CCCBDB calculation results Page

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

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-127.999739
Energy at 298.15K	-128.010050
HF Energy	-127.999739
Nuclear repulsion energy	136.633189

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	2806	0.53
2	A₁	3159	2790	0.05
3	A₁	2258	1994	2.22
4	A₁	1301	1148	5.58
5	A₁	1131	999	0.06
6	A₁	888	784	7.33
7	A₁	791	698	2.24
8	A₂	1443	1274	0.00
9	A₂	876	774	0.00
10	B₁	2223	1963	0.00
11	B₁	1149	1015	0.00
12	B₁	845	746	0.00
13	B₁	685	605	0.00
14	B₂	3150	2781	0.00
15	B₂	1782	1574	0.00
16	B₂	879	776	0.00
17	B₂	764	674	0.00
18	B₂	476	420	0.00
19	E	3155	2786	4.39
19	E	3155	2786	4.39
20	E	2231	1970	0.78
20	E	2231	1970	0.78
21	E	1612	1423	112.65
21	E	1612	1423	112.65
22	E	1201	1060	7.77
22	E	1201	1060	7.77
23	E	1061	937	0.00
23	E	1061	937	0.00
24	E	1004	887	49.96
24	E	1004	887	49.96
25	E	889	785	1.12
25	E	889	785	1.12
26	E	666	588	19.96
26	E	666	588	19.96
27	E	639	564	15.32
27	E	639	564	15.32

Unscaled Zero Point Vibrational Energy (zpe) 25945.7 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 22910.1 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 B1B95/STO-3G

A	B	C
0.23802	0.23802	0.16579

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.964
H2	0.000	0.000	2.117
B3	0.000	1.268	-0.141
B4	1.268	0.000	-0.141
B5	0.000	-1.268	-0.141
B6	-1.268	0.000	-0.141
H7	0.000	2.415	0.022
H8	2.415	0.000	0.022
H9	0.000	-2.415	0.022
H10	-2.415	0.000	0.022
H11	0.955	0.955	-1.049
H12	0.955	-0.955	-1.049
H13	-0.955	-0.955	-1.049
H14	-0.955	0.955	-1.049

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1527	1.6823	1.6823	1.6823	1.6823	2.5926	2.5926	2.5926	2.5926	2.4244	2.4244	2.4244	2.4244
H2	1.1527		2.5899	2.5899	2.5899	2.5899	3.1971	3.1971	3.1971	3.1971	3.4421	3.4421	3.4421	3.4421
B3	1.6823	2.5899		1.7933	2.5360	1.7933	1.1591	2.7330	3.6871	2.7330	1.3543	2.5841	2.5841	1.3543
B4	1.6823	2.5899	1.7933		1.7933	2.5360	2.7330	1.1591	2.7330	3.6871	1.3543	1.3543	2.5841	2.5841
B5	1.6823	2.5899	2.5360	1.7933		1.7933	3.6871	2.7330	1.1591	2.7330	2.5841	1.3543	1.3543	2.5841
B6	1.6823	2.5899	1.7933	2.5360	1.7933		2.7330	3.6871	2.7330	1.1591	2.5841	2.5841	1.3543	1.3543
H7	2.5926	3.1971	1.1591	2.7330	3.6871	2.7330		3.4160	4.8309	3.4160	2.0478	3.6633	3.6633	2.0478
H8	2.5926	3.1971	2.7330	1.1591	2.7330	3.6871	3.4160		3.4160	4.8309	2.0478	2.0478	3.6633	3.6633
H9	2.5926	3.1971	3.6871	2.7330	1.1591	2.7330	4.8309	3.4160		3.4160	3.6633	2.0478	2.0478	3.6633
H10	2.5926	3.1971	2.7330	3.6871	2.7330	1.1591	3.4160	4.8309	3.4160		3.6633	3.6633	2.0478	2.0478
H11	2.4244	3.4421	1.3543	1.3543	2.5841	2.5841	2.0478	2.0478	3.6633	3.6633		1.9098	2.7009	1.9098
H12	2.4244	3.4421	2.5841	1.3543	1.3543	2.5841	3.6633	2.0478	2.0478	3.6633	1.9098		1.9098	2.7009
H13	2.4244	3.4421	2.5841	2.5841	1.3543	1.3543	3.6633	3.6633	2.0478	2.0478	2.7009	1.9098		1.9098
H14	2.4244	3.4421	1.3543	2.5841	2.5841	1.3543	2.0478	3.6633	3.6633	2.0478	1.9098	2.7009	1.9098

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.794	B1	B3	B6	57.794
B1	B3	H7	130.791	B1	B3	H11	105.444
B1	B3	H14	105.444	B1	B4	B3	57.794
B1	B4	B5	57.794	B1	B4	H11	105.444
B1	B4	H12	105.444	B1	B5	B6	57.794
B1	B5	H9	130.791	B1	B5	H12	105.444
B1	B5	H13	105.444	B1	B6	H10	130.791
B1	B6	H13	105.444	B1	B6	H14	105.444
B2	B1	B3	131.085	B2	B1	B4	131.085
B2	B1	B5	131.085	B2	B1	B6	131.085
B3	B1	B4	64.413	B3	B1	B5	97.830
B3	B1	B6	64.413	B3	B4	B5	90.000
B3	B4	H8	134.428	B3	B4	H11	48.544
B3	B4	H12	109.579	B3	B6	B5	90.000
B3	B6	H10	134.428	B3	B6	H13	109.579
B3	B6	H14	48.544	B3	H11	B4	82.913
B3	H14	B6	82.913	B4	B1	B5	64.413
B4	B1	B6	97.830	B4	B3	B6	90.000
B4	B3	H7	134.428	B4	B3	H11	48.544
B4	B3	H14	109.579	B4	B5	B6	90.000
B4	B5	H9	134.428	B4	B5	H12	48.544
B4	B5	H13	109.579	B4	H12	B5	82.913
B5	B1	B6	64.413	B5	B4	H8	134.428
B5	B4	H11	109.579	B5	B4	H12	48.544
B5	B6	H10	134.428	B5	B6	H13	48.544
B5	B6	H14	109.579	B5	H13	B6	82.913
B6	B3	H7	134.428	B6	B3	H11	109.579
B6	B3	H14	48.544	B6	B5	H9	134.428
B6	B5	H12	109.579	B6	B5	H13	48.544
H7	B3	H11	108.881	H7	B3	H14	108.881
H8	B4	H11	108.881	H8	B4	H12	108.881
H9	B5	H12	108.881	H9	B5	H13	108.881
H10	B6	H13	108.881	H10	B6	H14	108.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	B	-0.076
2	H	-0.022
3	B	-0.020
4	B	-0.020
5	B	-0.020
6	B	-0.020
7	H	0.004
8	H	0.004
9	H	0.004
10	H	0.004
11	H	0.041
12	H	0.041
13	H	0.041
14	H	0.041

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	-2.990	2.990
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.290	0.000	0.000
y	0.000	-34.290	0.000
z	0.000	0.000	-33.474

Traceless
	x	y	z
x	-0.408	0.000	0.000
y	0.000	-0.408	0.000
z	0.000	0.000	0.816

Polar
3z²-r²	1.632
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	5.313	0.000	0.000
y	0.000	5.313	0.000
z	0.000	0.000	3.892

<r²> (average value of r²) Å²

<r²>	97.973
(<r²>)^1/2	9.898

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B1B95/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: B1B95/STO-3G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)