CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-129.581621
Energy at 298.15K	-129.592117
HF Energy	-129.581621
Nuclear repulsion energy	135.803031

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2737	2630	29.86
2	A₁	2722	2616	13.43
3	A₁	2048	1968	18.30
4	A₁	1138	1094	4.78
5	A₁	1000	961	0.65
6	A₁	821	789	2.01
7	A₁	712	685	0.32
8	A₂	1525	1465	0.00
9	A₂	862	828	0.00
10	B₁	2010	1932	0.00
11	B₁	1005	966	0.00
12	B₁	785	754	0.00
13	B₁	605	581	0.00
14	B₂	2709	2604	0.00
15	B₂	1735	1667	0.00
16	B₂	802	771	0.00
17	B₂	728	700	0.00
18	B₂	487	468	0.00
19	E	2719	2613	109.05
19	E	2719	2613	109.05
20	E	2008	1930	21.95
20	E	2008	1930	21.95
21	E	1604	1542	73.86
21	E	1604	1542	73.86
22	E	1050	1010	1.77
22	E	1050	1010	1.77
23	E	952	915	4.91
23	E	952	915	4.91
24	E	903	868	20.85
24	E	903	868	20.85
25	E	806	775	0.01
25	E	806	775	0.01
26	E	645	620	8.62
26	E	645	620	8.62
27	E	593	570	2.01
27	E	593	570	2.01

Unscaled Zero Point Vibrational Energy (zpe) 23494.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 22582.8 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/cc-pVDZ

A	B	C
0.23476	0.23476	0.16505

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.987
H2	0.000	0.000	2.175
B3	0.000	1.267	-0.142
B4	1.267	0.000	-0.142
B5	0.000	-1.267	-0.142
B6	-1.267	0.000	-0.142
H7	0.000	2.451	-0.015
H8	2.451	0.000	-0.015
H9	0.000	-2.451	-0.015
H10	-2.451	0.000	-0.015
H11	0.948	0.948	-1.051
H12	0.948	-0.948	-1.051
H13	-0.948	-0.948	-1.051
H14	-0.948	0.948	-1.051

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1885	1.6968	1.6968	1.6968	1.6968	2.6480	2.6480	2.6480	2.6480	2.4399	2.4399	2.4399	2.4399
H2	1.1885		2.6411	2.6411	2.6411	2.6411	3.2873	3.2873	3.2873	3.2873	3.4944	3.4944	3.4944	3.4944
B3	1.6968	2.6411		1.7914	2.5335	1.7914	1.1912	2.7621	3.7201	2.7621	1.3518	2.5753	2.5753	1.3518
B4	1.6968	2.6411	1.7914		1.7914	2.5335	2.7621	1.1912	2.7621	3.7201	1.3518	1.3518	2.5753	2.5753
B5	1.6968	2.6411	2.5335	1.7914		1.7914	3.7201	2.7621	1.1912	2.7621	2.5753	1.3518	1.3518	2.5753
B6	1.6968	2.6411	1.7914	2.5335	1.7914		2.7621	3.7201	2.7621	1.1912	2.5753	2.5753	1.3518	1.3518
H7	2.6480	3.2873	1.1912	2.7621	3.7201	2.7621		3.4665	4.9024	3.4665	2.0572	3.6782	3.6782	2.0572
H8	2.6480	3.2873	2.7621	1.1912	2.7621	3.7201	3.4665		3.4665	4.9024	2.0572	2.0572	3.6782	3.6782
H9	2.6480	3.2873	3.7201	2.7621	1.1912	2.7621	4.9024	3.4665		3.4665	3.6782	2.0572	2.0572	3.6782
H10	2.6480	3.2873	2.7621	3.7201	2.7621	1.1912	3.4665	4.9024	3.4665		3.6782	3.6782	2.0572	2.0572
H11	2.4399	3.4944	1.3518	1.3518	2.5753	2.5753	2.0572	2.0572	3.6782	3.6782		1.8964	2.6820	1.8964
H12	2.4399	3.4944	2.5753	1.3518	1.3518	2.5753	3.6782	2.0572	2.0572	3.6782	1.8964		1.8964	2.6820
H13	2.4399	3.4944	2.5753	2.5753	1.3518	1.3518	3.6782	3.6782	2.0572	2.0572	2.6820	1.8964		1.8964
H14	2.4399	3.4944	1.3518	2.5753	2.5753	1.3518	2.0572	3.6782	3.6782	2.0572	1.8964	2.6820	1.8964

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.138	B1	B3	B6	58.138
B1	B3	H7	132.166	B1	B3	H11	105.763
B1	B3	H14	105.763	B1	B4	B3	58.138
B1	B4	B5	58.138	B1	B4	H11	105.763
B1	B4	H12	105.763	B1	B5	B6	58.138
B1	B5	H9	132.166	B1	B5	H12	105.763
B1	B5	H13	105.763	B1	B6	H10	132.166
B1	B6	H13	105.763	B1	B6	H14	105.763
B2	B1	B3	131.709	B2	B1	B4	131.709
B2	B1	B5	131.709	B2	B1	B6	131.709
B3	B1	B4	63.724	B3	B1	B5	96.581
B3	B1	B6	63.724	B3	B4	B5	90.000
B3	B4	H8	134.674	B3	B4	H11	48.501
B3	B4	H12	109.231	B3	B6	B5	90.000
B3	B6	H10	134.674	B3	B6	H13	109.231
B3	B6	H14	48.501	B3	H11	B4	82.997
B3	H14	B6	82.997	B4	B1	B5	63.724
B4	B1	B6	96.581	B4	B3	B6	90.000
B4	B3	H7	134.674	B4	B3	H11	48.501
B4	B3	H14	109.231	B4	B5	B6	90.000
B4	B5	H9	134.674	B4	B5	H12	48.501
B4	B5	H13	109.231	B4	H12	B5	82.997
B5	B1	B6	63.724	B5	B4	H8	134.674
B5	B4	H11	109.231	B5	B4	H12	48.501
B5	B6	H10	134.674	B5	B6	H13	48.501
B5	B6	H14	109.231	B5	H13	B6	82.997
B6	B3	H7	134.674	B6	B3	H11	109.231
B6	B3	H14	48.501	B6	B5	H9	134.674
B6	B5	H12	109.231	B6	B5	H13	48.501
H7	B3	H11	107.821	H7	B3	H14	107.821
H8	B4	H11	107.821	H8	B4	H12	107.821
H9	B5	H12	107.821	H9	B5	H13	107.821
H10	B6	H13	107.821	H10	B6	H14	107.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	B	-0.037
2	H	-0.025
3	B	-0.115
4	B	-0.115
5	B	-0.115
6	B	-0.115
7	H	0.039
8	H	0.039
9	H	0.039
10	H	0.039
11	H	0.092
12	H	0.092
13	H	0.092
14	H	0.092

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	-2.306	2.306
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.961	0.000	0.000
y	0.000	-35.961	0.000
z	0.000	0.000	-35.621

Traceless
	x	y	z
x	-0.170	0.000	0.000
y	0.000	-0.170	0.000
z	0.000	0.000	0.340

Polar
3z²-r²	0.680
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	10.396	0.000	0.000
y	0.000	10.396	0.000
z	0.000	0.000	8.798

<r²> (average value of r²) Å²

<r²>	100.138
(<r²>)^1/2	10.007

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)