CCCBDB calculation results Page

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

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-128.155901
Energy at 298.15K	-128.166419
HF Energy	-127.821578
Nuclear repulsion energy	134.671572

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2818	2633	35.49
2	A₁	2800	2616	6.47
3	A₁	1973	1844	33.27
4	A₁	1265	1182	15.74
5	A₁	1048	979	0.15
6	A₁	812	759	4.34
7	A₁	741	692	0.21
8	A₂	1422	1329	0.00
9	A₂	791	739	0.00
10	B₁	1906	1781	0.00
11	B₁	1089	1018	0.00
12	B₁	759	709	0.00
13	B₁	657	614	0.00
14	B₂	2787	2604	0.00
15	B₂	1736	1622	0.00
16	B₂	826	772	0.00
17	B₂	743	694	0.00
18	B₂	464	434	0.00
19	E	2794	2611	78.41
19	E	2794	2611	78.41
20	E	1920	1794	31.22
20	E	1920	1794	31.22
21	E	1577	1474	129.58
21	E	1577	1474	129.58
22	E	1163	1087	15.22
22	E	1163	1087	15.22
23	E	971	907	3.29
23	E	971	907	3.29
24	E	938	876	41.46
24	E	938	876	41.46
25	E	814	761	0.79
25	E	814	761	0.79
26	E	647	604	37.74
26	E	647	604	37.74
27	E	570	532	1.65
27	E	570	532	1.65

Unscaled Zero Point Vibrational Energy (zpe) 23711.3 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 22155.9 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/3-21G*

A	B	C
0.23075	0.23075	0.16039

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

Geometric Data calculated at CISD/3-21G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.979
H2	0.000	0.000	2.162
B3	0.000	1.290	-0.145
B4	1.290	0.000	-0.145
B5	0.000	-1.290	-0.145
B6	-1.290	0.000	-0.145
H7	0.000	2.465	0.005
H8	2.465	0.000	0.005
H9	0.000	-2.465	0.005
H10	-2.465	0.000	0.005
H11	0.954	0.954	-1.045
H12	0.954	-0.954	-1.045
H13	-0.954	-0.954	-1.045
H14	-0.954	0.954	-1.045

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1826	1.7111	1.7111	1.7111	1.7111	2.6505	2.6505	2.6505	2.6505	2.4323	2.4323	2.4323	2.4323
H2	1.1826		2.6430	2.6430	2.6430	2.6430	3.2754	3.2754	3.2754	3.2754	3.4788	3.4788	3.4788	3.4788
B3	1.7111	2.6430		1.8242	2.5798	1.8242	1.1846	2.7861	3.7579	2.7861	1.3536	2.5988	2.5988	1.3536
B4	1.7111	2.6430	1.8242		1.8242	2.5798	2.7861	1.1846	2.7861	3.7579	1.3536	1.3536	2.5988	2.5988
B5	1.7111	2.6430	2.5798	1.8242		1.8242	3.7579	2.7861	1.1846	2.7861	2.5988	1.3536	1.3536	2.5988
B6	1.7111	2.6430	1.8242	2.5798	1.8242		2.7861	3.7579	2.7861	1.1846	2.5988	2.5988	1.3536	1.3536
H7	2.6505	3.2754	1.1846	2.7861	3.7579	2.7861		3.4860	4.9300	3.4860	2.0725	3.7013	3.7013	2.0725
H8	2.6505	3.2754	2.7861	1.1846	2.7861	3.7579	3.4860		3.4860	4.9300	2.0725	2.0725	3.7013	3.7013
H9	2.6505	3.2754	3.7579	2.7861	1.1846	2.7861	4.9300	3.4860		3.4860	3.7013	2.0725	2.0725	3.7013
H10	2.6505	3.2754	2.7861	3.7579	2.7861	1.1846	3.4860	4.9300	3.4860		3.7013	3.7013	2.0725	2.0725
H11	2.4323	3.4788	1.3536	1.3536	2.5988	2.5988	2.0725	2.0725	3.7013	3.7013		1.9076	2.6977	1.9076
H12	2.4323	3.4788	2.5988	1.3536	1.3536	2.5988	3.7013	2.0725	2.0725	3.7013	1.9076		1.9076	2.6977
H13	2.4323	3.4788	2.5988	2.5988	1.3536	1.3536	3.7013	3.7013	2.0725	2.0725	2.6977	1.9076		1.9076
H14	2.4323	3.4788	1.3536	2.5988	2.5988	1.3536	2.0725	3.7013	3.7013	2.0725	1.9076	2.6977	1.9076

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.788	B1	B3	B6	57.788
B1	B3	H7	131.653	B1	B3	H11	104.451
B1	B3	H14	104.451	B1	B4	B3	57.788
B1	B4	B5	57.788	B1	B4	H11	104.451
B1	B4	H12	104.451	B1	B5	B6	57.788
B1	B5	H9	131.653	B1	B5	H12	104.451
B1	B5	H13	104.451	B1	B6	H10	131.653
B1	B6	H13	104.451	B1	B6	H14	104.451
B2	B1	B3	131.075	B2	B1	B4	131.075
B2	B1	B5	131.075	B2	B1	B6	131.075
B3	B1	B4	64.424	B3	B1	B5	97.851
B3	B1	B6	64.424	B3	B4	B5	90.000
B3	B4	H8	134.541	B3	B4	H11	47.637
B3	B4	H12	108.823	B3	B6	B5	90.000
B3	B6	H10	134.541	B3	B6	H13	108.823
B3	B6	H14	47.637	B3	H11	B4	84.725
B3	H14	B6	84.725	B4	B1	B5	64.424
B4	B1	B6	97.851	B4	B3	B6	90.000
B4	B3	H7	134.541	B4	B3	H11	47.637
B4	B3	H14	108.823	B4	B5	B6	90.000
B4	B5	H9	134.541	B4	B5	H12	47.637
B4	B5	H13	108.823	B4	H12	B5	84.725
B5	B1	B6	64.424	B5	B4	H8	134.541
B5	B4	H11	108.823	B5	B4	H12	47.637
B5	B6	H10	134.541	B5	B6	H13	47.637
B5	B6	H14	108.823	B5	H13	B6	84.725
B6	B3	H7	134.541	B6	B3	H11	108.823
B6	B3	H14	47.637	B6	B5	H9	134.541
B6	B5	H12	108.823	B6	B5	H13	47.637
H7	B3	H11	109.297	H7	B3	H14	109.297
H8	B4	H11	109.297	H8	B4	H12	109.297
H9	B5	H12	109.297	H9	B5	H13	109.297
H10	B6	H13	109.297	H10	B6	H14	109.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: CISD/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: CISD/3-21G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)