CCCBDB calculation results Page

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

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-128.055844
Energy at 298.15K	-128.066150
HF Energy	-128.055844
Nuclear repulsion energy	136.082092

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 wB97X-D/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3194	0.29
2	A₁	3171	3171	0.06
3	A₁	2262	2262	1.51
4	A₁	1321	1321	5.33
5	A₁	1141	1141	0.08
6	A₁	894	894	9.04
7	A₁	796	796	1.57
8	A₂	1428	1428	0.00
9	A₂	860	860	0.00
10	B₁	2226	2226	0.00
11	B₁	1159	1159	0.00
12	B₁	835	835	0.00
13	B₁	686	686	0.00
14	B₂	3163	3163	0.00
15	B₂	1782	1782	0.00
16	B₂	888	888	0.00
17	B₂	763	763	0.00
18	B₂	472	472	0.00
19	E	3166	3166	4.04
19	E	3166	3166	4.04
20	E	2235	2235	1.51
20	E	2235	2235	1.51
21	E	1606	1606	123.54
21	E	1606	1606	123.54
22	E	1218	1218	9.87
22	E	1218	1218	9.87
23	E	1071	1071	0.00
23	E	1071	1071	0.00
24	E	1004	1004	57.29
24	E	1004	1004	57.29
25	E	891	891	0.62
25	E	891	891	0.62
26	E	665	665	36.56
26	E	665	665	36.56
27	E	630	630	10.87
27	E	630	630	10.87

Unscaled Zero Point Vibrational Energy (zpe) 26005.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 26005.0 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 wB97X-D/STO-3G

A	B	C
0.23618	0.23618	0.16412

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

Geometric Data calculated at wB97X-D/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	2.118
B3	0.000	1.275	-0.142
B4	1.275	0.000	-0.142
B5	0.000	-1.275	-0.142
B6	-1.275	0.000	-0.142
H7	0.000	2.423	0.028
H8	2.423	0.000	0.028
H9	0.000	-2.423	0.028
H10	-2.423	0.000	0.028
H11	0.963	0.963	-1.050
H12	0.963	-0.963	-1.050
H13	-0.963	-0.963	-1.050
H14	-0.963	0.963	-1.050

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1542	1.6882	1.6882	1.6882	1.6882	2.5979	2.5979	2.5979	2.5979	2.4314	2.4314	2.4314	2.4314
H2	1.1542		2.5956	2.5956	2.5956	2.5956	3.2005	3.2005	3.2005	3.2005	3.4488	3.4488	3.4488	3.4488
B3	1.6882	2.5956		1.8029	2.5497	1.8029	1.1610	2.7435	3.7021	2.7435	1.3595	2.5995	2.5995	1.3595
B4	1.6882	2.5956	1.8029		1.8029	2.5497	2.7435	1.1610	2.7435	3.7021	1.3595	1.3595	2.5995	2.5995
B5	1.6882	2.5956	2.5497	1.8029		1.8029	3.7021	2.7435	1.1610	2.7435	2.5995	1.3595	1.3595	2.5995
B6	1.6882	2.5956	1.8029	2.5497	1.8029		2.7435	3.7021	2.7435	1.1610	2.5995	2.5995	1.3595	1.3595
H7	2.5979	3.2005	1.1610	2.7435	3.7021	2.7435		3.4271	4.8466	3.4271	2.0549	3.6815	3.6815	2.0549
H8	2.5979	3.2005	2.7435	1.1610	2.7435	3.7021	3.4271		3.4271	4.8466	2.0549	2.0549	3.6815	3.6815
H9	2.5979	3.2005	3.7021	2.7435	1.1610	2.7435	4.8466	3.4271		3.4271	3.6815	2.0549	2.0549	3.6815
H10	2.5979	3.2005	2.7435	3.7021	2.7435	1.1610	3.4271	4.8466	3.4271		3.6815	3.6815	2.0549	2.0549
H11	2.4314	3.4488	1.3595	1.3595	2.5995	2.5995	2.0549	2.0549	3.6815	3.6815		1.9253	2.7228	1.9253
H12	2.4314	3.4488	2.5995	1.3595	1.3595	2.5995	3.6815	2.0549	2.0549	3.6815	1.9253		1.9253	2.7228
H13	2.4314	3.4488	2.5995	2.5995	1.3595	1.3595	3.6815	3.6815	2.0549	2.0549	2.7228	1.9253		1.9253
H14	2.4314	3.4488	1.3595	2.5995	2.5995	1.3595	2.0549	3.6815	3.6815	2.0549	1.9253	2.7228	1.9253

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.726	B1	B3	B6	57.726
B1	B3	H7	130.604	B1	B3	H11	105.328
B1	B3	H14	105.328	B1	B4	B3	57.726
B1	B4	B5	57.726	B1	B4	H11	105.328
B1	B4	H12	105.328	B1	B5	B6	57.726
B1	B5	H9	130.604	B1	B5	H12	105.328
B1	B5	H13	105.328	B1	B6	H10	130.604
B1	B6	H13	105.328	B1	B6	H14	105.328
B2	B1	B3	130.962	B2	B1	B4	130.962
B2	B1	B5	130.962	B2	B1	B6	130.962
B3	B1	B4	64.547	B3	B1	B5	98.075
B3	B1	B6	64.547	B3	B4	B5	90.000
B3	B4	H8	134.384	B3	B4	H11	48.466
B3	B4	H12	109.774	B3	B6	B5	90.000
B3	B6	H10	134.384	B3	B6	H13	109.774
B3	B6	H14	48.466	B3	H11	B4	83.068
B3	H14	B6	83.068	B4	B1	B5	64.547
B4	B1	B6	98.075	B4	B3	B6	90.000
B4	B3	H7	134.384	B4	B3	H11	48.466
B4	B3	H14	109.774	B4	B5	B6	90.000
B4	B5	H9	134.384	B4	B5	H12	48.466
B4	B5	H13	109.774	B4	H12	B5	83.068
B5	B1	B6	64.547	B5	B4	H8	134.384
B5	B4	H11	109.774	B5	B4	H12	48.466
B5	B6	H10	134.384	B5	B6	H13	48.466
B5	B6	H14	109.774	B5	H13	B6	83.068
B6	B3	H7	134.384	B6	B3	H11	109.774
B6	B3	H14	48.466	B6	B5	H9	134.384
B6	B5	H12	109.774	B6	B5	H13	48.466
H7	B3	H11	108.971	H7	B3	H14	108.971
H8	B4	H11	108.971	H8	B4	H12	108.971
H9	B5	H12	108.971	H9	B5	H13	108.971
H10	B6	H13	108.971	H10	B6	H14	108.971

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	B	-0.078
2	H	-0.025
3	B	-0.013
4	B	-0.013
5	B	-0.013
6	B	-0.013
7	H	0.001
8	H	0.001
9	H	0.001
10	H	0.001
11	H	0.037
12	H	0.037
13	H	0.037
14	H	0.037

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	-2.998	2.998
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.339	0.000	0.000
y	0.000	-34.339	0.000
z	0.000	0.000	-33.607

Traceless
	x	y	z
x	-0.366	0.000	0.000
y	0.000	-0.366	0.000
z	0.000	0.000	0.731

Polar
3z²-r²	1.463
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	5.323	0.000	0.000
y	0.000	5.323	0.000
z	0.000	0.000	3.880

<r²> (average value of r²) Å²

<r²>	98.661
(<r²>)^1/2	9.933

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: wB97X-D/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: wB97X-D/STO-3G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)