CCCBDB calculation results Page

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

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-129.536597
Energy at 298.15K	-129.547112
HF Energy	-129.331283
Nuclear repulsion energy	136.282618

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2743	2743	21.77
2	A₁	2730	2730	23.44
3	A₁	2013	2013	17.61
4	A₁	1174	1174	2.95
5	A₁	1017	1017	0.25
6	A₁	820	820	2.06
7	A₁	720	720	0.23
8	A₂	1481	1481	0.00
9	A₂	868	868	0.00
10	B₁	1966	1966	0.00
11	B₁	1043	1043	0.00
12	B₁	768	768	0.00
13	B₁	624	624	0.00
14	B₂	2723	2723	0.00
15	B₂	1720	1720	0.00
16	B₂	817	817	0.00
17	B₂	721	721	0.00
18	B₂	483	483	0.00
19	E	2731	2731	107.85
19	E	2731	2731	107.85
20	E	1969	1969	24.50
20	E	1969	1969	24.50
21	E	1583	1583	87.77
21	E	1583	1583	87.77
22	E	1092	1092	4.15
22	E	1092	1092	4.15
23	E	953	953	15.99
23	E	953	953	15.99
24	E	918	918	18.75
24	E	918	918	18.75
25	E	804	804	0.01
25	E	804	804	0.01
26	E	644	644	16.47
26	E	644	644	16.47
27	E	590	590	1.85
27	E	590	590	1.85

Unscaled Zero Point Vibrational Energy (zpe) 23496.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23496.8 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/Def2TZVPP

A	B	C
0.23638	0.23638	0.16528

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

Geometric Data calculated at B2PLYP/Def2TZVPP

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	2.154
B3	0.000	1.267	-0.144
B4	1.267	0.000	-0.144
B5	0.000	-1.267	-0.144
B6	-1.267	0.000	-0.144
H7	0.000	2.438	-0.006
H8	2.438	0.000	-0.006
H9	0.000	-2.438	-0.006
H10	-2.438	0.000	-0.006
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		1.1771	1.6918	1.6918	1.6918	1.6918	2.6285	2.6285	2.6285	2.6285	2.4201	2.4201	2.4201	2.4201
H2	1.1771		2.6242	2.6242	2.6242	2.6242	3.2571	3.2571	3.2571	3.2571	3.4609	3.4609	3.4609	3.4609
B3	1.6918	2.6242		1.7924	2.5348	1.7924	1.1786	2.7511	3.7078	2.7511	1.3411	2.5733	2.5733	1.3411
B4	1.6918	2.6242	1.7924		1.7924	2.5348	2.7511	1.1786	2.7511	3.7078	1.3411	1.3411	2.5733	2.5733
B5	1.6918	2.6242	2.5348	1.7924		1.7924	3.7078	2.7511	1.1786	2.7511	2.5733	1.3411	1.3411	2.5733
B6	1.6918	2.6242	1.7924	2.5348	1.7924		2.7511	3.7078	2.7511	1.1786	2.5733	2.5733	1.3411	1.3411
H7	2.6285	3.2571	1.1786	2.7511	3.7078	2.7511		3.4477	4.8758	3.4477	2.0428	3.6675	3.6675	2.0428
H8	2.6285	3.2571	2.7511	1.1786	2.7511	3.7078	3.4477		3.4477	4.8758	2.0428	2.0428	3.6675	3.6675
H9	2.6285	3.2571	3.7078	2.7511	1.1786	2.7511	4.8758	3.4477		3.4477	3.6675	2.0428	2.0428	3.6675
H10	2.6285	3.2571	2.7511	3.7078	2.7511	1.1786	3.4477	4.8758	3.4477		3.6675	3.6675	2.0428	2.0428
H11	2.4201	3.4609	1.3411	1.3411	2.5733	2.5733	2.0428	2.0428	3.6675	3.6675		1.9029	2.6911	1.9029
H12	2.4201	3.4609	2.5733	1.3411	1.3411	2.5733	3.6675	2.0428	2.0428	3.6675	1.9029		1.9029	2.6911
H13	2.4201	3.4609	2.5733	2.5733	1.3411	1.3411	3.6675	3.6675	2.0428	2.0428	2.6911	1.9029		1.9029
H14	2.4201	3.4609	1.3411	2.5733	2.5733	1.3411	2.0428	3.6675	3.6675	2.0428	1.9029	2.6911	1.9029

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.014	B1	B3	B6	58.014
B1	B3	H7	131.798	B1	B3	H11	105.279
B1	B3	H14	105.279	B1	B4	B3	58.014
B1	B4	B5	58.014	B1	B4	H11	105.279
B1	B4	H12	105.279	B1	B5	B6	58.014
B1	B5	H9	131.798	B1	B5	H12	105.279
B1	B5	H13	105.279	B1	B6	H10	131.798
B1	B6	H13	105.279	B1	B6	H14	105.279
B2	B1	B3	131.485	B2	B1	B4	131.485
B2	B1	B5	131.485	B2	B1	B6	131.485
B3	B1	B4	63.972	B3	B1	B5	97.030
B3	B1	B6	63.972	B3	B4	B5	90.000
B3	B4	H8	134.608	B3	B4	H11	48.069
B3	B4	H12	109.576	B3	B6	B5	90.000
B3	B6	H10	134.608	B3	B6	H13	109.576
B3	B6	H14	48.069	B3	H11	B4	83.861
B3	H14	B6	83.861	B4	B1	B5	63.972
B4	B1	B6	97.030	B4	B3	B6	90.000
B4	B3	H7	134.608	B4	B3	H11	48.069
B4	B3	H14	109.576	B4	B5	B6	90.000
B4	B5	H9	134.608	B4	B5	H12	48.069
B4	B5	H13	109.576	B4	H12	B5	83.861
B5	B1	B6	63.972	B5	B4	H8	134.608
B5	B4	H11	109.576	B5	B4	H12	48.069
B5	B6	H10	134.608	B5	B6	H13	48.069
B5	B6	H14	109.576	B5	H13	B6	83.861
B6	B3	H7	134.608	B6	B3	H11	109.576
B6	B3	H14	48.069	B6	B5	H9	134.608
B6	B5	H12	109.576	B6	B5	H13	48.069
H7	B3	H11	108.160	H7	B3	H14	108.160
H8	B4	H11	108.160	H8	B4	H12	108.160
H9	B5	H12	108.160	H9	B5	H13	108.160
H10	B6	H13	108.160	H10	B6	H14	108.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	B	0.049
2	H	0.044
3	B	-0.135
4	B	-0.135
5	B	-0.135
6	B	-0.135
7	H	0.058
8	H	0.058
9	H	0.058
10	H	0.058
11	H	0.054
12	H	0.054
13	H	0.054
14	H	0.054

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	-2.244	2.244
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.580	0.000	0.000
y	0.000	-36.580	0.000
z	0.000	0.000	-36.546

Traceless
	x	y	z
x	-0.017	0.000	0.000
y	0.000	-0.017	0.000
z	0.000	0.000	0.034

Polar
3z²-r²	0.069
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	10.576	0.000	0.000
y	0.000	10.576	0.000
z	0.000	0.000	9.085

<r²> (average value of r²) Å²

<r²>	100.088
(<r²>)^1/2	10.004

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B2PLYP/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)