CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-128.588824
Energy at 298.15K	-128.599453
HF Energy	-128.588824
Nuclear repulsion energy	134.532380

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2817	2558	14.22
2	A₁	2785	2529	69.00
3	A₁	2069	1879	52.63
4	A₁	1246	1132	4.94
5	A₁	1070	972	1.28
6	A₁	848	770	3.43
7	A₁	743	674	0.65
8	A₂	1479	1343	0.00
9	A₂	834	757	0.00
10	B₁	2009	1824	0.00
11	B₁	1113	1011	0.00
12	B₁	768	697	0.00
13	B₁	635	576	0.00
14	B₂	2795	2538	0.00
15	B₂	1780	1616	0.00
16	B₂	855	776	0.00
17	B₂	726	659	0.00
18	B₂	477	433	0.00
19	E	2803	2546	169.68
19	E	2803	2546	169.68
20	E	2017	1831	61.48
20	E	2017	1831	61.48
21	E	1624	1475	177.01
21	E	1624	1475	177.01
22	E	1154	1048	17.59
22	E	1154	1048	17.59
23	E	1002	910	12.26
23	E	1002	910	12.26
24	E	956	868	46.51
24	E	956	868	46.51
25	E	815	740	1.03
25	E	815	740	1.03
26	E	660	600	40.15
26	E	660	600	40.15
27	E	572	519	2.63
27	E	572	519	2.63

Unscaled Zero Point Vibrational Energy (zpe) 24128.0 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 21908.2 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 HF/cc-pVDZ

A	B	C
0.23040	0.23040	0.16020

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.981
H2	0.000	0.000	2.169
B3	0.000	1.289	-0.145
B4	1.289	0.000	-0.145
B5	0.000	-1.289	-0.145
B6	-1.289	0.000	-0.145
H7	0.000	2.468	-0.003
H8	2.468	0.000	-0.003
H9	0.000	-2.468	-0.003
H10	-2.468	0.000	-0.003
H11	0.965	0.965	-1.041
H12	0.965	-0.965	-1.041
H13	-0.965	-0.965	-1.041
H14	-0.965	0.965	-1.041

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1876	1.7119	1.7119	1.7119	1.7119	2.6568	2.6568	2.6568	2.6568	2.4402	2.4402	2.4402	2.4402
H2	1.1876		2.6489	2.6489	2.6489	2.6489	3.2876	3.2876	3.2876	3.2876	3.4884	3.4884	3.4884	3.4884
B3	1.7119	2.6489		1.8229	2.5780	1.8229	1.1870	2.7875	3.7592	2.7875	1.3563	2.6109	2.6109	1.3563
B4	1.7119	2.6489	1.8229		1.8229	2.5780	2.7875	1.1870	2.7875	3.7592	1.3563	1.3563	2.6109	2.6109
B5	1.7119	2.6489	2.5780	1.8229		1.8229	3.7592	2.7875	1.1870	2.7875	2.6109	1.3563	1.3563	2.6109
B6	1.7119	2.6489	1.8229	2.5780	1.8229		2.7875	3.7592	2.7875	1.1870	2.6109	2.6109	1.3563	1.3563
H7	2.6568	3.2876	1.1870	2.7875	3.7592	2.7875		3.4896	4.9350	3.4896	2.0653	3.7139	3.7139	2.0653
H8	2.6568	3.2876	2.7875	1.1870	2.7875	3.7592	3.4896		3.4896	4.9350	2.0653	2.0653	3.7139	3.7139
H9	2.6568	3.2876	3.7592	2.7875	1.1870	2.7875	4.9350	3.4896		3.4896	3.7139	2.0653	2.0653	3.7139
H10	2.6568	3.2876	2.7875	3.7592	2.7875	1.1870	3.4896	4.9350	3.4896		3.7139	3.7139	2.0653	2.0653
H11	2.4402	3.4884	1.3563	1.3563	2.6109	2.6109	2.0653	2.0653	3.7139	3.7139		1.9307	2.7304	1.9307
H12	2.4402	3.4884	2.6109	1.3563	1.3563	2.6109	3.7139	2.0653	2.0653	3.7139	1.9307		1.9307	2.7304
H13	2.4402	3.4884	2.6109	2.6109	1.3563	1.3563	3.7139	3.7139	2.0653	2.0653	2.7304	1.9307		1.9307
H14	2.4402	3.4884	1.3563	2.6109	2.6109	1.3563	2.0653	3.7139	3.7139	2.0653	1.9307	2.7304	1.9307

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.829	B1	B3	B6	57.829
B1	B3	H7	131.997	B1	B3	H11	104.777
B1	B3	H14	104.777	B1	B4	B3	57.829
B1	B4	B5	57.829	B1	B4	H11	104.777
B1	B4	H12	104.777	B1	B5	B6	57.829
B1	B5	H9	131.997	B1	B5	H12	104.777
B1	B5	H13	104.777	B1	B6	H10	131.997
B1	B6	H13	104.777	B1	B6	H14	104.777
B2	B1	B3	131.150	B2	B1	B4	131.150
B2	B1	B5	131.150	B2	B1	B6	131.150
B3	B1	B4	64.342	B3	B1	B5	97.701
B3	B1	B6	64.342	B3	B4	B5	90.000
B3	B4	H8	134.592	B3	B4	H11	47.778
B3	B4	H12	109.543	B3	B6	B5	90.000
B3	B6	H10	134.592	B3	B6	H13	109.543
B3	B6	H14	47.778	B3	H11	B4	84.444
B3	H14	B6	84.444	B4	B1	B5	64.342
B4	B1	B6	97.701	B4	B3	B6	90.000
B4	B3	H7	134.592	B4	B3	H11	47.778
B4	B3	H14	109.543	B4	B5	B6	90.000
B4	B5	H9	134.592	B4	B5	H12	47.778
B4	B5	H13	109.543	B4	H12	B5	84.444
B5	B1	B6	64.342	B5	B4	H8	134.592
B5	B4	H11	109.543	B5	B4	H12	47.778
B5	B6	H10	134.592	B5	B6	H13	47.778
B5	B6	H14	109.543	B5	H13	B6	84.444
B6	B3	H7	134.592	B6	B3	H11	109.543
B6	B3	H14	47.778	B6	B5	H9	134.592
B6	B5	H12	109.543	B6	B5	H13	47.778
H7	B3	H11	108.408	H7	B3	H14	108.408
H8	B4	H11	108.408	H8	B4	H12	108.408
H9	B5	H12	108.408	H9	B5	H13	108.408
H10	B6	H13	108.408	H10	B6	H14	108.408

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	B	-0.074
2	H	-0.039
3	B	-0.020
4	B	-0.020
5	B	-0.020
6	B	-0.020
7	H	0.012
8	H	0.012
9	H	0.012
10	H	0.012
11	H	0.036
12	H	0.036
13	H	0.036
14	H	0.036

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	-2.329	2.329
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.938	0.000	0.000
y	0.000	-36.938	0.000
z	0.000	0.000	-37.452

Traceless
	x	y	z
x	0.257	0.000	0.000
y	0.000	0.257	0.000
z	0.000	0.000	-0.514

Polar
3z²-r²	-1.028
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	10.164	0.000	0.000
y	0.000	10.164	0.000
z	0.000	0.000	8.686

<r²> (average value of r²) Å²

<r²>	102.496
(<r²>)^1/2	10.124

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: HF/cc-pVDZ

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: HF/cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)