CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-129.558355
Energy at 298.15K	-129.568916
HF Energy	-129.328723
Nuclear repulsion energy	136.494665

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 B2PLYP=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2745	2624	16.02
2	A₁	2732	2611	28.76
3	A₁	2014	1925	16.31
4	A₁	1179	1127	3.29
5	A₁	1020	975	0.29
6	A₁	823	787	2.07
7	A₁	722	690	0.21
8	A₂	1484	1419	0.00
9	A₂	872	833	0.00
10	B₁	1967	1880	0.00
11	B₁	1048	1002	0.00
12	B₁	771	737	0.00
13	B₁	627	599	0.00
14	B₂	2726	2605	0.00
15	B₂	1722	1646	0.00
16	B₂	818	782	0.00
17	B₂	724	692	0.00
18	B₂	483	461	0.00
19	E	2734	2613	106.56
19	E	2734	2613	106.56
20	E	1970	1882	24.48
20	E	1970	1882	24.48
21	E	1585	1515	86.30
21	E	1585	1515	86.30
22	E	1097	1048	4.09
22	E	1097	1048	4.09
23	E	957	914	16.03
23	E	957	914	16.03
24	E	921	880	18.67
24	E	921	880	18.67
25	E	807	771	0.00
25	E	807	771	0.00
26	E	645	617	16.33
26	E	645	617	16.33
27	E	593	566	1.67
27	E	593	566	1.67

Unscaled Zero Point Vibrational Energy (zpe) 23545.1 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 22504.4 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 B2PLYP=FULL/cc-pVTZ

A	B	C
0.23710	0.23710	0.16582

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.975
H2	0.000	0.000	2.151
B3	0.000	1.265	-0.144
B4	1.265	0.000	-0.144
B5	0.000	-1.265	-0.144
B6	-1.265	0.000	-0.144
H7	0.000	2.434	-0.005
H8	2.434	0.000	-0.005
H9	0.000	-2.434	-0.005
H10	-2.434	0.000	-0.005
H11	0.949	0.949	-1.034
H12	0.949	-0.949	-1.034
H13	-0.949	-0.949	-1.034
H14	-0.949	0.949	-1.034

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1758	1.6892	1.6892	1.6892	1.6892	2.6243	2.6243	2.6243	2.6243	2.4162	2.4162	2.4162	2.4162
H2	1.1758		2.6206	2.6206	2.6206	2.6206	3.2520	3.2520	3.2520	3.2520	3.4563	3.4563	3.4563	3.4563
B3	1.6892	2.6206		1.7896	2.5308	1.7896	1.1770	2.7470	3.7022	2.7470	1.3391	2.5682	2.5682	1.3391
B4	1.6892	2.6206	1.7896		1.7896	2.5308	2.7470	1.1770	2.7470	3.7022	1.3391	1.3391	2.5682	2.5682
B5	1.6892	2.6206	2.5308	1.7896		1.7896	3.7022	2.7470	1.1770	2.7470	2.5682	1.3391	1.3391	2.5682
B6	1.6892	2.6206	1.7896	2.5308	1.7896		2.7470	3.7022	2.7470	1.1770	2.5682	2.5682	1.3391	1.3391
H7	2.6243	3.2520	1.1770	2.7470	3.7022	2.7470		3.4425	4.8685	3.4425	2.0409	3.6610	3.6610	2.0409
H8	2.6243	3.2520	2.7470	1.1770	2.7470	3.7022	3.4425		3.4425	4.8685	2.0409	2.0409	3.6610	3.6610
H9	2.6243	3.2520	3.7022	2.7470	1.1770	2.7470	4.8685	3.4425		3.4425	3.6610	2.0409	2.0409	3.6610
H10	2.6243	3.2520	2.7470	3.7022	2.7470	1.1770	3.4425	4.8685	3.4425		3.6610	3.6610	2.0409	2.0409
H11	2.4162	3.4563	1.3391	1.3391	2.5682	2.5682	2.0409	2.0409	3.6610	3.6610		1.8975	2.6835	1.8975
H12	2.4162	3.4563	2.5682	1.3391	1.3391	2.5682	3.6610	2.0409	2.0409	3.6610	1.8975		1.8975	2.6835
H13	2.4162	3.4563	2.5682	2.5682	1.3391	1.3391	3.6610	3.6610	2.0409	2.0409	2.6835	1.8975		1.8975
H14	2.4162	3.4563	1.3391	2.5682	2.5682	1.3391	2.0409	3.6610	3.6610	2.0409	1.8975	2.6835	1.8975

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.015	B1	B3	B6	58.015
B1	B3	H7	131.761	B1	B3	H11	105.267
B1	B3	H14	105.267	B1	B4	B3	58.015
B1	B4	B5	58.015	B1	B4	H11	105.267
B1	B4	H12	105.267	B1	B5	B6	58.015
B1	B5	H9	131.761	B1	B5	H12	105.267
B1	B5	H13	105.267	B1	B6	H10	131.761
B1	B6	H13	105.267	B1	B6	H14	105.267
B2	B1	B3	131.486	B2	B1	B4	131.486
B2	B1	B5	131.486	B2	B1	B6	131.486
B3	B1	B4	63.971	B3	B1	B5	97.028
B3	B1	B6	63.971	B3	B4	B5	90.000
B3	B4	H8	134.604	B3	B4	H11	48.072
B3	B4	H12	109.498	B3	B6	B5	90.000
B3	B6	H10	134.604	B3	B6	H13	109.498
B3	B6	H14	48.072	B3	H11	B4	83.856
B3	H14	B6	83.856	B4	B1	B5	63.971
B4	B1	B6	97.028	B4	B3	B6	90.000
B4	B3	H7	134.604	B4	B3	H11	48.072
B4	B3	H14	109.498	B4	B5	B6	90.000
B4	B5	H9	134.604	B4	B5	H12	48.072
B4	B5	H13	109.498	B4	H12	B5	83.856
B5	B1	B6	63.971	B5	B4	H8	134.604
B5	B4	H11	109.498	B5	B4	H12	48.072
B5	B6	H10	134.604	B5	B6	H13	48.072
B5	B6	H14	109.498	B5	H13	B6	83.856
B6	B3	H7	134.604	B6	B3	H11	109.498
B6	B3	H14	48.072	B6	B5	H9	134.604
B6	B5	H12	109.498	B6	B5	H13	48.072
H7	B3	H11	108.241	H7	B3	H14	108.241
H8	B4	H11	108.241	H8	B4	H12	108.241
H9	B5	H12	108.241	H9	B5	H13	108.241
H10	B6	H13	108.241	H10	B6	H14	108.241

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)