CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-129.176968
Energy at 298.15K	-129.187444
HF Energy	-128.588472
Nuclear repulsion energy	134.314989

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 CCSD=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2741	2741	26.17
2	A₁	2725	2725	19.19
3	A₁	2024	2024	27.34
4	A₁	1178	1178	4.22
5	A₁	1023	1023	0.71
6	A₁	824	824	2.34
7	A₁	717	717	0.11
8	A₂	1484	1484	0.00
9	A₂	845	845	0.00
10	B₁	1978	1978	0.00
11	B₁	1045	1045	0.00
12	B₁	767	767	0.00
13	B₁	611	611	0.00
14	B₂	2714	2714	0.00
15	B₂	1724	1724	0.00
16	B₂	804	804	0.00
17	B₂	715	715	0.00
18	B₂	477	477	0.00
19	E	2723	2723	109.23
19	E	2723	2723	109.23
20	E	1981	1981	35.28
20	E	1981	1981	35.28
21	E	1583	1583	115.45
21	E	1583	1583	115.45
22	E	1091	1091	7.58
22	E	1091	1091	7.58
23	E	954	954	9.93
23	E	954	954	9.93
24	E	907	907	27.56
24	E	907	907	27.56
25	E	803	803	0.21
25	E	803	803	0.21
26	E	641	641	17.22
26	E	641	641	17.22
27	E	575	575	2.43
27	E	575	575	2.43

Unscaled Zero Point Vibrational Energy (zpe) 23456.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23456.3 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 CCSD=FULL/cc-pVDZ

A	B	C
0.22950	0.22950	0.16041

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.991
H2	0.000	0.000	2.186
B3	0.000	1.287	-0.145
B4	1.287	0.000	-0.145
B5	0.000	-1.287	-0.145
B6	-1.287	0.000	-0.145
H7	0.000	2.476	-0.010
H8	2.476	0.000	-0.010
H9	0.000	-2.476	-0.010
H10	-2.476	0.000	-0.010
H11	0.959	0.959	-1.050
H12	0.959	-0.959	-1.050
H13	-0.959	-0.959	-1.050
H14	-0.959	0.959	-1.050

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1954	1.7169	1.7169	1.7169	1.7169	2.6712	2.6712	2.6712	2.6712	2.4500	2.4500	2.4500	2.4500
H2	1.1954		2.6633	2.6633	2.6633	2.6633	3.3104	3.3104	3.3104	3.3104	3.5086	3.5086	3.5086	3.5086
B3	1.7169	2.6633		1.8204	2.5744	1.8204	1.1968	2.7942	3.7660	2.7942	1.3584	2.6040	2.6040	1.3584
B4	1.7169	2.6633	1.8204		1.8204	2.5744	2.7942	1.1968	2.7942	3.7660	1.3584	1.3584	2.6040	2.6040
B5	1.7169	2.6633	2.5744	1.8204		1.8204	3.7660	2.7942	1.1968	2.7942	2.6040	1.3584	1.3584	2.6040
B6	1.7169	2.6633	1.8204	2.5744	1.8204		2.7942	3.7660	2.7942	1.1968	2.6040	2.6040	1.3584	1.3584
H7	2.6712	3.3104	1.1968	2.7942	3.7660	2.7942		3.5022	4.9528	3.5022	2.0743	3.7146	3.7146	2.0743
H8	2.6712	3.3104	2.7942	1.1968	2.7942	3.7660	3.5022		3.5022	4.9528	2.0743	2.0743	3.7146	3.7146
H9	2.6712	3.3104	3.7660	2.7942	1.1968	2.7942	4.9528	3.5022		3.5022	3.7146	2.0743	2.0743	3.7146
H10	2.6712	3.3104	2.7942	3.7660	2.7942	1.1968	3.5022	4.9528	3.5022		3.7146	3.7146	2.0743	2.0743
H11	2.4500	3.5086	1.3584	1.3584	2.6040	2.6040	2.0743	2.0743	3.7146	3.7146		1.9172	2.7114	1.9172
H12	2.4500	3.5086	2.6040	1.3584	1.3584	2.6040	3.7146	2.0743	2.0743	3.7146	1.9172		1.9172	2.7114
H13	2.4500	3.5086	2.6040	2.6040	1.3584	1.3584	3.7146	3.7146	2.0743	2.0743	2.7114	1.9172		1.9172
H14	2.4500	3.5086	1.3584	2.6040	2.6040	1.3584	2.0743	3.7146	3.7146	2.0743	1.9172	2.7114	1.9172

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.985	B1	B3	B6	57.985
B1	B3	H7	132.104	B1	B3	H11	105.030
B1	B3	H14	105.030	B1	B4	B3	57.985
B1	B4	B5	57.985	B1	B4	H11	105.030
B1	B4	H12	105.030	B1	B5	B6	57.985
B1	B5	H9	132.104	B1	B5	H12	105.030
B1	B5	H13	105.030	B1	B6	H10	132.104
B1	B6	H13	105.030	B1	B6	H14	105.030
B2	B1	B3	131.433	B2	B1	B4	131.433
B2	B1	B5	131.433	B2	B1	B6	131.433
B3	B1	B4	64.029	B3	B1	B5	97.133
B3	B1	B6	64.029	B3	B4	B5	90.000
B3	B4	H8	134.637	B3	B4	H11	47.929
B3	B4	H12	109.146	B3	B6	B5	90.000
B3	B6	H10	134.637	B3	B6	H13	109.146
B3	B6	H14	47.929	B3	H11	B4	84.142
B3	H14	B6	84.142	B4	B1	B5	64.029
B4	B1	B6	97.133	B4	B3	B6	90.000
B4	B3	H7	134.637	B4	B3	H11	47.929
B4	B3	H14	109.146	B4	B5	B6	90.000
B4	B5	H9	134.637	B4	B5	H12	47.929
B4	B5	H13	109.146	B4	H12	B5	84.142
B5	B1	B6	64.029	B5	B4	H8	134.637
B5	B4	H11	109.146	B5	B4	H12	47.929
B5	B6	H10	134.637	B5	B6	H13	47.929
B5	B6	H14	109.146	B5	H13	B6	84.142
B6	B3	H7	134.637	B6	B3	H11	109.146
B6	B3	H14	47.929	B6	B5	H9	134.637
B6	B5	H12	109.146	B6	B5	H13	47.929
H7	B3	H11	108.380	H7	B3	H14	108.380
H8	B4	H11	108.380	H8	B4	H12	108.380
H9	B5	H12	108.380	H9	B5	H13	108.380
H10	B6	H13	108.380	H10	B6	H14	108.380

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)