2651	27.81
2	A₁	2699	2630	37.79
3	A₁	1910	1862	42.44
4	A₁	1160	1131	8.67
5	A₁	989	964	0.03
6	A₁	788	768	0.96
7	A₁	697	679	2.30
8	A₂	1321	1287	0.00
9	A₂	730	712	0.00
10	B₁	1873	1825	0.00
11	B₁	1021	995	0.00
12	B₁	727	708	0.00
13	B₁	624	608	0.00
14	B₂	2693	2624	0.00
15	B₂	1599	1558	0.00
16	B₂	785	765	0.00
17	B₂	680	662	0.00
18	B₂	418	407	0.00
19	E	2703	2634	128.75
19	E	2703	2634	128.75
20	E	1873	1826	35.13
20	E	1873	1826	35.13
21	E	1466	1429	125.28
21	E	1466	1429	125.28
22	E	1073	1046	6.80
22	E	1073	1046	6.80
23	E	923	899	5.35
23	E	923	899	5.35
24	E	886	864	30.93
24	E	886	864	30.93
25	E	778	758	0.87
25	E	778	758	0.87
26	E	596	581	41.13
26	E	596	581	41.13
27	E	531	518	6.51
27	E	531	518	6.51

Unscaled Zero Point Vibrational Energy (zpe) 22545.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 21970.6 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 B3LYP/CEP-121G

A	B	C
0.22697	0.22697	0.15729

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

Geometric Data calculated at B3LYP/CEP-121G

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	2.165
B3	0.000	1.302	-0.143
B4	1.302	0.000	-0.143
B5	0.000	-1.302	-0.143
B6	-1.302	0.000	-0.143
H7	0.000	2.478	0.002
H8	2.478	0.000	0.002
H9	0.000	-2.478	0.002
H10	-2.478	0.000	0.002
H11	0.979	0.979	-1.056
H12	0.979	-0.979	-1.056
H13	-0.979	-0.979	-1.056
H14	-0.979	0.979	-1.056

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1819	1.7223	1.7223	1.7223	1.7223	2.6651	2.6651	2.6651	2.6651	2.4652	2.4652	2.4652	2.4652
H2	1.1819		2.6509	2.6509	2.6509	2.6509	3.2893	3.2893	3.2893	3.2893	3.5064	3.5064	3.5064	3.5064
B3	1.7223	2.6509		1.8419	2.6048	1.8419	1.1845	2.8031	3.7830	2.8031	1.3769	2.6452	2.6452	1.3769
B4	1.7223	2.6509	1.8419		1.8419	2.6048	2.8031	1.1845	2.8031	3.7830	1.3769	1.3769	2.6452	2.6452
B5	1.7223	2.6509	2.6048	1.8419		1.8419	3.7830	2.8031	1.1845	2.8031	2.6452	1.3769	1.3769	2.6452
B6	1.7223	2.6509	1.8419	2.6048	1.8419		2.8031	3.7830	2.8031	1.1845	2.6452	2.6452	1.3769	1.3769
H7	2.6651	3.2893	1.1845	2.8031	3.7830	2.8031		3.5042	4.9557	3.5042	2.0795	3.7456	3.7456	2.0795
H8	2.6651	3.2893	2.8031	1.1845	2.8031	3.7830	3.5042		3.5042	4.9557	2.0795	2.0795	3.7456	3.7456
H9	2.6651	3.2893	3.7830	2.8031	1.1845	2.8031	4.9557	3.5042		3.5042	3.7456	2.0795	2.0795	3.7456
H10	2.6651	3.2893	2.8031	3.7830	2.8031	1.1845	3.5042	4.9557	3.5042		3.7456	3.7456	2.0795	2.0795
H11	2.4652	3.5064	1.3769	1.3769	2.6452	2.6452	2.0795	2.0795	3.7456	3.7456		1.9584	2.7696	1.9584
H12	2.4652	3.5064	2.6452	1.3769	1.3769	2.6452	3.7456	2.0795	2.0795	3.7456	1.9584		1.9584	2.7696
H13	2.4652	3.5064	2.6452	2.6452	1.3769	1.3769	3.7456	3.7456	2.0795	2.0795	2.7696	1.9584		1.9584
H14	2.4652	3.5064	1.3769	2.6452	2.6452	1.3769	2.0795	3.7456	3.7456	2.0795	1.9584	2.7696	1.9584

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.676	B1	B3	B6	57.676
B1	B3	H7	132.067	B1	B3	H11	104.842
B1	B3	H14	104.842	B1	B4	B3	57.676
B1	B4	B5	57.676	B1	B4	H11	104.842
B1	B4	H12	104.842	B1	B5	B6	57.676
B1	B5	H9	132.067	B1	B5	H12	104.842
B1	B5	H13	104.842	B1	B6	H10	132.067
B1	B6	H13	104.842	B1	B6	H14	104.842
B2	B1	B3	130.870	B2	B1	B4	130.870
B2	B1	B5	130.870	B2	B1	B6	130.870
B3	B1	B4	64.649	B3	B1	B5	98.260
B3	B1	B6	64.649	B3	B4	B5	90.000
B3	B4	H8	134.567	B3	B4	H11	48.024
B3	B4	H12	109.688	B3	B6	B5	90.000
B3	B6	H10	134.567	B3	B6	H13	109.688
B3	B6	H14	48.024	B3	H11	B4	83.952
B3	H14	B6	83.952	B4	B1	B5	64.649
B4	B1	B6	98.260	B4	B3	B6	90.000
B4	B3	H7	134.567	B4	B3	H11	48.024
B4	B3	H14	109.688	B4	B5	B6	90.000
B4	B5	H9	134.567	B4	B5	H12	48.024
B4	B5	H13	109.688	B4	H12	B5	83.952
B5	B1	B6	64.649	B5	B4	H8	134.567
B5	B4	H11	109.688	B5	B4	H12	48.024
B5	B6	H10	134.567	B5	B6	H13	48.024
B5	B6	H14	109.688	B5	H13	B6	83.952
B6	B3	H7	134.567	B6	B3	H11	109.688
B6	B3	H14	48.024	B6	B5	H9	134.567
B6	B5	H12	109.688	B6	B5	H13	48.024
H7	B3	H11	108.325	H7	B3	H14	108.325
H8	B4	H11	108.325	H8	B4	H12	108.325
H9	B5	H12	108.325	H9	B5	H13	108.325
H10	B6	H13	108.325	H10	B6	H14	108.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	B	0.082
2	H	0.162
3	B	-0.282
4	B	-0.282
5	B	-0.282
6	B	-0.282
7	H	0.141
8	H	0.141
9	H	0.141
10	H	0.141
11	H	0.081
12	H	0.081
13	H	0.081
14	H	0.081

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	-2.372	2.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.390	0.000	0.000
y	0.000	-36.390	0.000
z	0.000	0.000	-36.796

Traceless
	x	y	z
x	0.203	0.000	0.000
y	0.000	0.203	0.000
z	0.000	0.000	-0.406

Polar
3z²-r²	-0.812
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	10.386	0.000	0.000
y	0.000	10.386	0.000
z	0.000	0.000	8.682

<r²> (average value of r²) Å²

<r²>	87.696
(<r²>)^1/2	9.365

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYP/CEP-121G

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-121G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)