CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-129.478613
Energy at 298.15K	-129.489173
HF Energy	-129.294883
Nuclear repulsion energy	136.224347

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 B2PLYP=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2776	2776	28.33
2	A₁	2764	2764	15.86
3	A₁	2042	2042	26.52
4	A₁	1203	1203	6.44
5	A₁	1036	1036	0.84
6	A₁	831	831	2.70
7	A₁	727	727	0.18
8	A₂	1482	1482	0.00
9	A₂	871	871	0.00
10	B₁	1994	1994	0.00
11	B₁	1061	1061	0.00
12	B₁	780	780	0.00
13	B₁	639	639	0.00
14	B₂	2754	2754	0.00
15	B₂	1728	1728	0.00
16	B₂	821	821	0.00
17	B₂	727	727	0.00
18	B₂	487	487	0.00
19	E	2763	2763	101.53
19	E	2763	2763	101.53
20	E	1997	1997	29.23
20	E	1997	1997	29.23
21	E	1588	1588	88.75
21	E	1588	1588	88.75
22	E	1120	1120	4.09
22	E	1120	1120	4.09
23	E	966	966	13.44
23	E	966	966	13.44
24	E	930	930	20.04
24	E	930	930	20.04
25	E	814	814	0.08
25	E	814	814	0.08
26	E	647	647	16.00
26	E	647	647	16.00
27	E	594	594	2.26
27	E	594	594	2.26

Unscaled Zero Point Vibrational Energy (zpe) 23779.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23779.7 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 B2PLYP=FULL/6-31G**

A	B	C
0.23619	0.23619	0.16510

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

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	2.155
B3	0.000	1.268	-0.144
B4	1.268	0.000	-0.144
B5	0.000	-1.268	-0.144
B6	-1.268	0.000	-0.144
H7	0.000	2.440	-0.007
H8	2.440	0.000	-0.007
H9	0.000	-2.440	-0.007
H10	-2.440	0.000	-0.007
H11	0.951	0.951	-1.035
H12	0.951	-0.951	-1.035
H13	-0.951	-0.951	-1.035
H14	-0.951	0.951	-1.035

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1785	1.6922	1.6922	1.6922	1.6922	2.6311	2.6311	2.6311	2.6311	2.4196	2.4196	2.4196	2.4196
H2	1.1785		2.6255	2.6255	2.6255	2.6255	3.2605	3.2605	3.2605	3.2605	3.4619	3.4619	3.4619	3.4619
B3	1.6922	2.6255		1.7933	2.5361	1.7933	1.1802	2.7535	3.7109	2.7535	1.3411	2.5733	2.5733	1.3411
B4	1.6922	2.6255	1.7933		1.7933	2.5361	2.7535	1.1802	2.7535	3.7109	1.3411	1.3411	2.5733	2.5733
B5	1.6922	2.6255	2.5361	1.7933		1.7933	3.7109	2.7535	1.1802	2.7535	2.5733	1.3411	1.3411	2.5733
B6	1.6922	2.6255	1.7933	2.5361	1.7933		2.7535	3.7109	2.7535	1.1802	2.5733	2.5733	1.3411	1.3411
H7	2.6311	3.2605	1.1802	2.7535	3.7109	2.7535		3.4511	4.8806	3.4511	2.0442	3.6689	3.6689	2.0442
H8	2.6311	3.2605	2.7535	1.1802	2.7535	3.7109	3.4511		3.4511	4.8806	2.0442	2.0442	3.6689	3.6689
H9	2.6311	3.2605	3.7109	2.7535	1.1802	2.7535	4.8806	3.4511		3.4511	3.6689	2.0442	2.0442	3.6689
H10	2.6311	3.2605	2.7535	3.7109	2.7535	1.1802	3.4511	4.8806	3.4511		3.6689	3.6689	2.0442	2.0442
H11	2.4196	3.4619	1.3411	1.3411	2.5733	2.5733	2.0442	2.0442	3.6689	3.6689		1.9018	2.6896	1.9018
H12	2.4196	3.4619	2.5733	1.3411	1.3411	2.5733	3.6689	2.0442	2.0442	3.6689	1.9018		1.9018	2.6896
H13	2.4196	3.4619	2.5733	2.5733	1.3411	1.3411	3.6689	3.6689	2.0442	2.0442	2.6896	1.9018		1.9018
H14	2.4196	3.4619	1.3411	2.5733	2.5733	1.3411	2.0442	3.6689	3.6689	2.0442	1.9018	2.6896	1.9018

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.003	B1	B3	B6	58.003
B1	B3	H7	131.880	B1	B3	H11	105.232
B1	B3	H14	105.232	B1	B4	B3	58.003
B1	B4	B5	58.003	B1	B4	H11	105.232
B1	B4	H12	105.232	B1	B5	B6	58.003
B1	B5	H9	131.880	B1	B5	H12	105.232
B1	B5	H13	105.232	B1	B6	H10	131.880
B1	B6	H13	105.232	B1	B6	H14	105.232
B2	B1	B3	131.466	B2	B1	B4	131.466
B2	B1	B5	131.466	B2	B1	B6	131.466
B3	B1	B4	63.994	B3	B1	B5	97.069
B3	B1	B6	63.994	B3	B4	B5	90.000
B3	B4	H8	134.615	B3	B4	H11	48.044
B3	B4	H12	109.522	B3	B6	B5	90.000
B3	B6	H10	134.615	B3	B6	H13	109.522
B3	B6	H14	48.044	B3	H11	B4	83.913
B3	H14	B6	83.913	B4	B1	B5	63.994
B4	B1	B6	97.069	B4	B3	B6	90.000
B4	B3	H7	134.615	B4	B3	H11	48.044
B4	B3	H14	109.522	B4	B5	B6	90.000
B4	B5	H9	134.615	B4	B5	H12	48.044
B4	B5	H13	109.522	B4	H12	B5	83.913
B5	B1	B6	63.994	B5	B4	H8	134.615
B5	B4	H11	109.522	B5	B4	H12	48.044
B5	B6	H10	134.615	B5	B6	H13	48.044
B5	B6	H14	109.522	B5	H13	B6	83.913
B6	B3	H7	134.615	B6	B3	H11	109.522
B6	B3	H14	48.044	B6	B5	H9	134.615
B6	B5	H12	109.522	B6	B5	H13	48.044
H7	B3	H11	108.171	H7	B3	H14	108.171
H8	B4	H11	108.171	H8	B4	H12	108.171
H9	B5	H12	108.171	H9	B5	H13	108.171
H10	B6	H13	108.171	H10	B6	H14	108.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B2PLYP=FULL/6-31G**

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: B2PLYP=FULL/6-31G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)