CCCBDB calculation results Page

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

Energy calculated at CISD/6-311+G(3df,2p)

	hartrees
Energy at 0K	-129.176245
Energy at 298.15K	-129.186945
HF Energy	-128.621489
Nuclear repulsion energy	136.485230

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 CISD/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2797	2579	17.78
2	A₁	2781	2563	34.70
3	A₁	2065	1903	23.14
4	A₁	1224	1128	3.12
5	A₁	1055	972	0.62
6	A₁	847	781	2.66
7	A₁	743	685	0.17
8	A₂	1524	1405	0.00
9	A₂	886	817	0.00
10	B₁	2012	1854	0.00
11	B₁	1086	1001	0.00
12	B₁	786	724	0.00
13	B₁	634	584	0.00
14	B₂	2776	2559	0.00
15	B₂	1771	1632	0.00
16	B₂	848	782	0.00
17	B₂	735	678	0.00
18	B₂	496	457	0.00
19	E	2784	2567	120.24
19	E	2784	2567	120.24
20	E	2017	1859	31.46
20	E	2017	1859	31.46
21	E	1626	1499	121.74
21	E	1626	1499	121.74
22	E	1133	1045	8.66
22	E	1133	1045	8.66
23	E	987	910	17.28
23	E	987	910	17.28
24	E	949	874	28.59
24	E	949	874	28.59
25	E	826	762	0.12
25	E	826	762	0.12
26	E	668	616	21.36
26	E	668	616	21.36
27	E	599	552	2.03
27	E	599	552	2.03

Unscaled Zero Point Vibrational Energy (zpe) 24122.8 cm^-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 22236.4 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 CISD/6-311+G(3df,2p)

A	B	C
0.23695	0.23695	0.16568

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

Geometric Data calculated at CISD/6-311+G(3df,2p)

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.977
H2	0.000	0.000	2.151
B3	0.000	1.266	-0.143
B4	1.266	0.000	-0.143
B5	0.000	-1.266	-0.143
B6	-1.266	0.000	-0.143
H7	0.000	2.434	-0.009
H8	2.434	0.000	-0.009
H9	0.000	-2.434	-0.009
H10	-2.434	0.000	-0.009
H11	0.948	0.948	-1.032
H12	0.948	-0.948	-1.032
H13	-0.948	-0.948	-1.032
H14	-0.948	0.948	-1.032

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1739	1.6907	1.6907	1.6907	1.6907	2.6257	2.6257	2.6257	2.6257	2.4147	2.4147	2.4147	2.4147
H2	1.1739		2.6204	2.6204	2.6204	2.6204	3.2538	3.2538	3.2538	3.2538	3.4531	3.4531	3.4531	3.4531
B3	1.6907	2.6204		1.7910	2.5329	1.7910	1.1748	2.7466	3.7024	2.7466	1.3375	2.5674	2.5674	1.3375
B4	1.6907	2.6204	1.7910		1.7910	2.5329	2.7466	1.1748	2.7466	3.7024	1.3375	1.3375	2.5674	2.5674
B5	1.6907	2.6204	2.5329	1.7910		1.7910	3.7024	2.7466	1.1748	2.7466	2.5674	1.3375	1.3375	2.5674
B6	1.6907	2.6204	1.7910	2.5329	1.7910		2.7466	3.7024	2.7466	1.1748	2.5674	2.5674	1.3375	1.3375
H7	2.6257	3.2538	1.1748	2.7466	3.7024	2.7466		3.4415	4.8670	3.4415	2.0373	3.6577	3.6577	2.0373
H8	2.6257	3.2538	2.7466	1.1748	2.7466	3.7024	3.4415		3.4415	4.8670	2.0373	2.0373	3.6577	3.6577
H9	2.6257	3.2538	3.7024	2.7466	1.1748	2.7466	4.8670	3.4415		3.4415	3.6577	2.0373	2.0373	3.6577
H10	2.6257	3.2538	2.7466	3.7024	2.7466	1.1748	3.4415	4.8670	3.4415		3.6577	3.6577	2.0373	2.0373
H11	2.4147	3.4531	1.3375	1.3375	2.5674	2.5674	2.0373	2.0373	3.6577	3.6577		1.8960	2.6814	1.8960
H12	2.4147	3.4531	2.5674	1.3375	1.3375	2.5674	3.6577	2.0373	2.0373	3.6577	1.8960		1.8960	2.6814
H13	2.4147	3.4531	2.5674	2.5674	1.3375	1.3375	3.6577	3.6577	2.0373	2.0373	2.6814	1.8960		1.8960
H14	2.4147	3.4531	1.3375	2.5674	2.5674	1.3375	2.0373	3.6577	3.6577	2.0373	1.8960	2.6814	1.8960

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.018	B1	B3	B6	58.018
B1	B3	H7	131.953	B1	B3	H11	105.165
B1	B3	H14	105.165	B1	B4	B3	58.018
B1	B4	B5	58.018	B1	B4	H11	105.165
B1	B4	H12	105.165	B1	B5	B6	58.018
B1	B5	H9	131.953	B1	B5	H12	105.165
B1	B5	H13	105.165	B1	B6	H10	131.953
B1	B6	H13	105.165	B1	B6	H14	105.165
B2	B1	B3	131.492	B2	B1	B4	131.492
B2	B1	B5	131.492	B2	B1	B6	131.492
B3	B1	B4	63.965	B3	B1	B5	97.016
B3	B1	B6	63.965	B3	B4	B5	90.000
B3	B4	H8	134.627	B3	B4	H11	47.969
B3	B4	H12	109.442	B3	B6	B5	90.000
B3	B6	H10	134.627	B3	B6	H13	109.442
B3	B6	H14	47.969	B3	H11	B4	84.061
B3	H14	B6	84.061	B4	B1	B5	63.965
B4	B1	B6	97.016	B4	B3	B6	90.000
B4	B3	H7	134.627	B4	B3	H11	47.969
B4	B3	H14	109.442	B4	B5	B6	90.000
B4	B5	H9	134.627	B4	B5	H12	47.969
B4	B5	H13	109.442	B4	H12	B5	84.061
B5	B1	B6	63.965	B5	B4	H8	134.627
B5	B4	H11	109.442	B5	B4	H12	47.969
B5	B6	H10	134.627	B5	B6	H13	47.969
B5	B6	H14	109.442	B5	H13	B6	84.061
B6	B3	H7	134.627	B6	B3	H11	109.442
B6	B3	H14	47.969	B6	B5	H9	134.627
B6	B5	H12	109.442	B6	B5	H13	47.969
H7	B3	H11	108.199	H7	B3	H14	108.199
H8	B4	H11	108.199	H8	B4	H12	108.199
H9	B5	H12	108.199	H9	B5	H13	108.199
H10	B6	H13	108.199	H10	B6	H14	108.199

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: CISD/6-311+G(3df,2p)

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: CISD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)