CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-129.183366
Energy at 298.15K	-129.193929
HF Energy	-128.593629
Nuclear repulsion energy	135.980278

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2754	2608	29.53
2	A₁	2736	2591	3.54
3	A₁	2032	1924	9.07
4	A₁	1199	1135	4.66
5	A₁	1026	971	0.00
6	A₁	826	782	1.42
7	A₁	725	687	0.61
8	A₂	1508	1428	0.00
9	A₂	868	822	0.00
10	B₁	1997	1891	0.00
11	B₁	1039	984	0.00
12	B₁	788	746	0.00
13	B₁	623	590	0.00
14	B₂	2723	2579	0.00
15	B₂	1705	1615	0.00
16	B₂	814	771	0.00
17	B₂	736	697	0.00
18	B₂	503	476	0.00
19	E	2732	2587	94.36
19	E	2732	2587	94.36
20	E	1999	1893	19.67
20	E	1999	1893	19.67
21	E	1574	1490	87.94
21	E	1574	1490	87.94
22	E	1106	1048	2.12
22	E	1106	1048	2.12
23	E	958	907	12.74
23	E	958	907	12.74
24	E	909	861	17.40
24	E	909	861	17.40
25	E	820	777	0.05
25	E	820	777	0.05
26	E	650	615	10.37
26	E	650	615	10.37
27	E	595	564	3.23
27	E	595	564	3.23

Unscaled Zero Point Vibrational Energy (zpe) 23642.2 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 22391.5 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/6-311G*

A	B	C
0.23529	0.23529	0.16531

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.985
H2	0.000	0.000	2.167
B3	0.000	1.267	-0.143
B4	1.267	0.000	-0.143
B5	0.000	-1.267	-0.143
B6	-1.267	0.000	-0.143
H7	0.000	2.444	-0.010
H8	2.444	0.000	-0.010
H9	0.000	-2.444	-0.010
H10	-2.444	0.000	-0.010
H11	0.948	0.948	-1.049
H12	0.948	-0.948	-1.049
H13	-0.948	-0.948	-1.049
H14	-0.948	0.948	-1.049

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1820	1.6961	1.6961	1.6961	1.6961	2.6389	2.6389	2.6389	2.6389	2.4359	2.4359	2.4359	2.4359
H2	1.1820		2.6345	2.6345	2.6345	2.6345	3.2732	3.2732	3.2732	3.2732	3.4840	3.4840	3.4840	3.4840
B3	1.6961	2.6345		1.7913	2.5333	1.7913	1.1849	2.7560	3.7131	2.7560	1.3493	2.5737	2.5737	1.3493
B4	1.6961	2.6345	1.7913		1.7913	2.5333	2.7560	1.1849	2.7560	3.7131	1.3493	1.3493	2.5737	2.5737
B5	1.6961	2.6345	2.5333	1.7913		1.7913	3.7131	2.7560	1.1849	2.7560	2.5737	1.3493	1.3493	2.5737
B6	1.6961	2.6345	1.7913	2.5333	1.7913		2.7560	3.7131	2.7560	1.1849	2.5737	2.5737	1.3493	1.3493
H7	2.6389	3.2732	1.1849	2.7560	3.7131	2.7560		3.4564	4.8882	3.4564	2.0531	3.6720	3.6720	2.0531
H8	2.6389	3.2732	2.7560	1.1849	2.7560	3.7131	3.4564		3.4564	4.8882	2.0531	2.0531	3.6720	3.6720
H9	2.6389	3.2732	3.7131	2.7560	1.1849	2.7560	4.8882	3.4564		3.4564	3.6720	2.0531	2.0531	3.6720
H10	2.6389	3.2732	2.7560	3.7131	2.7560	1.1849	3.4564	4.8882	3.4564		3.6720	3.6720	2.0531	2.0531
H11	2.4359	3.4840	1.3493	1.3493	2.5737	2.5737	2.0531	2.0531	3.6720	3.6720		1.8961	2.6815	1.8961
H12	2.4359	3.4840	2.5737	1.3493	1.3493	2.5737	3.6720	2.0531	2.0531	3.6720	1.8961		1.8961	2.6815
H13	2.4359	3.4840	2.5737	2.5737	1.3493	1.3493	3.6720	3.6720	2.0531	2.0531	2.6815	1.8961		1.8961
H14	2.4359	3.4840	1.3493	2.5737	2.5737	1.3493	2.0531	3.6720	3.6720	2.0531	1.8961	2.6815	1.8961

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.127	B1	B3	B6	58.127
B1	B3	H7	131.874	B1	B3	H11	105.670
B1	B3	H14	105.670	B1	B4	B3	58.127
B1	B4	B5	58.127	B1	B4	H11	105.670
B1	B4	H12	105.670	B1	B5	B6	58.127
B1	B5	H9	131.874	B1	B5	H12	105.670
B1	B5	H13	105.670	B1	B6	H10	131.874
B1	B6	H13	105.670	B1	B6	H14	105.670
B2	B1	B3	131.689	B2	B1	B4	131.689
B2	B1	B5	131.689	B2	B1	B6	131.689
B3	B1	B4	63.747	B3	B1	B5	96.622
B3	B1	B6	63.747	B3	B4	B5	90.000
B3	B4	H8	134.640	B3	B4	H11	48.409
B3	B4	H12	109.263	B3	B6	B5	90.000
B3	B6	H10	134.640	B3	B6	H13	109.263
B3	B6	H14	48.409	B3	H11	B4	83.181
B3	H14	B6	83.181	B4	B1	B5	63.747
B4	B1	B6	96.622	B4	B3	B6	90.000
B4	B3	H7	134.640	B4	B3	H11	48.409
B4	B3	H14	109.263	B4	B5	B6	90.000
B4	B5	H9	134.640	B4	B5	H12	48.409
B4	B5	H13	109.263	B4	H12	B5	83.181
B5	B1	B6	63.747	B5	B4	H8	134.640
B5	B4	H11	109.263	B5	B4	H12	48.409
B5	B6	H10	134.640	B5	B6	H13	48.409
B5	B6	H14	109.263	B5	H13	B6	83.181
B6	B3	H7	134.640	B6	B3	H11	109.263
B6	B3	H14	48.409	B6	B5	H9	134.640
B6	B5	H12	109.263	B6	B5	H13	48.409
H7	B3	H11	108.051	H7	B3	H14	108.051
H8	B4	H11	108.051	H8	B4	H12	108.051
H9	B5	H12	108.051	H9	B5	H13	108.051
H10	B6	H13	108.051	H10	B6	H14	108.051

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP2=FULL/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=FULL/6-311G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)