CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-129.351407
Energy at 298.15K	-129.362029
HF Energy	-128.624520
Nuclear repulsion energy	136.800500

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2771	2636	25.89
2	A₁	2756	2622	8.22
3	A₁	2032	1933	12.24
4	A₁	1182	1125	3.14
5	A₁	1022	973	0.22
6	A₁	832	792	2.01
7	A₁	731	696	0.11
8	A₂	1532	1457	0.00
9	A₂	886	843	0.00
10	B₁	1985	1888	0.00
11	B₁	1033	983	0.00
12	B₁	791	753	0.00
13	B₁	617	587	0.00
14	B₂	2744	2611	0.00
15	B₂	1724	1641	0.00
16	B₂	826	786	0.00
17	B₂	737	701	0.00
18	B₂	496	471	0.00
19	E	2753	2619	97.34
19	E	2753	2619	97.34
20	E	1992	1895	19.70
20	E	1992	1895	19.70
21	E	1591	1514	82.65
21	E	1591	1514	82.65
22	E	1090	1037	3.42
22	E	1090	1037	3.42
23	E	964	917	15.94
23	E	964	917	15.94
24	E	912	867	15.25
24	E	912	867	15.25
25	E	815	775	0.01
25	E	815	775	0.01
26	E	656	625	11.28
26	E	656	625	11.28
27	E	605	576	2.53
27	E	605	576	2.53

Unscaled Zero Point Vibrational Energy (zpe) 23725.9 cm^-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 22572.8 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 MP2=FULL/aug-cc-pVTZ

A	B	C
0.23795	0.23795	0.16717

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

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

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.981
H2	0.000	0.000	2.155
B3	0.000	1.260	-0.142
B4	1.260	0.000	-0.142
B5	0.000	-1.260	-0.142
B6	-1.260	0.000	-0.142
H7	0.000	2.430	-0.014
H8	2.430	0.000	-0.014
H9	0.000	-2.430	-0.014
H10	-2.430	0.000	-0.014
H11	0.938	0.938	-1.040
H12	0.938	-0.938	-1.040
H13	-0.938	-0.938	-1.040
H14	-0.938	0.938	-1.040

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1741	1.6880	1.6880	1.6880	1.6880	2.6257	2.6257	2.6257	2.6257	2.4169	2.4169	2.4169	2.4169
H2	1.1741		2.6200	2.6200	2.6200	2.6200	3.2569	3.2569	3.2569	3.2569	3.4590	3.4590	3.4590	3.4590
B3	1.6880	2.6200		1.7823	2.5206	1.7823	1.1769	2.7405	3.6927	2.7405	1.3376	2.5525	2.5525	1.3376
B4	1.6880	2.6200	1.7823		1.7823	2.5206	2.7405	1.1769	2.7405	3.6927	1.3376	1.3376	2.5525	2.5525
B5	1.6880	2.6200	2.5206	1.7823		1.7823	3.6927	2.7405	1.1769	2.7405	2.5525	1.3376	1.3376	2.5525
B6	1.6880	2.6200	1.7823	2.5206	1.7823		2.7405	3.6927	2.7405	1.1769	2.5525	2.5525	1.3376	1.3376
H7	2.6257	3.2569	1.1769	2.7405	3.6927	2.7405		3.4368	4.8603	3.4368	2.0398	3.6433	3.6433	2.0398
H8	2.6257	3.2569	2.7405	1.1769	2.7405	3.6927	3.4368		3.4368	4.8603	2.0398	2.0398	3.6433	3.6433
H9	2.6257	3.2569	3.6927	2.7405	1.1769	2.7405	4.8603	3.4368		3.4368	3.6433	2.0398	2.0398	3.6433
H10	2.6257	3.2569	2.7405	3.6927	2.7405	1.1769	3.4368	4.8603	3.4368		3.6433	3.6433	2.0398	2.0398
H11	2.4169	3.4590	1.3376	1.3376	2.5525	2.5525	2.0398	2.0398	3.6433	3.6433		1.8750	2.6517	1.8750
H12	2.4169	3.4590	2.5525	1.3376	1.3376	2.5525	3.6433	2.0398	2.0398	3.6433	1.8750		1.8750	2.6517
H13	2.4169	3.4590	2.5525	2.5525	1.3376	1.3376	3.6433	3.6433	2.0398	2.0398	2.6517	1.8750		1.8750
H14	2.4169	3.4590	1.3376	2.5525	2.5525	1.3376	2.0398	3.6433	3.6433	2.0398	1.8750	2.6517	1.8750

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.133	B1	B3	B6	58.133
B1	B3	H7	132.021	B1	B3	H11	105.448
B1	B3	H14	105.448	B1	B4	B3	58.133
B1	B4	B5	58.133	B1	B4	H11	105.448
B1	B4	H12	105.448	B1	B5	B6	58.133
B1	B5	H9	132.021	B1	B5	H12	105.448
B1	B5	H13	105.448	B1	B6	H10	132.021
B1	B6	H13	105.448	B1	B6	H14	105.448
B2	B1	B3	131.701	B2	B1	B4	131.701
B2	B1	B5	131.701	B2	B1	B6	131.701
B3	B1	B4	63.733	B3	B1	B5	96.598
B3	B1	B6	63.733	B3	B4	B5	90.000
B3	B4	H8	134.657	B3	B4	H11	48.224
B3	B4	H12	108.963	B3	B6	B5	90.000
B3	B6	H10	134.657	B3	B6	H13	108.963
B3	B6	H14	48.224	B3	H11	B4	83.552
B3	H14	B6	83.552	B4	B1	B5	63.733
B4	B1	B6	96.598	B4	B3	B6	90.000
B4	B3	H7	134.657	B4	B3	H11	48.224
B4	B3	H14	108.963	B4	B5	B6	90.000
B4	B5	H9	134.657	B4	B5	H12	48.224
B4	B5	H13	108.963	B4	H12	B5	83.552
B5	B1	B6	63.733	B5	B4	H8	134.657
B5	B4	H11	108.963	B5	B4	H12	48.224
B5	B6	H10	134.657	B5	B6	H13	48.224
B5	B6	H14	108.963	B5	H13	B6	83.552
B6	B3	H7	134.657	B6	B3	H11	108.963
B6	B3	H14	48.224	B6	B5	H9	134.657
B6	B5	H12	108.963	B6	B5	H13	48.224
H7	B3	H11	108.256	H7	B3	H14	108.256
H8	B4	H11	108.256	H8	B4	H12	108.256
H9	B5	H12	108.256	H9	B5	H13	108.256
H10	B6	H13	108.256	H10	B6	H14	108.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

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

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)