CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-129.289751
Energy at 298.15K	-129.300442
HF Energy	-128.599396
Nuclear repulsion energy	136.757179

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2807	2807	23.36
2	A₁	2791	2791	5.81
3	A₁	2057	2057	13.41
4	A₁	1216	1216	3.51
5	A₁	1043	1043	0.65
6	A₁	851	851	2.18
7	A₁	746	746	0.10
8	A₂	1518	1518	0.00
9	A₂	898	898	0.00
10	B₁	2008	2008	0.00
11	B₁	1065	1065	0.00
12	B₁	800	800	0.00
13	B₁	612	612	0.00
14	B₂	2778	2778	0.00
15	B₂	1741	1741	0.00
16	B₂	835	835	0.00
17	B₂	739	739	0.00
18	B₂	509	509	0.00
19	E	2788	2788	75.83
19	E	2788	2788	75.83
20	E	2012	2012	23.20
20	E	2012	2012	23.20
21	E	1600	1600	93.06
21	E	1600	1600	93.06
22	E	1124	1124	3.95
22	E	1124	1124	3.95
23	E	979	979	12.56
23	E	979	979	12.56
24	E	937	937	22.34
24	E	937	937	22.34
25	E	836	836	0.26
25	E	836	836	0.26
26	E	671	671	16.60
26	E	671	671	16.60
27	E	611	611	1.21
27	E	611	611	1.21

Unscaled Zero Point Vibrational Energy (zpe) 24064.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24064.8 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/6-31G(2df,p)

A	B	C
0.23790	0.23790	0.16688

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

Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.979
H2	0.000	0.000	2.152
B3	0.000	1.262	-0.140
B4	1.262	0.000	-0.140
B5	0.000	-1.262	-0.140
B6	-1.262	0.000	-0.140
H7	0.000	2.433	-0.019
H8	2.433	0.000	-0.019
H9	0.000	-2.433	-0.019
H10	-2.433	0.000	-0.019
H11	0.937	0.937	-1.041
H12	0.937	-0.937	-1.041
H13	-0.937	-0.937	-1.041
H14	-0.937	0.937	-1.041

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1736	1.6863	1.6863	1.6863	1.6863	2.6293	2.6293	2.6293	2.6293	2.4154	2.4154	2.4154	2.4154
H2	1.1736		2.6168	2.6168	2.6168	2.6168	3.2609	3.2609	3.2609	3.2609	3.4572	3.4572	3.4572	3.4572
B3	1.6863	2.6168		1.7841	2.5231	1.7841	1.1772	2.7429	3.6961	2.7429	1.3395	2.5538	2.5538	1.3395
B4	1.6863	2.6168	1.7841		1.7841	2.5231	2.7429	1.1772	2.7429	3.6961	1.3395	1.3395	2.5538	2.5538
B5	1.6863	2.6168	2.5231	1.7841		1.7841	3.6961	2.7429	1.1772	2.7429	2.5538	1.3395	1.3395	2.5538
B6	1.6863	2.6168	1.7841	2.5231	1.7841		2.7429	3.6961	2.7429	1.1772	2.5538	2.5538	1.3395	1.3395
H7	2.6293	3.2609	1.1772	2.7429	3.6961	2.7429		3.4401	4.8651	3.4401	2.0392	3.6434	3.6434	2.0392
H8	2.6293	3.2609	2.7429	1.1772	2.7429	3.6961	3.4401		3.4401	4.8651	2.0392	2.0392	3.6434	3.6434
H9	2.6293	3.2609	3.6961	2.7429	1.1772	2.7429	4.8651	3.4401		3.4401	3.6434	2.0392	2.0392	3.6434
H10	2.6293	3.2609	2.7429	3.6961	2.7429	1.1772	3.4401	4.8651	3.4401		3.6434	3.6434	2.0392	2.0392
H11	2.4154	3.4572	1.3395	1.3395	2.5538	2.5538	2.0392	2.0392	3.6434	3.6434		1.8738	2.6499	1.8738
H12	2.4154	3.4572	2.5538	1.3395	1.3395	2.5538	3.6434	2.0392	2.0392	3.6434	1.8738		1.8738	2.6499
H13	2.4154	3.4572	2.5538	2.5538	1.3395	1.3395	3.6434	3.6434	2.0392	2.0392	2.6499	1.8738		1.8738
H14	2.4154	3.4572	1.3395	2.5538	2.5538	1.3395	2.0392	3.6434	3.6434	2.0392	1.8738	2.6499	1.8738

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.062	B1	B3	B6	58.062
B1	B3	H7	132.531	B1	B3	H11	105.356
B1	B3	H14	105.356	B1	B4	B3	58.062
B1	B4	B5	58.062	B1	B4	H11	105.356
B1	B4	H12	105.356	B1	B5	B6	58.062
B1	B5	H9	132.531	B1	B5	H12	105.356
B1	B5	H13	105.356	B1	B6	H10	132.531
B1	B6	H13	105.356	B1	B6	H14	105.356
B2	B1	B3	131.573	B2	B1	B4	131.573
B2	B1	B5	131.573	B2	B1	B6	131.573
B3	B1	B4	63.875	B3	B1	B5	96.854
B3	B1	B6	63.875	B3	B4	B5	90.000
B3	B4	H8	134.698	B3	B4	H11	48.243
B3	B4	H12	108.856	B3	B6	B5	90.000
B3	B6	H10	134.698	B3	B6	H13	108.856
B3	B6	H14	48.243	B3	H11	B4	83.514
B3	H14	B6	83.514	B4	B1	B5	63.875
B4	B1	B6	96.854	B4	B3	B6	90.000
B4	B3	H7	134.698	B4	B3	H11	48.243
B4	B3	H14	108.856	B4	B5	B6	90.000
B4	B5	H9	134.698	B4	B5	H12	48.243
B4	B5	H13	108.856	B4	H12	B5	83.514
B5	B1	B6	63.875	B5	B4	H8	134.698
B5	B4	H11	108.856	B5	B4	H12	48.243
B5	B6	H10	134.698	B5	B6	H13	48.243
B5	B6	H14	108.856	B5	H13	B6	83.514
B6	B3	H7	134.698	B6	B3	H11	108.856
B6	B3	H14	48.243	B6	B5	H9	134.698
B6	B5	H12	108.856	B6	B5	H13	48.243
H7	B3	H11	108.069	H7	B3	H14	108.069
H8	B4	H11	108.069	H8	B4	H12	108.069
H9	B5	H12	108.069	H9	B5	H13	108.069
H10	B6	H13	108.069	H10	B6	H14	108.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP3=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)