CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-128.834970
Energy at 298.15K	-128.845384
HF Energy	-128.492423
Nuclear repulsion energy	134.355099

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2776	2656	35.78
2	A₁	2761	2642	9.91
3	A₁	1955	1871	27.95
4	A₁	1233	1180	12.00
5	A₁	1022	978	0.02
6	A₁	805	771	2.53
7	A₁	722	691	0.69
8	A₂	1406	1345	0.00
9	A₂	806	771	0.00
10	B₁	1910	1828	0.00
11	B₁	1060	1014	0.00
12	B₁	750	717	0.00
13	B₁	661	633	0.00
14	B₂	2750	2631	0.00
15	B₂	1686	1613	0.00
16	B₂	804	769	0.00
17	B₂	729	697	0.00
18	B₂	454	434	0.00
19	E	2757	2638	89.10
19	E	2757	2638	89.10
20	E	1915	1832	24.59
20	E	1915	1832	24.59
21	E	1534	1467	103.47
21	E	1534	1467	103.47
22	E	1138	1089	7.44
22	E	1138	1089	7.44
23	E	944	904	9.41
23	E	944	904	9.41
24	E	921	881	23.97
24	E	921	881	23.97
25	E	794	759	0.19
25	E	794	759	0.19
26	E	626	599	26.49
26	E	626	599	26.49
27	E	567	543	6.07
27	E	567	543	6.07

Unscaled Zero Point Vibrational Energy (zpe) 23340.6 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 22332.3 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 MP2/6-31G

A	B	C
0.22982	0.22982	0.15988

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

Geometric Data calculated at MP2/6-31G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.982
H2	0.000	0.000	2.166
B3	0.000	1.291	-0.147
B4	1.291	0.000	-0.147
B5	0.000	-1.291	-0.147
B6	-1.291	0.000	-0.147
H7	0.000	2.467	0.014
H8	2.467	0.000	0.014
H9	0.000	-2.467	0.014
H10	-2.467	0.000	0.014
H11	0.967	0.967	-1.047
H12	0.967	-0.967	-1.047
H13	-0.967	-0.967	-1.047
H14	-0.967	0.967	-1.047

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1847	1.7149	1.7149	1.7149	1.7149	2.6500	2.6500	2.6500	2.6500	2.4463	2.4463	2.4463	2.4463
H2	1.1847		2.6495	2.6495	2.6495	2.6495	3.2739	3.2739	3.2739	3.2739	3.4920	3.4920	3.4920	3.4920
B3	1.7149	2.6495		1.8254	2.5815	1.8254	1.1874	2.7890	3.7613	2.7890	1.3597	2.6153	2.6153	1.3597
B4	1.7149	2.6495	1.8254		1.8254	2.5815	2.7890	1.1874	2.7890	3.7613	1.3597	1.3597	2.6153	2.6153
B5	1.7149	2.6495	2.5815	1.8254		1.8254	3.7613	2.7890	1.1874	2.7890	2.6153	1.3597	1.3597	2.6153
B6	1.7149	2.6495	1.8254	2.5815	1.8254		2.7890	3.7613	2.7890	1.1874	2.6153	2.6153	1.3597	1.3597
H7	2.6500	3.2739	1.1874	2.7890	3.7613	2.7890		3.4890	4.9342	3.4890	2.0764	3.7217	3.7217	2.0764
H8	2.6500	3.2739	2.7890	1.1874	2.7890	3.7613	3.4890		3.4890	4.9342	2.0764	2.0764	3.7217	3.7217
H9	2.6500	3.2739	3.7613	2.7890	1.1874	2.7890	4.9342	3.4890		3.4890	3.7217	2.0764	2.0764	3.7217
H10	2.6500	3.2739	2.7890	3.7613	2.7890	1.1874	3.4890	4.9342	3.4890		3.7217	3.7217	2.0764	2.0764
H11	2.4463	3.4920	1.3597	1.3597	2.6153	2.6153	2.0764	2.0764	3.7217	3.7217		1.9334	2.7342	1.9334
H12	2.4463	3.4920	2.6153	1.3597	1.3597	2.6153	3.7217	2.0764	2.0764	3.7217	1.9334		1.9334	2.7342
H13	2.4463	3.4920	2.6153	2.6153	1.3597	1.3597	3.7217	3.7217	2.0764	2.0764	2.7342	1.9334		1.9334
H14	2.4463	3.4920	1.3597	2.6153	2.6153	1.3597	2.0764	3.7217	3.7217	2.0764	1.9334	2.7342	1.9334

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.845	B1	B3	B6	57.845
B1	B3	H7	131.000	B1	B3	H11	104.846
B1	B3	H14	104.846	B1	B4	B3	57.845
B1	B4	B5	57.845	B1	B4	H11	104.846
B1	B4	H12	104.846	B1	B5	B6	57.845
B1	B5	H9	131.000	B1	B5	H12	104.846
B1	B5	H13	104.846	B1	B6	H10	131.000
B1	B6	H13	104.846	B1	B6	H14	104.846
B2	B1	B3	131.179	B2	B1	B4	131.179
B2	B1	B5	131.179	B2	B1	B6	131.179
B3	B1	B4	64.310	B3	B1	B5	97.642
B3	B1	B6	64.310	B3	B4	B5	90.000
B3	B4	H8	134.470	B3	B4	H11	47.835
B3	B4	H12	109.525	B3	B6	B5	90.000
B3	B6	H10	134.470	B3	B6	H13	109.525
B3	B6	H14	47.835	B3	H11	B4	84.330
B3	H14	B6	84.330	B4	B1	B5	64.310
B4	B1	B6	97.642	B4	B3	B6	90.000
B4	B3	H7	134.470	B4	B3	H11	47.835
B4	B3	H14	109.525	B4	B5	B6	90.000
B4	B5	H9	134.470	B4	B5	H12	47.835
B4	B5	H13	109.525	B4	H12	B5	84.330
B5	B1	B6	64.310	B5	B4	H8	134.470
B5	B4	H11	109.525	B5	B4	H12	47.835
B5	B6	H10	134.470	B5	B6	H13	47.835
B5	B6	H14	109.525	B5	H13	B6	84.330
B6	B3	H7	134.470	B6	B3	H11	109.525
B6	B3	H14	47.835	B6	B5	H9	134.470
B6	B5	H12	109.525	B6	B5	H13	47.835
H7	B3	H11	109.035	H7	B3	H14	109.035
H8	B4	H11	109.035	H8	B4	H12	109.035
H9	B5	H12	109.035	H9	B5	H13	109.035
H10	B6	H13	109.035	H10	B6	H14	109.035

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)