CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-129.092709
Energy at 298.15K	-129.103246
HF Energy	-128.593791
Nuclear repulsion energy	135.770449

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2750	2613	29.89
2	A₁	2732	2596	3.66
3	A₁	2027	1926	9.88
4	A₁	1198	1138	4.64
5	A₁	1022	971	0.00
6	A₁	823	782	1.43
7	A₁	723	687	0.58
8	A₂	1505	1430	0.00
9	A₂	864	821	0.00
10	B₁	1991	1892	0.00
11	B₁	1038	986	0.00
12	B₁	784	745	0.00
13	B₁	622	591	0.00
14	B₂	2719	2584	0.00
15	B₂	1704	1619	0.00
16	B₂	812	772	0.00
17	B₂	732	696	0.00
18	B₂	499	475	0.00
19	E	2728	2592	95.40
19	E	2728	2592	95.40
20	E	1993	1894	20.57
20	E	1993	1894	20.57
21	E	1572	1494	89.54
21	E	1572	1494	89.54
22	E	1105	1051	2.38
22	E	1105	1051	2.38
23	E	954	907	13.54
23	E	954	907	13.54
24	E	905	860	16.89
24	E	905	860	16.89
25	E	816	775	0.07
25	E	816	775	0.07
26	E	647	615	10.65
26	E	647	615	10.65
27	E	591	562	3.23
27	E	591	562	3.23

Unscaled Zero Point Vibrational Energy (zpe) 23582.3 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 22410.3 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 MP2/6-311G*

A	B	C
0.23452	0.23452	0.16472

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.987
H2	0.000	0.000	2.170
B3	0.000	1.269	-0.143
B4	1.269	0.000	-0.143
B5	0.000	-1.269	-0.143
B6	-1.269	0.000	-0.143
H7	0.000	2.447	-0.011
H8	2.447	0.000	-0.011
H9	0.000	-2.447	-0.011
H10	-2.447	0.000	-0.011
H11	0.949	0.949	-1.049
H12	0.949	-0.949	-1.049
H13	-0.949	-0.949	-1.049
H14	-0.949	0.949	-1.049

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1826	1.6993	1.6993	1.6993	1.6993	2.6431	2.6431	2.6431	2.6431	2.4386	2.4386	2.4386	2.4386
H2	1.1826		2.6380	2.6380	2.6380	2.6380	3.2781	3.2781	3.2781	3.2781	3.4873	3.4873	3.4873	3.4873
B3	1.6993	2.6380		1.7949	2.5383	1.7949	1.1856	2.7600	3.7189	2.7600	1.3506	2.5771	2.5771	1.3506
B4	1.6993	2.6380	1.7949		1.7949	2.5383	2.7600	1.1856	2.7600	3.7189	1.3506	1.3506	2.5771	2.5771
B5	1.6993	2.6380	2.5383	1.7949		1.7949	3.7189	2.7600	1.1856	2.7600	2.5771	1.3506	1.3506	2.5771
B6	1.6993	2.6380	1.7949	2.5383	1.7949		2.7600	3.7189	2.7600	1.1856	2.5771	2.5771	1.3506	1.3506
H7	2.6431	3.2781	1.1856	2.7600	3.7189	2.7600		3.4611	4.8948	3.4611	2.0550	3.6759	3.6759	2.0550
H8	2.6431	3.2781	2.7600	1.1856	2.7600	3.7189	3.4611		3.4611	4.8948	2.0550	2.0550	3.6759	3.6759
H9	2.6431	3.2781	3.7189	2.7600	1.1856	2.7600	4.8948	3.4611		3.4611	3.6759	2.0550	2.0550	3.6759
H10	2.6431	3.2781	2.7600	3.7189	2.7600	1.1856	3.4611	4.8948	3.4611		3.6759	3.6759	2.0550	2.0550
H11	2.4386	3.4873	1.3506	1.3506	2.5771	2.5771	2.0550	2.0550	3.6759	3.6759		1.8978	2.6839	1.8978
H12	2.4386	3.4873	2.5771	1.3506	1.3506	2.5771	3.6759	2.0550	2.0550	3.6759	1.8978		1.8978	2.6839
H13	2.4386	3.4873	2.5771	2.5771	1.3506	1.3506	3.6759	3.6759	2.0550	2.0550	2.6839	1.8978		1.8978
H14	2.4386	3.4873	1.3506	2.5771	2.5771	1.3506	2.0550	3.6759	3.6759	2.0550	1.8978	2.6839	1.8978

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.121	B1	B3	B6	58.121
B1	B3	H7	131.942	B1	B3	H11	105.607
B1	B3	H14	105.607	B1	B4	B3	58.121
B1	B4	B5	58.121	B1	B4	H11	105.607
B1	B4	H12	105.607	B1	B5	B6	58.121
B1	B5	H9	131.942	B1	B5	H12	105.607
B1	B5	H13	105.607	B1	B6	H10	131.942
B1	B6	H13	105.607	B1	B6	H14	105.607
B2	B1	B3	131.679	B2	B1	B4	131.679
B2	B1	B5	131.679	B2	B1	B6	131.679
B3	B1	B4	63.757	B3	B1	B5	96.641
B3	B1	B6	63.757	B3	B4	B5	90.000
B3	B4	H8	134.646	B3	B4	H11	48.358
B3	B4	H12	109.215	B3	B6	B5	90.000
B3	B6	H10	134.646	B3	B6	H13	109.215
B3	B6	H14	48.358	B3	H11	B4	83.283
B3	H14	B6	83.283	B4	B1	B5	63.757
B4	B1	B6	96.641	B4	B3	B6	90.000
B4	B3	H7	134.646	B4	B3	H11	48.358
B4	B3	H14	109.215	B4	B5	B6	90.000
B4	B5	H9	134.646	B4	B5	H12	48.358
B4	B5	H13	109.215	B4	H12	B5	83.283
B5	B1	B6	63.757	B5	B4	H8	134.646
B5	B4	H11	109.215	B5	B4	H12	48.358
B5	B6	H10	134.646	B5	B6	H13	48.358
B5	B6	H14	109.215	B5	H13	B6	83.283
B6	B3	H7	134.646	B6	B3	H11	109.215
B6	B3	H14	48.358	B6	B5	H9	134.646
B6	B5	H12	109.215	B6	B5	H13	48.358
H7	B3	H11	108.071	H7	B3	H14	108.071
H8	B4	H11	108.071	H8	B4	H12	108.071
H9	B5	H12	108.071	H9	B5	H13	108.071
H10	B6	H13	108.071	H10	B6	H14	108.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)