CCCBDB calculation results Page

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

Energy calculated at B2PLYP/3-21G

	hartrees
Energy at 0K	-128.650245
Energy at 298.15K	-128.660746
HF Energy	-128.535939
Nuclear repulsion energy	135.075518

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2811	2811	32.32
2	A₁	2796	2796	6.30
3	A₁	1964	1964	27.85
4	A₁	1231	1231	14.64
5	A₁	1034	1034	0.08
6	A₁	806	806	3.50
7	A₁	735	735	0.32
8	A₂	1413	1413	0.00
9	A₂	816	816	0.00
10	B₁	1907	1907	0.00
11	B₁	1066	1066	0.00
12	B₁	757	757	0.00
13	B₁	644	644	0.00
14	B₂	2784	2784	0.00
15	B₂	1713	1713	0.00
16	B₂	816	816	0.00
17	B₂	734	734	0.00
18	B₂	463	463	0.00
19	E	2792	2792	72.20
19	E	2792	2792	72.20
20	E	1917	1917	25.29
20	E	1917	1917	25.29
21	E	1561	1561	98.04
21	E	1561	1561	98.04
22	E	1136	1136	7.69
22	E	1136	1136	7.69
23	E	959	959	4.75
23	E	959	959	4.75
24	E	931	931	29.32
24	E	931	931	29.32
25	E	813	813	0.42
25	E	813	813	0.42
26	E	638	638	28.92
26	E	638	638	28.92
27	E	575	575	0.86
27	E	575	575	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23566.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23566.9 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 B2PLYP/3-21G

A	B	C
0.23221	0.23221	0.16159

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

Geometric Data calculated at B2PLYP/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		1.1793	1.7052	1.7052	1.7052	1.7052	2.6422	2.6422	2.6422	2.6422	2.4305	2.4305	2.4305	2.4305
H2	1.1793		2.6350	2.6350	2.6350	2.6350	3.2661	3.2661	3.2661	3.2661	3.4742	3.4742	3.4742	3.4742
B3	1.7052	2.6350		1.8169	2.5695	1.8169	1.1811	2.7761	3.7441	2.7761	1.3531	2.5932	2.5932	1.3531
B4	1.7052	2.6350	1.8169		1.8169	2.5695	2.7761	1.1811	2.7761	3.7441	1.3531	1.3531	2.5932	2.5932
B5	1.7052	2.6350	2.5695	1.8169		1.8169	3.7441	2.7761	1.1811	2.7761	2.5932	1.3531	1.3531	2.5932
B6	1.7052	2.6350	1.8169	2.5695	1.8169		2.7761	3.7441	2.7761	1.1811	2.5932	2.5932	1.3531	1.3531
H7	2.6422	3.2661	1.1811	2.7761	3.7441	2.7761		3.4740	4.9129	3.4740	2.0669	3.6918	3.6918	2.0669
H8	2.6422	3.2661	2.7761	1.1811	2.7761	3.7441	3.4740		3.4740	4.9129	2.0669	2.0669	3.6918	3.6918
H9	2.6422	3.2661	3.7441	2.7761	1.1811	2.7761	4.9129	3.4740		3.4740	3.6918	2.0669	2.0669	3.6918
H10	2.6422	3.2661	2.7761	3.7441	2.7761	1.1811	3.4740	4.9129	3.4740		3.6918	3.6918	2.0669	2.0669
H11	2.4305	3.4742	1.3531	1.3531	2.5932	2.5932	2.0669	2.0669	3.6918	3.6918		1.9046	2.6935	1.9046
H12	2.4305	3.4742	2.5932	1.3531	1.3531	2.5932	3.6918	2.0669	2.0669	3.6918	1.9046		1.9046	2.6935
H13	2.4305	3.4742	2.5932	2.5932	1.3531	1.3531	3.6918	3.6918	2.0669	2.0669	2.6935	1.9046		1.9046
H14	2.4305	3.4742	1.3531	2.5932	2.5932	1.3531	2.0669	3.6918	3.6918	2.0669	1.9046	2.6935	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	57.809	B1	B3	B6	57.809
B1	B3	H7	131.683	B1	B3	H11	104.667
B1	B3	H14	104.667	B1	B4	B3	57.809
B1	B4	B5	57.809	B1	B4	H11	104.667
B1	B4	H12	104.667	B1	B5	B6	57.809
B1	B5	H9	131.683	B1	B5	H12	104.667
B1	B5	H13	104.667	B1	B6	H10	131.683
B1	B6	H13	104.667	B1	B6	H14	104.667
B2	B1	B3	131.112	B2	B1	B4	131.112
B2	B1	B5	131.112	B2	B1	B6	131.112
B3	B1	B4	64.383	B3	B1	B5	97.775
B3	B1	B6	64.383	B3	B4	B5	90.000
B3	B4	H8	134.549	B3	B4	H11	47.827
B3	B4	H12	108.901	B3	B6	B5	90.000
B3	B6	H10	134.549	B3	B6	H13	108.901
B3	B6	H14	47.827	B3	H11	B4	84.345
B3	H14	B6	84.345	B4	B1	B5	64.383
B4	B1	B6	97.775	B4	B3	B6	90.000
B4	B3	H7	134.549	B4	B3	H11	47.827
B4	B3	H14	108.901	B4	B5	B6	90.000
B4	B5	H9	134.549	B4	B5	H12	47.827
B4	B5	H13	108.901	B4	H12	B5	84.345
B5	B1	B6	64.383	B5	B4	H8	134.549
B5	B4	H11	108.901	B5	B4	H12	47.827
B5	B6	H10	134.549	B5	B6	H13	47.827
B5	B6	H14	108.901	B5	H13	B6	84.345
B6	B3	H7	134.549	B6	B3	H11	108.901
B6	B3	H14	47.827	B6	B5	H9	134.549
B6	B5	H12	108.901	B6	B5	H13	47.827
H7	B3	H11	109.107	H7	B3	H14	109.107
H8	B4	H11	109.107	H8	B4	H12	109.107
H9	B5	H12	109.107	H9	B5	H13	109.107
H10	B6	H13	109.107	H10	B6	H14	109.107

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)

Number	Element	Mulliken
1	B	-0.046
2	H	0.027
3	B	-0.176
4	B	-0.176
5	B	-0.176
6	B	-0.176
7	H	0.056
8	H	0.056
9	H	0.056
10	H	0.056
11	H	0.125
12	H	0.125
13	H	0.125
14	H	0.125

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-2.233	2.233
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.247	0.000	0.000
y	0.000	-37.247	0.000
z	0.000	0.000	-37.713

Traceless
	x	y	z
x	0.233	0.000	0.000
y	0.000	0.233	0.000
z	0.000	0.000	-0.466

Polar
3z²-r²	-0.931
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.592	0.000	0.000
y	0.000	9.592	0.000
z	0.000	0.000	7.790

<r²> (average value of r²) Å²

<r²>	101.981
(<r²>)^1/2	10.099

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B2PLYP/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/3-21G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)