CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-128.842572
Energy at 298.15K	-128.852990
HF Energy	-128.492440
Nuclear repulsion energy	134.405991

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2778	2639	36.64
2	A₁	2763	2625	8.79
3	A₁	1956	1858	27.67
4	A₁	1233	1172	11.99
5	A₁	1022	971	0.02
6	A₁	806	765	2.54
7	A₁	722	686	0.69
8	A₂	1407	1336	0.00
9	A₂	807	766	0.00
10	B₁	1911	1815	0.00
11	B₁	1060	1007	0.00
12	B₁	750	712	0.00
13	B₁	661	628	0.00
14	B₂	2751	2613	0.00
15	B₂	1686	1602	0.00
16	B₂	804	764	0.00
17	B₂	729	693	0.00
18	B₂	454	432	0.00
19	E	2758	2621	88.70
19	E	2758	2621	88.70
20	E	1915	1820	24.34
20	E	1915	1820	24.34
21	E	1534	1457	103.02
21	E	1534	1457	103.02
22	E	1138	1081	7.38
22	E	1138	1081	7.38
23	E	945	898	8.64
23	E	945	898	8.64
24	E	922	876	24.55
24	E	922	876	24.55
25	E	795	755	0.17
25	E	795	755	0.17
26	E	626	595	26.45
26	E	626	595	26.45
27	E	568	540	6.02
27	E	568	540	6.02

Unscaled Zero Point Vibrational Energy (zpe) 23349.8 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 22184.7 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/6-31G

A	B	C
0.23001	0.23001	0.16002

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

Geometric Data calculated at MP2=FULL/6-31G

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	2.166
B3	0.000	1.290	-0.147
B4	1.290	0.000	-0.147
B5	0.000	-1.290	-0.147
B6	-1.290	0.000	-0.147
H7	0.000	2.466	0.014
H8	2.466	0.000	0.014
H9	0.000	-2.466	0.014
H10	-2.466	0.000	0.014
H11	0.966	0.966	-1.047
H12	0.966	-0.966	-1.047
H13	-0.966	-0.966	-1.047
H14	-0.966	0.966	-1.047

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1845	1.7141	1.7141	1.7141	1.7141	2.6492	2.6492	2.6492	2.6492	2.4455	2.4455	2.4455	2.4455
H2	1.1845		2.6485	2.6485	2.6485	2.6485	3.2730	3.2730	3.2730	3.2730	3.4911	3.4911	3.4911	3.4911
B3	1.7141	2.6485		1.8246	2.5803	1.8246	1.1872	2.7881	3.7600	2.7881	1.3593	2.6142	2.6142	1.3593
B4	1.7141	2.6485	1.8246		1.8246	2.5803	2.7881	1.1872	2.7881	3.7600	1.3593	1.3593	2.6142	2.6142
B5	1.7141	2.6485	2.5803	1.8246		1.8246	3.7600	2.7881	1.1872	2.7881	2.6142	1.3593	1.3593	2.6142
B6	1.7141	2.6485	1.8246	2.5803	1.8246		2.7881	3.7600	2.7881	1.1872	2.6142	2.6142	1.3593	1.3593
H7	2.6492	3.2730	1.1872	2.7881	3.7600	2.7881		3.4880	4.9328	3.4880	2.0760	3.7204	3.7204	2.0760
H8	2.6492	3.2730	2.7881	1.1872	2.7881	3.7600	3.4880		3.4880	4.9328	2.0760	2.0760	3.7204	3.7204
H9	2.6492	3.2730	3.7600	2.7881	1.1872	2.7881	4.9328	3.4880		3.4880	3.7204	2.0760	2.0760	3.7204
H10	2.6492	3.2730	2.7881	3.7600	2.7881	1.1872	3.4880	4.9328	3.4880		3.7204	3.7204	2.0760	2.0760
H11	2.4455	3.4911	1.3593	1.3593	2.6142	2.6142	2.0760	2.0760	3.7204	3.7204		1.9323	2.7327	1.9323
H12	2.4455	3.4911	2.6142	1.3593	1.3593	2.6142	3.7204	2.0760	2.0760	3.7204	1.9323		1.9323	2.7327
H13	2.4455	3.4911	2.6142	2.6142	1.3593	1.3593	3.7204	3.7204	2.0760	2.0760	2.7327	1.9323		1.9323
H14	2.4455	3.4911	1.3593	2.6142	2.6142	1.3593	2.0760	3.7204	3.7204	2.0760	1.9323	2.7327	1.9323

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.844	B1	B3	B6	57.844
B1	B3	H7	131.007	B1	B3	H11	104.852
B1	B3	H14	104.852	B1	B4	B3	57.844
B1	B4	B5	57.844	B1	B4	H11	104.852
B1	B4	H12	104.852	B1	B5	B6	57.844
B1	B5	H9	131.007	B1	B5	H12	104.852
B1	B5	H13	104.852	B1	B6	H10	131.007
B1	B6	H13	104.852	B1	B6	H14	104.852
B2	B1	B3	131.177	B2	B1	B4	131.177
B2	B1	B5	131.177	B2	B1	B6	131.177
B3	B1	B4	64.312	B3	B1	B5	97.646
B3	B1	B6	64.312	B3	B4	B5	90.000
B3	B4	H8	134.470	B3	B4	H11	47.845
B3	B4	H12	109.515	B3	B6	B5	90.000
B3	B6	H10	134.470	B3	B6	H13	109.515
B3	B6	H14	47.845	B3	H11	B4	84.310
B3	H14	B6	84.310	B4	B1	B5	64.312
B4	B1	B6	97.646	B4	B3	B6	90.000
B4	B3	H7	134.470	B4	B3	H11	47.845
B4	B3	H14	109.515	B4	B5	B6	90.000
B4	B5	H9	134.470	B4	B5	H12	47.845
B4	B5	H13	109.515	B4	H12	B5	84.310
B5	B1	B6	64.312	B5	B4	H8	134.470
B5	B4	H11	109.515	B5	B4	H12	47.845
B5	B6	H10	134.470	B5	B6	H13	47.845
B5	B6	H14	109.515	B5	H13	B6	84.310
B6	B3	H7	134.470	B6	B3	H11	109.515
B6	B3	H14	47.845	B6	B5	H9	134.470
B6	B5	H12	109.515	B6	B5	H13	47.845
H7	B3	H11	109.034	H7	B3	H14	109.034
H8	B4	H11	109.034	H8	B4	H12	109.034
H9	B5	H12	109.034	H9	B5	H13	109.034
H10	B6	H13	109.034	H10	B6	H14	109.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP2=FULL/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=FULL/6-31G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)