CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-129.248233
Energy at 298.15K	-129.258807
HF Energy	-128.624355
Nuclear repulsion energy	136.264334

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2771	2631	30.11
2	A₁	2755	2616	4.57
3	A₁	2027	1925	12.57
4	A₁	1167	1108	3.43
5	A₁	1011	960	0.31
6	A₁	825	783	2.07
7	A₁	725	688	0.06
8	A₂	1525	1448	0.00
9	A₂	884	840	0.00
10	B₁	1989	1888	0.00
11	B₁	1039	987	0.00
12	B₁	785	745	0.00
13	B₁	620	589	0.00
14	B₂	2742	2604	0.00
15	B₂	1719	1632	0.00
16	B₂	814	773	0.00
17	B₂	729	692	0.00
18	B₂	491	466	0.00
19	E	2750	2611	97.44
19	E	2750	2611	97.44
20	E	1990	1889	22.15
20	E	1990	1889	22.15
21	E	1586	1506	86.35
21	E	1586	1506	86.35
22	E	1085	1031	4.59
22	E	1085	1031	4.59
23	E	958	910	16.52
23	E	958	910	16.52
24	E	908	862	14.68
24	E	908	862	14.68
25	E	812	771	0.01
25	E	812	771	0.01
26	E	650	617	10.69
26	E	650	617	10.69
27	E	595	565	3.40
27	E	595	565	3.40

Unscaled Zero Point Vibrational Energy (zpe) 23641.8 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 22447.9 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/cc-pVTZ

A	B	C
0.23602	0.23602	0.16572

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

Geometric Data calculated at MP2/cc-pVTZ

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	2.162
B3	0.000	1.266	-0.143
B4	1.266	0.000	-0.143
B5	0.000	-1.266	-0.143
B6	-1.266	0.000	-0.143
H7	0.000	2.439	-0.013
H8	2.439	0.000	-0.013
H9	0.000	-2.439	-0.013
H10	-2.439	0.000	-0.013
H11	0.941	0.941	-1.042
H12	0.941	-0.941	-1.042
H13	-0.941	-0.941	-1.042
H14	-0.941	0.941	-1.042

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1772	1.6954	1.6954	1.6954	1.6954	2.6353	2.6353	2.6353	2.6353	2.4241	2.4241	2.4241	2.4241
H2	1.1772		2.6296	2.6296	2.6296	2.6296	3.2680	3.2680	3.2680	3.2680	3.4689	3.4689	3.4689	3.4689
B3	1.6954	2.6296		1.7907	2.5324	1.7907	1.1800	2.7512	3.7076	2.7512	1.3413	2.5620	2.5620	1.3413
B4	1.6954	2.6296	1.7907		1.7907	2.5324	2.7512	1.1800	2.7512	3.7076	1.3413	1.3413	2.5620	2.5620
B5	1.6954	2.6296	2.5324	1.7907		1.7907	3.7076	2.7512	1.1800	2.7512	2.5620	1.3413	1.3413	2.5620
B6	1.6954	2.6296	1.7907	2.5324	1.7907		2.7512	3.7076	2.7512	1.1800	2.5620	2.5620	1.3413	1.3413
H7	2.6353	3.2680	1.1800	2.7512	3.7076	2.7512		3.4494	4.8782	3.4494	2.0465	3.6560	3.6560	2.0465
H8	2.6353	3.2680	2.7512	1.1800	2.7512	3.7076	3.4494		3.4494	4.8782	2.0465	2.0465	3.6560	3.6560
H9	2.6353	3.2680	3.7076	2.7512	1.1800	2.7512	4.8782	3.4494		3.4494	3.6560	2.0465	2.0465	3.6560
H10	2.6353	3.2680	2.7512	3.7076	2.7512	1.1800	3.4494	4.8782	3.4494		3.6560	3.6560	2.0465	2.0465
H11	2.4241	3.4689	1.3413	1.3413	2.5620	2.5620	2.0465	2.0465	3.6560	3.6560		1.8815	2.6608	1.8815
H12	2.4241	3.4689	2.5620	1.3413	1.3413	2.5620	3.6560	2.0465	2.0465	3.6560	1.8815		1.8815	2.6608
H13	2.4241	3.4689	2.5620	2.5620	1.3413	1.3413	3.6560	3.6560	2.0465	2.0465	2.6608	1.8815		1.8815
H14	2.4241	3.4689	1.3413	2.5620	2.5620	1.3413	2.0465	3.6560	3.6560	2.0465	1.8815	2.6608	1.8815

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.122	B1	B3	B6	58.122
B1	B3	H7	132.013	B1	B3	H11	105.335
B1	B3	H14	105.335	B1	B4	B3	58.122
B1	B4	B5	58.122	B1	B4	H11	105.335
B1	B4	H12	105.335	B1	B5	B6	58.122
B1	B5	H9	132.013	B1	B5	H12	105.335
B1	B5	H13	105.335	B1	B6	H10	132.013
B1	B6	H13	105.335	B1	B6	H14	105.335
B2	B1	B3	131.681	B2	B1	B4	131.681
B2	B1	B5	131.681	B2	B1	B6	131.681
B3	B1	B4	63.756	B3	B1	B5	96.638
B3	B1	B6	63.756	B3	B4	B5	90.000
B3	B4	H8	134.654	B3	B4	H11	48.124
B3	B4	H12	108.926	B3	B6	B5	90.000
B3	B6	H10	134.654	B3	B6	H13	108.926
B3	B6	H14	48.124	B3	H11	B4	83.753
B3	H14	B6	83.753	B4	B1	B5	63.756
B4	B1	B6	96.638	B4	B3	B6	90.000
B4	B3	H7	134.654	B4	B3	H11	48.124
B4	B3	H14	108.926	B4	B5	B6	90.000
B4	B5	H9	134.654	B4	B5	H12	48.124
B4	B5	H13	108.926	B4	H12	B5	83.753
B5	B1	B6	63.756	B5	B4	H8	134.654
B5	B4	H11	108.926	B5	B4	H12	48.124
B5	B6	H10	134.654	B5	B6	H13	48.124
B5	B6	H14	108.926	B5	H13	B6	83.753
B6	B3	H7	134.654	B6	B3	H11	108.926
B6	B3	H14	48.124	B6	B5	H9	134.654
B6	B5	H12	108.926	B6	B5	H13	48.124
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: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)