CCCBDB calculation results Page

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

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-128.070516
Energy at 298.15K	-128.080895
HF Energy	-128.070516
Nuclear repulsion energy	136.613704

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 M06-2X/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3219	0.80
2	A₁	3202	3202	0.10
3	A₁	2274	2274	1.23
4	A₁	1318	1318	5.42
5	A₁	1137	1137	0.06
6	A₁	891	891	7.25
7	A₁	795	795	3.14
8	A₂	1470	1470	0.00
9	A₂	899	899	0.00
10	B₁	2235	2235	0.00
11	B₁	1164	1164	0.00
12	B₁	852	852	0.00
13	B₁	697	697	0.00
14	B₂	3194	3194	0.00
15	B₂	1803	1803	0.00
16	B₂	883	883	0.00
17	B₂	765	765	0.00
18	B₂	488	488	0.00
19	E	3197	3197	5.64
19	E	3197	3197	5.64
20	E	2244	2244	1.63
20	E	2244	2244	1.63
21	E	1630	1630	122.26
21	E	1630	1630	122.26
22	E	1221	1221	12.02
22	E	1221	1221	12.02
23	E	1067	1067	0.02
23	E	1067	1067	0.02
24	E	1014	1014	50.41
24	E	1014	1014	50.41
25	E	894	894	1.26
25	E	894	894	1.26
26	E	677	677	20.23
26	E	677	677	20.23
27	E	644	644	13.84
27	E	644	644	13.84

Unscaled Zero Point Vibrational Energy (zpe) 26229.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 26229.7 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 M06-2X/STO-3G

A	B	C
0.23786	0.23786	0.16542

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

Geometric Data calculated at M06-2X/STO-3G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.963
H2	0.000	0.000	2.112
B3	0.000	1.271	-0.142
B4	1.271	0.000	-0.142
B5	0.000	-1.271	-0.142
B6	-1.271	0.000	-0.142
H7	0.000	2.415	0.024
H8	2.415	0.000	0.024
H9	0.000	-2.415	0.024
H10	-2.415	0.000	0.024
H11	0.952	0.952	-1.047
H12	0.952	-0.952	-1.047
H13	-0.952	-0.952	-1.047
H14	-0.952	0.952	-1.047

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1494	1.6834	1.6834	1.6834	1.6834	2.5906	2.5906	2.5906	2.5906	2.4195	2.4195	2.4195	2.4195
H2	1.1494		2.5871	2.5871	2.5871	2.5871	3.1921	3.1921	3.1921	3.1921	3.4345	3.4345	3.4345	3.4345
B3	1.6834	2.5871		1.7969	2.5412	1.7969	1.1561	2.7336	3.6890	2.7336	1.3523	2.5823	2.5823	1.3523
B4	1.6834	2.5871	1.7969		1.7969	2.5412	2.7336	1.1561	2.7336	3.6890	1.3523	1.3523	2.5823	2.5823
B5	1.6834	2.5871	2.5412	1.7969		1.7969	3.6890	2.7336	1.1561	2.7336	2.5823	1.3523	1.3523	2.5823
B6	1.6834	2.5871	1.7969	2.5412	1.7969		2.7336	3.6890	2.7336	1.1561	2.5823	2.5823	1.3523	1.3523
H7	2.5906	3.1921	1.1561	2.7336	3.6890	2.7336		3.4149	4.8294	3.4149	2.0480	3.6594	3.6594	2.0480
H8	2.5906	3.1921	2.7336	1.1561	2.7336	3.6890	3.4149		3.4149	4.8294	2.0480	2.0480	3.6594	3.6594
H9	2.5906	3.1921	3.6890	2.7336	1.1561	2.7336	4.8294	3.4149		3.4149	3.6594	2.0480	2.0480	3.6594
H10	2.5906	3.1921	2.7336	3.6890	2.7336	1.1561	3.4149	4.8294	3.4149		3.6594	3.6594	2.0480	2.0480
H11	2.4195	3.4345	1.3523	1.3523	2.5823	2.5823	2.0480	2.0480	3.6594	3.6594		1.9045	2.6933	1.9045
H12	2.4195	3.4345	2.5823	1.3523	1.3523	2.5823	3.6594	2.0480	2.0480	3.6594	1.9045		1.9045	2.6933
H13	2.4195	3.4345	2.5823	2.5823	1.3523	1.3523	3.6594	3.6594	2.0480	2.0480	2.6933	1.9045		1.9045
H14	2.4195	3.4345	1.3523	2.5823	2.5823	1.3523	2.0480	3.6594	3.6594	2.0480	1.9045	2.6933	1.9045

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.743	B1	B3	B6	57.743
B1	B3	H7	130.755	B1	B3	H11	105.172
B1	B3	H14	105.172	B1	B4	B3	57.743
B1	B4	B5	57.743	B1	B4	H11	105.172
B1	B4	H12	105.172	B1	B5	B6	57.743
B1	B5	H9	130.755	B1	B5	H12	105.172
B1	B5	H13	105.172	B1	B6	H10	130.755
B1	B6	H13	105.172	B1	B6	H14	105.172
B2	B1	B3	130.994	B2	B1	B4	130.994
B2	B1	B5	130.994	B2	B1	B6	130.994
B3	B1	B4	64.513	B3	B1	B5	98.013
B3	B1	B6	64.513	B3	B4	B5	90.000
B3	B4	H8	134.410	B3	B4	H11	48.364
B3	B4	H12	109.358	B3	B6	B5	90.000
B3	B6	H10	134.410	B3	B6	H13	109.358
B3	B6	H14	48.364	B3	H11	B4	83.273
B3	H14	B6	83.273	B4	B1	B5	64.513
B4	B1	B6	98.013	B4	B3	B6	90.000
B4	B3	H7	134.410	B4	B3	H11	48.364
B4	B3	H14	109.358	B4	B5	B6	90.000
B4	B5	H9	134.410	B4	B5	H12	48.364
B4	B5	H13	109.358	B4	H12	B5	83.273
B5	B1	B6	64.513	B5	B4	H8	134.410
B5	B4	H11	109.358	B5	B4	H12	48.364
B5	B6	H10	134.410	B5	B6	H13	48.364
B5	B6	H14	109.358	B5	H13	B6	83.273
B6	B3	H7	134.410	B6	B3	H11	109.358
B6	B3	H14	48.364	B6	B5	H9	134.410
B6	B5	H12	109.358	B6	B5	H13	48.364
H7	B3	H11	109.216	H7	B3	H14	109.216
H8	B4	H11	109.216	H8	B4	H12	109.216
H9	B5	H12	109.216	H9	B5	H13	109.216
H10	B6	H13	109.216	H10	B6	H14	109.216

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	B	-0.079
2	H	-0.023
3	B	-0.009
4	B	-0.009
5	B	-0.009
6	B	-0.009
7	H	0.003
8	H	0.003
9	H	0.003
10	H	0.003
11	H	0.032
12	H	0.032
13	H	0.032
14	H	0.032

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	-2.918	2.918
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.321	0.000	0.000
y	0.000	-34.321	0.000
z	0.000	0.000	-33.644

Traceless
	x	y	z
x	-0.338	0.000	0.000
y	0.000	-0.338	0.000
z	0.000	0.000	0.676

Polar
3z²-r²	1.353
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	5.247	0.000	0.000
y	0.000	5.247	0.000
z	0.000	0.000	3.836

<r²> (average value of r²) Å²

<r²>	98.046
(<r²>)^1/2	9.902

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: M06-2X/STO-3G

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: M06-2X/STO-3G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)