CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-129.140700
Energy at 298.15K	-129.151214
HF Energy	-128.591497
Nuclear repulsion energy	134.998021

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=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2764	2679	29.85
2	A₁	2747	2662	7.45
3	A₁	2014	1952	17.72
4	A₁	1167	1131	3.16
5	A₁	1010	978	0.20
6	A₁	816	791	1.94
7	A₁	721	698	0.06
8	A₂	1512	1466	0.00
9	A₂	860	834	0.00
10	B₁	1976	1915	0.00
11	B₁	1032	1000	0.00
12	B₁	780	756	0.00
13	B₁	621	602	0.00
14	B₂	2732	2648	0.00
15	B₂	1713	1660	0.00
16	B₂	799	774	0.00
17	B₂	722	700	0.00
18	B₂	485	470	0.00
19	E	2742	2658	103.77
19	E	2742	2658	103.77
20	E	1975	1914	24.15
20	E	1975	1914	24.15
21	E	1578	1529	91.93
21	E	1578	1529	91.93
22	E	1083	1050	5.20
22	E	1083	1050	5.20
23	E	950	921	15.39
23	E	950	921	15.39
24	E	897	870	16.46
24	E	897	870	16.46
25	E	804	780	0.00
25	E	804	780	0.00
26	E	641	622	11.03
26	E	641	622	11.03
27	E	584	566	4.58
27	E	584	566	4.58

Unscaled Zero Point Vibrational Energy (zpe) 23490.1 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 22766.6 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 MP2=FULL/aug-cc-pVDZ

A	B	C
0.23154	0.23154	0.16265

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.995
H2	0.000	0.000	2.183
B3	0.000	1.278	-0.145
B4	1.278	0.000	-0.145
B5	0.000	-1.278	-0.145
B6	-1.278	0.000	-0.145
H7	0.000	2.462	-0.016
H8	2.462	0.000	-0.016
H9	0.000	-2.462	-0.016
H10	-2.462	0.000	-0.016
H11	0.948	0.948	-1.051
H12	0.948	-0.948	-1.051
H13	-0.948	-0.948	-1.051
H14	-0.948	0.948	-1.051

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1876	1.7129	1.7129	1.7129	1.7129	2.6613	2.6613	2.6613	2.6613	2.4460	2.4460	2.4460	2.4460
H2	1.1876		2.6555	2.6555	2.6555	2.6555	3.3008	3.3008	3.3008	3.3008	3.5004	3.5004	3.5004	3.5004
B3	1.7129	2.6555		1.8080	2.5569	1.8080	1.1901	2.7767	3.7422	2.7767	1.3523	2.5837	2.5837	1.3523
B4	1.7129	2.6555	1.8080		1.8080	2.5569	2.7767	1.1901	2.7767	3.7422	1.3523	1.3523	2.5837	2.5837
B5	1.7129	2.6555	2.5569	1.8080		1.8080	3.7422	2.7767	1.1901	2.7767	2.5837	1.3523	1.3523	2.5837
B6	1.7129	2.6555	1.8080	2.5569	1.8080		2.7767	3.7422	2.7767	1.1901	2.5837	2.5837	1.3523	1.3523
H7	2.6613	3.3008	1.1901	2.7767	3.7422	2.7767		3.4812	4.9231	3.4812	2.0640	3.6867	3.6867	2.0640
H8	2.6613	3.3008	2.7767	1.1901	2.7767	3.7422	3.4812		3.4812	4.9231	2.0640	2.0640	3.6867	3.6867
H9	2.6613	3.3008	3.7422	2.7767	1.1901	2.7767	4.9231	3.4812		3.4812	3.6867	2.0640	2.0640	3.6867
H10	2.6613	3.3008	2.7767	3.7422	2.7767	1.1901	3.4812	4.9231	3.4812		3.6867	3.6867	2.0640	2.0640
H11	2.4460	3.5004	1.3523	1.3523	2.5837	2.5837	2.0640	2.0640	3.6867	3.6867		1.8955	2.6806	1.8955
H12	2.4460	3.5004	2.5837	1.3523	1.3523	2.5837	3.6867	2.0640	2.0640	3.6867	1.8955		1.8955	2.6806
H13	2.4460	3.5004	2.5837	2.5837	1.3523	1.3523	3.6867	3.6867	2.0640	2.0640	2.6806	1.8955		1.8955
H14	2.4460	3.5004	1.3523	2.5837	2.5837	1.3523	2.0640	3.6867	3.6867	2.0640	1.8955	2.6806	1.8955

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.145	B1	B3	B6	58.145
B1	B3	H7	132.083	B1	B3	H11	105.273
B1	B3	H14	105.273	B1	B4	B3	58.145
B1	B4	B5	58.145	B1	B4	H11	105.273
B1	B4	H12	105.273	B1	B5	B6	58.145
B1	B5	H9	132.083	B1	B5	H12	105.273
B1	B5	H13	105.273	B1	B6	H10	132.083
B1	B6	H13	105.273	B1	B6	H14	105.273
B2	B1	B3	131.722	B2	B1	B4	131.722
B2	B1	B5	131.722	B2	B1	B6	131.722
B3	B1	B4	63.710	B3	B1	B5	96.556
B3	B1	B6	63.710	B3	B4	B5	90.000
B3	B4	H8	134.666	B3	B4	H11	48.049
B3	B4	H12	108.824	B3	B6	B5	90.000
B3	B6	H10	134.666	B3	B6	H13	108.824
B3	B6	H14	48.049	B3	H11	B4	83.902
B3	H14	B6	83.902	B4	B1	B5	63.710
B4	B1	B6	96.556	B4	B3	B6	90.000
B4	B3	H7	134.666	B4	B3	H11	48.049
B4	B3	H14	108.824	B4	B5	B6	90.000
B4	B5	H9	134.666	B4	B5	H12	48.049
B4	B5	H13	108.824	B4	H12	B5	83.902
B5	B1	B6	63.710	B5	B4	H8	134.666
B5	B4	H11	108.824	B5	B4	H12	48.049
B5	B6	H10	134.666	B5	B6	H13	48.049
B5	B6	H14	108.824	B5	H13	B6	83.902
B6	B3	H7	134.666	B6	B3	H11	108.824
B6	B3	H14	48.049	B6	B5	H9	134.666
B6	B5	H12	108.824	B6	B5	H13	48.049
H7	B3	H11	108.387	H7	B3	H14	108.387
H8	B4	H11	108.387	H8	B4	H12	108.387
H9	B5	H12	108.387	H9	B5	H13	108.387
H10	B6	H13	108.387	H10	B6	H14	108.387

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)