CCCBDB calculation results Page

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

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-127.778144
Energy at 298.15K	-127.788357
HF Energy	-127.698808
Nuclear repulsion energy	135.786567

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3187	0.01
2	A₁	3172	3172	0.07
3	A₁	2243	2243	0.19
4	A₁	1337	1337	4.26
5	A₁	1139	1139	0.43
6	A₁	891	891	9.49
7	A₁	794	794	2.68
8	A₂	1413	1413	0.00
9	A₂	815	815	0.00
10	B₁	2208	2208	0.00
11	B₁	1174	1174	0.00
12	B₁	828	828	0.00
13	B₁	696	696	0.00
14	B₂	3164	3164	0.00
15	B₂	1783	1783	0.00
16	B₂	881	881	0.00
17	B₂	750	750	0.00
18	B₂	445	445	0.00
19	E	3168	3168	2.28
19	E	3168	3168	2.28
20	E	2217	2217	3.34
20	E	2217	2217	3.34
21	E	1606	1606	132.92
21	E	1606	1606	132.92
22	E	1234	1234	16.46
22	E	1234	1234	16.46
23	E	1073	1073	0.39
23	E	1073	1073	0.39
24	E	1008	1008	61.56
24	E	1008	1008	61.56
25	E	882	882	1.27
25	E	882	882	1.27
26	E	646	646	27.62
26	E	646	646	27.62
27	E	604	604	30.59
27	E	604	604	30.59

Unscaled Zero Point Vibrational Energy (zpe) 25897.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 25897.9 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/STO-3G

A	B	C
0.23509	0.23509	0.16269

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.961
H2	0.000	0.000	2.115
B3	0.000	1.282	-0.142
B4	1.282	0.000	-0.142
B5	0.000	-1.282	-0.142
B6	-1.282	0.000	-0.142
H7	0.000	2.430	0.025
H8	2.430	0.000	0.025
H9	0.000	-2.430	0.025
H10	-2.430	0.000	0.025
H11	0.961	0.961	-1.047
H12	0.961	-0.961	-1.047
H13	-0.961	-0.961	-1.047
H14	-0.961	0.961	-1.047

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1537	1.6912	1.6912	1.6912	1.6912	2.6042	2.6042	2.6042	2.6042	2.4244	2.4244	2.4244	2.4244
H2	1.1537		2.5954	2.5954	2.5954	2.5954	3.2052	3.2052	3.2052	3.2052	3.4412	3.4412	3.4412	3.4412
B3	1.6912	2.5954		1.8129	2.5639	1.8129	1.1603	2.7526	3.7158	2.7526	1.3583	2.6020	2.6020	1.3583
B4	1.6912	2.5954	1.8129		1.8129	2.5639	2.7526	1.1603	2.7526	3.7158	1.3583	1.3583	2.6020	2.6020
B5	1.6912	2.5954	2.5639	1.8129		1.8129	3.7158	2.7526	1.1603	2.7526	2.6020	1.3583	1.3583	2.6020
B6	1.6912	2.5954	1.8129	2.5639	1.8129		2.7526	3.7158	2.7526	1.1603	2.6020	2.6020	1.3583	1.3583
H7	2.6042	3.2052	1.1603	2.7526	3.7158	2.7526		3.4367	4.8603	3.4367	2.0570	3.6835	3.6835	2.0570
H8	2.6042	3.2052	2.7526	1.1603	2.7526	3.7158	3.4367		3.4367	4.8603	2.0570	2.0570	3.6835	3.6835
H9	2.6042	3.2052	3.7158	2.7526	1.1603	2.7526	4.8603	3.4367		3.4367	3.6835	2.0570	2.0570	3.6835
H10	2.6042	3.2052	2.7526	3.7158	2.7526	1.1603	3.4367	4.8603	3.4367		3.6835	3.6835	2.0570	2.0570
H11	2.4244	3.4412	1.3583	1.3583	2.6020	2.6020	2.0570	2.0570	3.6835	3.6835		1.9211	2.7169	1.9211
H12	2.4244	3.4412	2.6020	1.3583	1.3583	2.6020	3.6835	2.0570	2.0570	3.6835	1.9211		1.9211	2.7169
H13	2.4244	3.4412	2.6020	2.6020	1.3583	1.3583	3.6835	3.6835	2.0570	2.0570	2.7169	1.9211		1.9211
H14	2.4244	3.4412	1.3583	2.6020	2.6020	1.3583	2.0570	3.6835	3.6835	2.0570	1.9211	2.7169	1.9211

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.588	B1	B3	B6	57.588
B1	B3	H7	131.022	B1	B3	H11	104.786
B1	B3	H14	104.786	B1	B4	B3	57.588
B1	B4	B5	57.588	B1	B4	H11	104.786
B1	B4	H12	104.786	B1	B5	B6	57.588
B1	B5	H9	131.022	B1	B5	H12	104.786
B1	B5	H13	104.786	B1	B6	H10	131.022
B1	B6	H13	104.786	B1	B6	H14	104.786
B2	B1	B3	130.710	B2	B1	B4	130.710
B2	B1	B5	130.710	B2	B1	B6	130.710
B3	B1	B4	64.824	B3	B1	B5	98.580
B3	B1	B6	64.824	B3	B4	B5	90.000
B3	B4	H8	134.408	B3	B4	H11	48.137
B3	B4	H12	109.435	B3	B6	B5	90.000
B3	B6	H10	134.408	B3	B6	H13	109.435
B3	B6	H14	48.137	B3	H11	B4	83.726
B3	H14	B6	83.726	B4	B1	B5	64.824
B4	B1	B6	98.580	B4	B3	B6	90.000
B4	B3	H7	134.408	B4	B3	H11	48.137
B4	B3	H14	109.435	B4	B5	B6	90.000
B4	B5	H9	134.408	B4	B5	H12	48.137
B4	B5	H13	109.435	B4	H12	B5	83.726
B5	B1	B6	64.824	B5	B4	H8	134.408
B5	B4	H11	109.435	B5	B4	H12	48.137
B5	B6	H10	134.408	B5	B6	H13	48.137
B5	B6	H14	109.435	B5	H13	B6	83.726
B6	B3	H7	134.408	B6	B3	H11	109.435
B6	B3	H14	48.137	B6	B5	H9	134.408
B6	B5	H12	109.435	B6	B5	H13	48.137
H7	B3	H11	109.266	H7	B3	H14	109.266
H8	B4	H11	109.266	H8	B4	H12	109.266
H9	B5	H12	109.266	H9	B5	H13	109.266
H10	B6	H13	109.266	H10	B6	H14	109.266

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.077
2	H	-0.033
3	B	0.007
4	B	0.007
5	B	0.007
6	B	0.007
7	H	-0.006
8	H	-0.006
9	H	-0.006
10	H	-0.006
11	H	0.026
12	H	0.026
13	H	0.026
14	H	0.026

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	-2.935	2.935
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.507	0.000	0.000
y	0.000	-34.507	0.000
z	0.000	0.000	-33.889

Traceless
	x	y	z
x	-0.309	0.000	0.000
y	0.000	-0.309	0.000
z	0.000	0.000	0.618

Polar
3z²-r²	1.236
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	5.342	0.000	0.000
y	0.000	5.342	0.000
z	0.000	0.000	3.850

<r²> (average value of r²) Å²

<r²>	99.175
(<r²>)^1/2	9.959

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B2PLYP/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: B2PLYP/STO-3G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)