CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/3-21G*

	hartrees
Energy at 0K	-128.652352
Energy at 298.15K
HF Energy	-128.535867
Nuclear repulsion energy	135.090212

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=FULLultrafine/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2810	2810	30.50
2	A₁	2795	2795	8.11
3	A₁	1965	1965	27.72
4	A₁	1234	1234	14.70
5	A₁	1035	1035	0.08
6	A₁	807	807	3.48
7	A₁	736	736	0.30
8	A₂	1395	1395	0.00
9	A₂	810	810	0.00
10	B₁	1906	1906	0.00
11	B₁	1065	1065	0.00
12	B₁	755	755	0.00
13	B₁	643	643	0.00
14	B₂	2784	2784	0.00
15	B₂	1695	1695	0.00
16	B₂	813	813	0.00
17	B₂	731	731	0.00
18	B₂	463	463	0.00
19	E	2792	2792	71.94
19	E	2792	2792	71.94
20	E	1917	1917	25.03
20	E	1917	1917	25.03
21	E	1542	1542	96.67
21	E	1542	1542	96.67
22	E	1134	1134	7.83
22	E	1134	1134	7.83
23	E	957	957	4.71
23	E	957	957	4.71
24	E	929	929	29.71
24	E	929	929	29.71
25	E	811	811	0.42
25	E	811	811	0.42
26	E	636	636	29.53
26	E	636	636	29.53
27	E	573	573	1.20
27	E	573	573	1.20

Unscaled Zero Point Vibrational Energy (zpe) 23511.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23511.1 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 B2PLYP=FULLultrafine/3-21G*

A	B	C
0.23227	0.23227	0.16163

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

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	2.157
B3	0.000	1.285	-0.144
B4	1.285	0.000	-0.144
B5	0.000	-1.285	-0.144
B6	-1.285	0.000	-0.144
H7	0.000	2.456	0.004
H8	2.456	0.000	0.004
H9	0.000	-2.456	0.004
H10	-2.456	0.000	0.004
H11	0.952	0.952	-1.046
H12	0.952	-0.952	-1.046
H13	-0.952	-0.952	-1.046
H14	-0.952	0.952	-1.046

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1796	1.7049	1.7049	1.7049	1.7049	2.6418	2.6418	2.6418	2.6418	2.4303	2.4303	2.4303	2.4303
H2	1.1796		2.6349	2.6349	2.6349	2.6349	3.2658	3.2658	3.2658	3.2658	3.4743	3.4743	3.4743	3.4743
B3	1.7049	2.6349		1.8166	2.5691	1.8166	1.1810	2.7758	3.7437	2.7758	1.3531	2.5931	2.5931	1.3531
B4	1.7049	2.6349	1.8166		1.8166	2.5691	2.7758	1.1810	2.7758	3.7437	1.3531	1.3531	2.5931	2.5931
B5	1.7049	2.6349	2.5691	1.8166		1.8166	3.7437	2.7758	1.1810	2.7758	2.5931	1.3531	1.3531	2.5931
B6	1.7049	2.6349	1.8166	2.5691	1.8166		2.7758	3.7437	2.7758	1.1810	2.5931	2.5931	1.3531	1.3531
H7	2.6418	3.2658	1.1810	2.7758	3.7437	2.7758		3.4736	4.9124	3.4736	2.0668	3.6916	3.6916	2.0668
H8	2.6418	3.2658	2.7758	1.1810	2.7758	3.7437	3.4736		3.4736	4.9124	2.0668	2.0668	3.6916	3.6916
H9	2.6418	3.2658	3.7437	2.7758	1.1810	2.7758	4.9124	3.4736		3.4736	3.6916	2.0668	2.0668	3.6916
H10	2.6418	3.2658	2.7758	3.7437	2.7758	1.1810	3.4736	4.9124	3.4736		3.6916	3.6916	2.0668	2.0668
H11	2.4303	3.4743	1.3531	1.3531	2.5931	2.5931	2.0668	2.0668	3.6916	3.6916		1.9046	2.6936	1.9046
H12	2.4303	3.4743	2.5931	1.3531	1.3531	2.5931	3.6916	2.0668	2.0668	3.6916	1.9046		1.9046	2.6936
H13	2.4303	3.4743	2.5931	2.5931	1.3531	1.3531	3.6916	3.6916	2.0668	2.0668	2.6936	1.9046		1.9046
H14	2.4303	3.4743	1.3531	2.5931	2.5931	1.3531	2.0668	3.6916	3.6916	2.0668	1.9046	2.6936	1.9046

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.807	B1	B3	B6	57.807
B1	B3	H7	131.677	B1	B3	H11	104.675
B1	B3	H14	104.675	B1	B4	B3	57.807
B1	B4	B5	57.807	B1	B4	H11	104.675
B1	B4	H12	104.675	B1	B5	B6	57.807
B1	B5	H9	131.677	B1	B5	H12	104.675
B1	B5	H13	104.675	B1	B6	H10	131.677
B1	B6	H13	104.675	B1	B6	H14	104.675
B2	B1	B3	131.110	B2	B1	B4	131.110
B2	B1	B5	131.110	B2	B1	B6	131.110
B3	B1	B4	64.385	B3	B1	B5	97.779
B3	B1	B6	64.385	B3	B4	B5	90.000
B3	B4	H8	134.548	B3	B4	H11	47.836
B3	B4	H12	108.908	B3	B6	B5	90.000
B3	B6	H10	134.548	B3	B6	H13	108.908
B3	B6	H14	47.836	B3	H11	B4	84.329
B3	H14	B6	84.329	B4	B1	B5	64.385
B4	B1	B6	97.779	B4	B3	B6	90.000
B4	B3	H7	134.548	B4	B3	H11	47.836
B4	B3	H14	108.908	B4	B5	B6	90.000
B4	B5	H9	134.548	B4	B5	H12	47.836
B4	B5	H13	108.908	B4	H12	B5	84.329
B5	B1	B6	64.385	B5	B4	H8	134.548
B5	B4	H11	108.908	B5	B4	H12	47.836
B5	B6	H10	134.548	B5	B6	H13	47.836
B5	B6	H14	108.908	B5	H13	B6	84.329
B6	B3	H7	134.548	B6	B3	H11	108.908
B6	B3	H14	47.836	B6	B5	H9	134.548
B6	B5	H12	108.908	B6	B5	H13	47.836
H7	B3	H11	109.104	H7	B3	H14	109.104
H8	B4	H11	109.104	H8	B4	H12	109.104
H9	B5	H12	109.104	H9	B5	H13	109.104
H10	B6	H13	109.104	H10	B6	H14	109.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/3-21G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)