CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/Def2TZVPP

	hartrees
Energy at 0K	-129.344257
Energy at 298.15K	-129.354854
HF Energy	-128.626630
Nuclear repulsion energy	136.748178

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 MP2=FULL/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2780	2780	28.96
2	A₁	2763	2763	5.03
3	A₁	2023	2023	11.65
4	A₁	1171	1171	3.06
5	A₁	1010	1010	0.24
6	A₁	830	830	2.01
7	A₁	730	730	0.09
8	A₂	1520	1520	0.00
9	A₂	896	896	0.00
10	B₁	1983	1983	0.00
11	B₁	1045	1045	0.00
12	B₁	791	791	0.00
13	B₁	623	623	0.00
14	B₂	2751	2751	0.00
15	B₂	1720	1720	0.00
16	B₂	825	825	0.00
17	B₂	735	735	0.00
18	B₂	495	495	0.00
19	E	2759	2759	96.00
19	E	2759	2759	96.00
20	E	1984	1984	20.34
20	E	1984	1984	20.34
21	E	1584	1584	83.39
21	E	1584	1584	83.39
22	E	1089	1089	4.03
22	E	1089	1089	4.03
23	E	964	964	17.67
23	E	964	964	17.67
24	E	914	914	13.41
24	E	914	914	13.41
25	E	816	816	0.01
25	E	816	816	0.01
26	E	657	657	10.52
26	E	657	657	10.52
27	E	604	604	3.06
27	E	604	604	3.06

Unscaled Zero Point Vibrational Energy (zpe) 23715.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23715.5 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 MP2=FULL/Def2TZVPP

A	B	C
0.23773	0.23773	0.16698

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

Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.981
H2	0.000	0.000	2.154
B3	0.000	1.261	-0.143
B4	1.261	0.000	-0.143
B5	0.000	-1.261	-0.143
B6	-1.261	0.000	-0.143
H7	0.000	2.430	-0.010
H8	2.430	0.000	-0.010
H9	0.000	-2.430	-0.010
H10	-2.430	0.000	-0.010
H11	0.939	0.939	-1.039
H12	0.939	-0.939	-1.039
H13	-0.939	-0.939	-1.039
H14	-0.939	0.939	-1.039

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1733	1.6895	1.6895	1.6895	1.6895	2.6244	2.6244	2.6244	2.6244	2.4169	2.4169	2.4169	2.4169
H2	1.1733		2.6209	2.6209	2.6209	2.6209	3.2541	3.2541	3.2541	3.2541	3.4580	3.4580	3.4580	3.4580
B3	1.6895	2.6209		1.7836	2.5224	1.7836	1.1766	2.7412	3.6938	2.7412	1.3368	2.5539	2.5539	1.3368
B4	1.6895	2.6209	1.7836		1.7836	2.5224	2.7412	1.1766	2.7412	3.6938	1.3368	1.3368	2.5539	2.5539
B5	1.6895	2.6209	2.5224	1.7836		1.7836	3.6938	2.7412	1.1766	2.7412	2.5539	1.3368	1.3368	2.5539
B6	1.6895	2.6209	1.7836	2.5224	1.7836		2.7412	3.6938	2.7412	1.1766	2.5539	2.5539	1.3368	1.3368
H7	2.6244	3.2541	1.1766	2.7412	3.6938	2.7412		3.4368	4.8604	3.4368	2.0407	3.6454	3.6454	2.0407
H8	2.6244	3.2541	2.7412	1.1766	2.7412	3.6938	3.4368		3.4368	4.8604	2.0407	2.0407	3.6454	3.6454
H9	2.6244	3.2541	3.6938	2.7412	1.1766	2.7412	4.8604	3.4368		3.4368	3.6454	2.0407	2.0407	3.6454
H10	2.6244	3.2541	2.7412	3.6938	2.7412	1.1766	3.4368	4.8604	3.4368		3.6454	3.6454	2.0407	2.0407
H11	2.4169	3.4580	1.3368	1.3368	2.5539	2.5539	2.0407	2.0407	3.6454	3.6454		1.8773	2.6549	1.8773
H12	2.4169	3.4580	2.5539	1.3368	1.3368	2.5539	3.6454	2.0407	2.0407	3.6454	1.8773		1.8773	2.6549
H13	2.4169	3.4580	2.5539	2.5539	1.3368	1.3368	3.6454	3.6454	2.0407	2.0407	2.6549	1.8773		1.8773
H14	2.4169	3.4580	1.3368	2.5539	2.5539	1.3368	2.0407	3.6454	3.6454	2.0407	1.8773	2.6549	1.8773

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.140	B1	B3	B6	58.140
B1	B3	H7	131.779	B1	B3	H11	105.406
B1	B3	H14	105.406	B1	B4	B3	58.140
B1	B4	B5	58.140	B1	B4	H11	105.406
B1	B4	H12	105.406	B1	B5	B6	58.140
B1	B5	H9	131.779	B1	B5	H12	105.406
B1	B5	H13	105.406	B1	B6	H10	131.779
B1	B6	H13	105.406	B1	B6	H14	105.406
B2	B1	B3	131.714	B2	B1	B4	131.714
B2	B1	B5	131.714	B2	B1	B6	131.714
B3	B1	B4	63.720	B3	B1	B5	96.573
B3	B1	B6	63.720	B3	B4	B5	90.000
B3	B4	H8	134.632	B3	B4	H11	48.156
B3	B4	H12	109.020	B3	B6	B5	90.000
B3	B6	H10	134.632	B3	B6	H13	109.020
B3	B6	H14	48.156	B3	H11	B4	83.688
B3	H14	B6	83.688	B4	B1	B5	63.720
B4	B1	B6	96.573	B4	B3	B6	90.000
B4	B3	H7	134.632	B4	B3	H11	48.156
B4	B3	H14	109.020	B4	B5	B6	90.000
B4	B5	H9	134.632	B4	B5	H12	48.156
B4	B5	H13	109.020	B4	H12	B5	83.688
B5	B1	B6	63.720	B5	B4	H8	134.632
B5	B4	H11	109.020	B5	B4	H12	48.156
B5	B6	H10	134.632	B5	B6	H13	48.156
B5	B6	H14	109.020	B5	H13	B6	83.688
B6	B3	H7	134.632	B6	B3	H11	109.020
B6	B3	H14	48.156	B6	B5	H9	134.632
B6	B5	H12	109.020	B6	B5	H13	48.156
H7	B3	H11	108.399	H7	B3	H14	108.399
H8	B4	H11	108.399	H8	B4	H12	108.399
H9	B5	H12	108.399	H9	B5	H13	108.399
H10	B6	H13	108.399	H10	B6	H14	108.399

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP2=FULL/Def2TZVPP

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: MP2=FULL/Def2TZVPP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)