CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-129.214859
Energy at 298.15K	-129.225352
HF Energy	-128.609423
Nuclear repulsion energy	135.241328

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 QCISD/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2734	2609	25.94
2	A₁	2720	2595	19.29
3	A₁	2002	1910	22.90
4	A₁	1204	1149	3.86
5	A₁	1027	980	0.36
6	A₁	821	783	2.34
7	A₁	720	687	0.18
8	A₂	1478	1410	0.00
9	A₂	844	805	0.00
10	B₁	1952	1863	0.00
11	B₁	1053	1004	0.00
12	B₁	764	729	0.00
13	B₁	612	584	0.00
14	B₂	2711	2587	0.00
15	B₂	1718	1640	0.00
16	B₂	810	773	0.00
17	B₂	718	685	0.00
18	B₂	481	458	0.00
19	E	2719	2595	105.42
19	E	2719	2595	105.42
20	E	1957	1867	29.70
20	E	1957	1867	29.70
21	E	1580	1507	108.77
21	E	1580	1507	108.77
22	E	1110	1059	7.21
22	E	1110	1059	7.21
23	E	950	906	13.20
23	E	950	906	13.20
24	E	912	870	26.23
24	E	912	870	26.23
25	E	804	767	0.13
25	E	804	767	0.13
26	E	638	609	18.74
26	E	638	609	18.74
27	E	575	549	2.61
27	E	575	549	2.61

Unscaled Zero Point Vibrational Energy (zpe) 23429.5 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 22354.1 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 QCISD/6-311G**

A	B	C
0.23271	0.23271	0.16242

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.983
H2	0.000	0.000	2.165
B3	0.000	1.280	-0.144
B4	1.280	0.000	-0.144
B5	0.000	-1.280	-0.144
B6	-1.280	0.000	-0.144
H7	0.000	2.456	-0.008
H8	2.456	0.000	-0.008
H9	0.000	-2.456	-0.008
H10	-2.456	0.000	-0.008
H11	0.956	0.956	-1.041
H12	0.956	-0.956	-1.041
H13	-0.956	-0.956	-1.041
H14	-0.956	0.956	-1.041

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1821	1.7050	1.7050	1.7050	1.7050	2.6482	2.6482	2.6482	2.6482	2.4336	2.4336	2.4336	2.4336
H2	1.1821		2.6398	2.6398	2.6398	2.6398	3.2790	3.2790	3.2790	3.2790	3.4791	3.4791	3.4791	3.4791
B3	1.7050	2.6398		1.8097	2.5592	1.8097	1.1843	2.7727	3.7381	2.7727	1.3501	2.5913	2.5913	1.3501
B4	1.7050	2.6398	1.8097		1.8097	2.5592	2.7727	1.1843	2.7727	3.7381	1.3501	1.3501	2.5913	2.5913
B5	1.7050	2.6398	2.5592	1.8097		1.8097	3.7381	2.7727	1.1843	2.7727	2.5913	1.3501	1.3501	2.5913
B6	1.7050	2.6398	1.8097	2.5592	1.8097		2.7727	3.7381	2.7727	1.1843	2.5913	2.5913	1.3501	1.3501
H7	2.6482	3.2790	1.1843	2.7727	3.7381	2.7727		3.4733	4.9120	3.4733	2.0572	3.6907	3.6907	2.0572
H8	2.6482	3.2790	2.7727	1.1843	2.7727	3.7381	3.4733		3.4733	4.9120	2.0572	2.0572	3.6907	3.6907
H9	2.6482	3.2790	3.7381	2.7727	1.1843	2.7727	4.9120	3.4733		3.4733	3.6907	2.0572	2.0572	3.6907
H10	2.6482	3.2790	2.7727	3.7381	2.7727	1.1843	3.4733	4.9120	3.4733		3.6907	3.6907	2.0572	2.0572
H11	2.4336	3.4791	1.3501	1.3501	2.5913	2.5913	2.0572	2.0572	3.6907	3.6907		1.9114	2.7032	1.9114
H12	2.4336	3.4791	2.5913	1.3501	1.3501	2.5913	3.6907	2.0572	2.0572	3.6907	1.9114		1.9114	2.7032
H13	2.4336	3.4791	2.5913	2.5913	1.3501	1.3501	3.6907	3.6907	2.0572	2.0572	2.7032	1.9114		1.9114
H14	2.4336	3.4791	1.3501	2.5913	2.5913	1.3501	2.0572	3.6907	3.6907	2.0572	1.9114	2.7032	1.9114

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.948	B1	B3	B6	57.948
B1	B3	H7	132.021	B1	B3	H11	105.010
B1	B3	H14	105.010	B1	B4	B3	57.948
B1	B4	B5	57.948	B1	B4	H11	105.010
B1	B4	H12	105.010	B1	B5	B6	57.948
B1	B5	H9	132.021	B1	B5	H12	105.010
B1	B5	H13	105.010	B1	B6	H10	132.021
B1	B6	H13	105.010	B1	B6	H14	105.010
B2	B1	B3	131.365	B2	B1	B4	131.365
B2	B1	B5	131.365	B2	B1	B6	131.365
B3	B1	B4	64.104	B3	B1	B5	97.269
B3	B1	B6	64.104	B3	B4	B5	90.000
B3	B4	H8	134.620	B3	B4	H11	47.919
B3	B4	H12	109.323	B3	B6	B5	90.000
B3	B6	H10	134.620	B3	B6	H13	109.323
B3	B6	H14	47.919	B3	H11	B4	84.161
B3	H14	B6	84.161	B4	B1	B5	64.104
B4	B1	B6	97.269	B4	B3	B6	90.000
B4	B3	H7	134.620	B4	B3	H11	47.919
B4	B3	H14	109.323	B4	B5	B6	90.000
B4	B5	H9	134.620	B4	B5	H12	47.919
B4	B5	H13	109.323	B4	H12	B5	84.161
B5	B1	B6	64.104	B5	B4	H8	134.620
B5	B4	H11	109.323	B5	B4	H12	47.919
B5	B6	H10	134.620	B5	B6	H13	47.919
B5	B6	H14	109.323	B5	H13	B6	84.161
B6	B3	H7	134.620	B6	B3	H11	109.323
B6	B3	H14	47.919	B6	B5	H9	134.620
B6	B5	H12	109.323	B6	B5	H13	47.919
H7	B3	H11	108.350	H7	B3	H14	108.350
H8	B4	H11	108.350	H8	B4	H12	108.350
H9	B5	H12	108.350	H9	B5	H13	108.350
H10	B6	H13	108.350	H10	B6	H14	108.350

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)