CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-128.167326
Energy at 298.15K	-128.177820
HF Energy	-127.821255
Nuclear repulsion energy	134.591244

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2817	2690	31.14
2	A₁	2788	2662	0.59
3	A₁	1959	1870	22.82
4	A₁	1245	1189	14.61
5	A₁	1031	985	0.04
6	A₁	805	768	3.30
7	A₁	733	700	0.09
8	A₂	1432	1367	0.00
9	A₂	801	765	0.00
10	B₁	1905	1819	0.00
11	B₁	1066	1018	0.00
12	B₁	760	726	0.00
13	B₁	656	626	0.00
14	B₂	2776	2651	0.00
15	B₂	1715	1638	0.00
16	B₂	811	774	0.00
17	B₂	739	706	0.00
18	B₂	464	443	0.00
19	E	2783	2657	64.50
19	E	2783	2657	64.50
20	E	1915	1828	23.54
20	E	1915	1828	23.54
21	E	1559	1489	100.63
21	E	1559	1489	100.63
22	E	1149	1097	9.22
22	E	1149	1097	9.22
23	E	951	908	5.62
23	E	951	908	5.62
24	E	925	883	28.95
24	E	925	883	28.95
25	E	808	771	0.19
25	E	808	771	0.19
26	E	636	607	25.22
26	E	636	607	25.22
27	E	574	548	2.18
27	E	574	548	2.18

Unscaled Zero Point Vibrational Energy (zpe) 23550.2 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 22485.7 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/3-21G

A	B	C
0.23042	0.23042	0.16055

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.983
H2	0.000	0.000	2.166
B3	0.000	1.289	-0.145
B4	1.289	0.000	-0.145
B5	0.000	-1.289	-0.145
B6	-1.289	0.000	-0.145
H7	0.000	2.466	0.007
H8	2.466	0.000	0.007
H9	0.000	-2.466	0.007
H10	-2.466	0.000	0.007
H11	0.950	0.950	-1.052
H12	0.950	-0.950	-1.052
H13	-0.950	-0.950	-1.052
H14	-0.950	0.950	-1.052

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1832	1.7131	1.7131	1.7131	1.7131	2.6523	2.6523	2.6523	2.6523	2.4381	2.4381	2.4381	2.4381
H2	1.1832		2.6465	2.6465	2.6465	2.6465	3.2777	3.2777	3.2777	3.2777	3.4869	3.4869	3.4869	3.4869
B3	1.7131	2.6465		1.8233	2.5786	1.8233	1.1869	2.7872	3.7587	2.7872	1.3562	2.5960	2.5960	1.3562
B4	1.7131	2.6465	1.8233		1.8233	2.5786	2.7872	1.1869	2.7872	3.7587	1.3562	1.3562	2.5960	2.5960
B5	1.7131	2.6465	2.5786	1.8233		1.8233	3.7587	2.7872	1.1869	2.7872	2.5960	1.3562	1.3562	2.5960
B6	1.7131	2.6465	1.8233	2.5786	1.8233		2.7872	3.7587	2.7872	1.1869	2.5960	2.5960	1.3562	1.3562
H7	2.6523	3.2777	1.1869	2.7872	3.7587	2.7872		3.4879	4.9327	3.4879	2.0791	3.7008	3.7008	2.0791
H8	2.6523	3.2777	2.7872	1.1869	2.7872	3.7587	3.4879		3.4879	4.9327	2.0791	2.0791	3.7008	3.7008
H9	2.6523	3.2777	3.7587	2.7872	1.1869	2.7872	4.9327	3.4879		3.4879	3.7008	2.0791	2.0791	3.7008
H10	2.6523	3.2777	2.7872	3.7587	2.7872	1.1869	3.4879	4.9327	3.4879		3.7008	3.7008	2.0791	2.0791
H11	2.4381	3.4869	1.3562	1.3562	2.5960	2.5960	2.0791	2.0791	3.7008	3.7008		1.9002	2.6873	1.9002
H12	2.4381	3.4869	2.5960	1.3562	1.3562	2.5960	3.7008	2.0791	2.0791	3.7008	1.9002		1.9002	2.6873
H13	2.4381	3.4869	2.5960	2.5960	1.3562	1.3562	3.7008	3.7008	2.0791	2.0791	2.6873	1.9002		1.9002
H14	2.4381	3.4869	1.3562	2.5960	2.5960	1.3562	2.0791	3.7008	3.7008	2.0791	1.9002	2.6873	1.9002

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.847	B1	B3	B6	57.847
B1	B3	H7	131.440	B1	B3	H11	104.586
B1	B3	H14	104.586	B1	B4	B3	57.847
B1	B4	B5	57.847	B1	B4	H11	104.586
B1	B4	H12	104.586	B1	B5	B6	57.847
B1	B5	H9	131.440	B1	B5	H12	104.586
B1	B5	H13	104.586	B1	B6	H10	131.440
B1	B6	H13	104.586	B1	B6	H14	104.586
B2	B1	B3	131.182	B2	B1	B4	131.182
B2	B1	B5	131.182	B2	B1	B6	131.182
B3	B1	B4	64.306	B3	B1	B5	97.636
B3	B1	B6	64.306	B3	B4	B5	90.000
B3	B4	H8	134.528	B3	B4	H11	47.762
B3	B4	H12	108.573	B3	B6	B5	90.000
B3	B6	H10	134.528	B3	B6	H13	108.573
B3	B6	H14	47.762	B3	H11	B4	84.477
B3	H14	B6	84.477	B4	B1	B5	64.306
B4	B1	B6	97.636	B4	B3	B6	90.000
B4	B3	H7	134.528	B4	B3	H11	47.762
B4	B3	H14	108.573	B4	B5	B6	90.000
B4	B5	H9	134.528	B4	B5	H12	47.762
B4	B5	H13	108.573	B4	H12	B5	84.477
B5	B1	B6	64.306	B5	B4	H8	134.528
B5	B4	H11	108.573	B5	B4	H12	47.762
B5	B6	H10	134.528	B5	B6	H13	47.762
B5	B6	H14	108.573	B5	H13	B6	84.477
B6	B3	H7	134.528	B6	B3	H11	108.573
B6	B3	H14	47.762	B6	B5	H9	134.528
B6	B5	H12	108.573	B6	B5	H13	47.762
H7	B3	H11	109.504	H7	B3	H14	109.504
H8	B4	H11	109.504	H8	B4	H12	109.504
H9	B5	H12	109.504	H9	B5	H13	109.504
H10	B6	H13	109.504	H10	B6	H14	109.504

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)