CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-128.160215
Energy at 298.15K	-128.170704
HF Energy	-127.821245
Nuclear repulsion energy	134.535167

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2816	2688	31.26
2	A₁	2788	2661	0.65
3	A₁	1958	1869	23.10
4	A₁	1245	1189	14.61
5	A₁	1031	984	0.04
6	A₁	804	768	3.31
7	A₁	733	699	0.09
8	A₂	1431	1366	0.00
9	A₂	800	764	0.00
10	B₁	1904	1817	0.00
11	B₁	1066	1018	0.00
12	B₁	759	725	0.00
13	B₁	655	626	0.00
14	B₂	2776	2650	0.00
15	B₂	1715	1637	0.00
16	B₂	810	773	0.00
17	B₂	739	705	0.00
18	B₂	463	442	0.00
19	E	2783	2656	64.84
19	E	2783	2656	64.84
20	E	1914	1827	23.77
20	E	1914	1827	23.77
21	E	1559	1488	101.08
21	E	1559	1488	101.08
22	E	1149	1097	9.36
22	E	1149	1097	9.36
23	E	950	907	5.84
23	E	950	907	5.84
24	E	924	882	28.87
24	E	924	882	28.87
25	E	807	770	0.19
25	E	807	770	0.19
26	E	635	606	25.32
26	E	635	606	25.32
27	E	573	547	2.24
27	E	573	547	2.24

Unscaled Zero Point Vibrational Energy (zpe) 23541.3 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 22470.1 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 MP2/3-21G

A	B	C
0.23022	0.23022	0.16039

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

Geometric Data calculated at MP2/3-21G

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	2.167
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	2.467	0.007
H8	2.467	0.000	0.007
H9	0.000	-2.467	0.007
H10	-2.467	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		1.1834	1.7139	1.7139	1.7139	1.7139	2.6534	2.6534	2.6534	2.6534	2.4389	2.4389	2.4389	2.4389
H2	1.1834		2.6474	2.6474	2.6474	2.6474	3.2790	3.2790	3.2790	3.2790	3.4878	3.4878	3.4878	3.4878
B3	1.7139	2.6474		1.8243	2.5800	1.8243	1.1869	2.7882	3.7602	2.7882	1.3566	2.5970	2.5970	1.3566
B4	1.7139	2.6474	1.8243		1.8243	2.5800	2.7882	1.1869	2.7882	3.7602	1.3566	1.3566	2.5970	2.5970
B5	1.7139	2.6474	2.5800	1.8243		1.8243	3.7602	2.7882	1.1869	2.7882	2.5970	1.3566	1.3566	2.5970
B6	1.7139	2.6474	1.8243	2.5800	1.8243		2.7882	3.7602	2.7882	1.1869	2.5970	2.5970	1.3566	1.3566
H7	2.6534	3.2790	1.1869	2.7882	3.7602	2.7882		3.4891	4.9343	3.4891	2.0795	3.7018	3.7018	2.0795
H8	2.6534	3.2790	2.7882	1.1869	2.7882	3.7602	3.4891		3.4891	4.9343	2.0795	2.0795	3.7018	3.7018
H9	2.6534	3.2790	3.7602	2.7882	1.1869	2.7882	4.9343	3.4891		3.4891	3.7018	2.0795	2.0795	3.7018
H10	2.6534	3.2790	2.7882	3.7602	2.7882	1.1869	3.4891	4.9343	3.4891		3.7018	3.7018	2.0795	2.0795
H11	2.4389	3.4878	1.3566	1.3566	2.5970	2.5970	2.0795	2.0795	3.7018	3.7018		1.9008	2.6881	1.9008
H12	2.4389	3.4878	2.5970	1.3566	1.3566	2.5970	3.7018	2.0795	2.0795	3.7018	1.9008		1.9008	2.6881
H13	2.4389	3.4878	2.5970	2.5970	1.3566	1.3566	3.7018	3.7018	2.0795	2.0795	2.6881	1.9008		1.9008
H14	2.4389	3.4878	1.3566	2.5970	2.5970	1.3566	2.0795	3.7018	3.7018	2.0795	1.9008	2.6881	1.9008

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.846	B1	B3	B6	57.846
B1	B3	H7	131.465	B1	B3	H11	104.571
B1	B3	H14	104.571	B1	B4	B3	57.846
B1	B4	B5	57.846	B1	B4	H11	104.571
B1	B4	H12	104.571	B1	B5	B6	57.846
B1	B5	H9	131.465	B1	B5	H12	104.571
B1	B5	H13	104.571	B1	B6	H10	131.465
B1	B6	H13	104.571	B1	B6	H14	104.571
B2	B1	B3	131.180	B2	B1	B4	131.180
B2	B1	B5	131.180	B2	B1	B6	131.180
B3	B1	B4	64.309	B3	B1	B5	97.641
B3	B1	B6	64.309	B3	B4	B5	90.000
B3	B4	H8	134.530	B3	B4	H11	47.750
B3	B4	H12	108.563	B3	B6	B5	90.000
B3	B6	H10	134.530	B3	B6	H13	108.563
B3	B6	H14	47.750	B3	H11	B4	84.500
B3	H14	B6	84.500	B4	B1	B5	64.309
B4	B1	B6	97.641	B4	B3	B6	90.000
B4	B3	H7	134.530	B4	B3	H11	47.750
B4	B3	H14	108.563	B4	B5	B6	90.000
B4	B5	H9	134.530	B4	B5	H12	47.750
B4	B5	H13	108.563	B4	H12	B5	84.500
B5	B1	B6	64.309	B5	B4	H8	134.530
B5	B4	H11	108.563	B5	B4	H12	47.750
B5	B6	H10	134.530	B5	B6	H13	47.750
B5	B6	H14	108.563	B5	H13	B6	84.500
B6	B3	H7	134.530	B6	B3	H11	108.563
B6	B3	H14	47.750	B6	B5	H9	134.530
B6	B5	H12	108.563	B6	B5	H13	47.750
H7	B3	H11	109.501	H7	B3	H14	109.501
H8	B4	H11	109.501	H8	B4	H12	109.501
H9	B5	H12	109.501	H9	B5	H13	109.501
H10	B6	H13	109.501	H10	B6	H14	109.501

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)