CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-311+G(3df,2p)

	hartrees
Energy at 0K	-129.396530
Energy at 298.15K	-129.407167
HF Energy	-128.621192
Nuclear repulsion energy	136.592811

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 MP3=FULL/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2773	2773	32.79
2	A₁	2758	2758	10.25
3	A₁	2039	2039	15.95
4	A₁	1192	1192	3.10
5	A₁	1035	1035	0.32
6	A₁	835	835	2.24
7	A₁	735	735	0.15
8	A₂	1520	1520	0.00
9	A₂	886	886	0.00
10	B₁	1994	1994	0.00
11	B₁	1053	1053	0.00
12	B₁	788	788	0.00
13	B₁	625	625	0.00
14	B₂	2747	2747	0.00
15	B₂	1737	1737	0.00
16	B₂	830	830	0.00
17	B₂	733	733	0.00
18	B₂	498	498	0.00
19	E	2755	2755	104.93
19	E	2755	2755	104.93
20	E	1996	1996	23.12
20	E	1996	1996	23.12
21	E	1599	1599	96.58
21	E	1599	1599	96.58
22	E	1103	1103	4.73
22	E	1103	1103	4.73
23	E	967	967	16.60
23	E	967	967	16.60
24	E	927	927	21.26
24	E	927	927	21.26
25	E	821	821	0.08
25	E	821	821	0.08
26	E	659	659	14.95
26	E	659	659	14.95
27	E	602	602	2.29
27	E	602	602	2.29

Unscaled Zero Point Vibrational Energy (zpe) 23817.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23817.6 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 MP3=FULL/6-311+G(3df,2p)

A	B	C
0.23729	0.23729	0.16644

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

Geometric Data calculated at MP3=FULL/6-311+G(3df,2p)

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.980
H2	0.000	0.000	2.155
B3	0.000	1.263	-0.143
B4	1.263	0.000	-0.143
B5	0.000	-1.263	-0.143
B6	-1.263	0.000	-0.143
H7	0.000	2.433	-0.014
H8	2.433	0.000	-0.014
H9	0.000	-2.433	-0.014
H10	-2.433	0.000	-0.014
H11	0.945	0.945	-1.036
H12	0.945	-0.945	-1.036
H13	-0.945	-0.945	-1.036
H14	-0.945	0.945	-1.036

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1749	1.6901	1.6901	1.6901	1.6901	2.6287	2.6287	2.6287	2.6287	2.4192	2.4192	2.4192	2.4192
H2	1.1749		2.6223	2.6223	2.6223	2.6223	3.2601	3.2601	3.2601	3.2601	3.4600	3.4600	3.4600	3.4600
B3	1.6901	2.6223		1.7858	2.5255	1.7858	1.1774	2.7443	3.6981	2.7443	1.3386	2.5622	2.5622	1.3386
B4	1.6901	2.6223	1.7858		1.7858	2.5255	2.7443	1.1774	2.7443	3.6981	1.3386	1.3386	2.5622	2.5622
B5	1.6901	2.6223	2.5255	1.7858		1.7858	3.6981	2.7443	1.1774	2.7443	2.5622	1.3386	1.3386	2.5622
B6	1.6901	2.6223	1.7858	2.5255	1.7858		2.7443	3.6981	2.7443	1.1774	2.5622	2.5622	1.3386	1.3386
H7	2.6287	3.2601	1.1774	2.7443	3.6981	2.7443		3.4410	4.8663	3.4410	2.0375	3.6536	3.6536	2.0375
H8	2.6287	3.2601	2.7443	1.1774	2.7443	3.6981	3.4410		3.4410	4.8663	2.0375	2.0375	3.6536	3.6536
H9	2.6287	3.2601	3.6981	2.7443	1.1774	2.7443	4.8663	3.4410		3.4410	3.6536	2.0375	2.0375	3.6536
H10	2.6287	3.2601	2.7443	3.6981	2.7443	1.1774	3.4410	4.8663	3.4410		3.6536	3.6536	2.0375	2.0375
H11	2.4192	3.4600	1.3386	1.3386	2.5622	2.5622	2.0375	2.0375	3.6536	3.6536		1.8899	2.6728	1.8899
H12	2.4192	3.4600	2.5622	1.3386	1.3386	2.5622	3.6536	2.0375	2.0375	3.6536	1.8899		1.8899	2.6728
H13	2.4192	3.4600	2.5622	2.5622	1.3386	1.3386	3.6536	3.6536	2.0375	2.0375	2.6728	1.8899		1.8899
H14	2.4192	3.4600	1.3386	2.5622	2.5622	1.3386	2.0375	3.6536	3.6536	2.0375	1.8899	2.6728	1.8899

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.108	B1	B3	B6	58.108
B1	B3	H7	132.080	B1	B3	H11	105.435
B1	B3	H14	105.435	B1	B4	B3	58.108
B1	B4	B5	58.108	B1	B4	H11	105.435
B1	B4	H12	105.435	B1	B5	B6	58.108
B1	B5	H9	132.080	B1	B5	H12	105.435
B1	B5	H13	105.435	B1	B6	H10	132.080
B1	B6	H13	105.435	B1	B6	H14	105.435
B2	B1	B3	131.655	B2	B1	B4	131.655
B2	B1	B5	131.655	B2	B1	B6	131.655
B3	B1	B4	63.784	B3	B1	B5	96.690
B3	B1	B6	63.784	B3	B4	B5	90.000
B3	B4	H8	134.659	B3	B4	H11	48.161
B3	B4	H12	109.348	B3	B6	B5	90.000
B3	B6	H10	134.659	B3	B6	H13	109.348
B3	B6	H14	48.161	B3	H11	B4	83.678
B3	H14	B6	83.678	B4	B1	B5	63.784
B4	B1	B6	96.690	B4	B3	B6	90.000
B4	B3	H7	134.659	B4	B3	H11	48.161
B4	B3	H14	109.348	B4	B5	B6	90.000
B4	B5	H9	134.659	B4	B5	H12	48.161
B4	B5	H13	109.348	B4	H12	B5	83.678
B5	B1	B6	63.784	B5	B4	H8	134.659
B5	B4	H11	109.348	B5	B4	H12	48.161
B5	B6	H10	134.659	B5	B6	H13	48.161
B5	B6	H14	109.348	B5	H13	B6	83.678
B6	B3	H7	134.659	B6	B3	H11	109.348
B6	B3	H14	48.161	B6	B5	H9	134.659
B6	B5	H12	109.348	B6	B5	H13	48.161
H7	B3	H11	107.987	H7	B3	H14	107.987
H8	B4	H11	107.987	H8	B4	H12	107.987
H9	B5	H12	107.987	H9	B5	H13	107.987
H10	B6	H13	107.987	H10	B6	H14	107.987

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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: MP3=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)