CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-129.621038
Energy at 298.15K	-129.631604
HF Energy	-129.621038
Nuclear repulsion energy	136.772597

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2735	2618	28.02
2	A₁	2722	2605	15.19
3	A₁	2037	1950	13.60
4	A₁	1154	1104	3.43
5	A₁	1009	965	0.26
6	A₁	822	786	2.17
7	A₁	719	689	0.18
8	A₂	1531	1466	0.00
9	A₂	874	836	0.00
10	B₁	1995	1909	0.00
11	B₁	1021	977	0.00
12	B₁	785	751	0.00
13	B₁	609	583	0.00
14	B₂	2711	2595	0.00
15	B₂	1745	1670	0.00
16	B₂	816	781	0.00
17	B₂	732	700	0.00
18	B₂	492	471	0.00
19	E	2720	2603	106.39
19	E	2720	2603	106.39
20	E	1995	1910	19.52
20	E	1995	1910	19.52
21	E	1615	1546	71.36
21	E	1615	1546	71.36
22	E	1071	1025	2.23
22	E	1071	1025	2.23
23	E	953	912	10.37
23	E	953	912	10.37
24	E	914	875	18.76
24	E	914	875	18.76
25	E	811	776	0.00
25	E	811	776	0.00
26	E	651	623	9.70
26	E	651	623	9.70
27	E	602	576	1.96
27	E	602	576	1.96

Unscaled Zero Point Vibrational Energy (zpe) 23584.0 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 22572.3 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-pVTZ

A	B	C
0.23799	0.23799	0.16733

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

Geometric Data calculated at B1B95/cc-pVTZ

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	2.158
B3	0.000	1.258	-0.142
B4	1.258	0.000	-0.142
B5	0.000	-1.258	-0.142
B6	-1.258	0.000	-0.142
H7	0.000	2.431	-0.014
H8	2.431	0.000	-0.014
H9	0.000	-2.431	-0.014
H10	-2.431	0.000	-0.014
H11	0.944	0.944	-1.040
H12	0.944	-0.944	-1.040
H13	-0.944	-0.944	-1.040
H14	-0.944	0.944	-1.040

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1769	1.6872	1.6872	1.6872	1.6872	2.6268	2.6268	2.6268	2.6268	2.4225	2.4225	2.4225	2.4225
H2	1.1769		2.6224	2.6224	2.6224	2.6224	3.2602	3.2602	3.2602	3.2602	3.4659	3.4659	3.4659	3.4659
B3	1.6872	2.6224		1.7798	2.5170	1.7798	1.1792	2.7402	3.6915	2.7402	1.3402	2.5586	2.5586	1.3402
B4	1.6872	2.6224	1.7798		1.7798	2.5170	2.7402	1.1792	2.7402	3.6915	1.3402	1.3402	2.5586	2.5586
B5	1.6872	2.6224	2.5170	1.7798		1.7798	3.6915	2.7402	1.1792	2.7402	2.5586	1.3402	1.3402	2.5586
B6	1.6872	2.6224	1.7798	2.5170	1.7798		2.7402	3.6915	2.7402	1.1792	2.5586	2.5586	1.3402	1.3402
H7	2.6268	3.2602	1.1792	2.7402	3.6915	2.7402		3.4376	4.8615	3.4376	2.0383	3.6510	3.6510	2.0383
H8	2.6268	3.2602	2.7402	1.1792	2.7402	3.6915	3.4376		3.4376	4.8615	2.0383	2.0383	3.6510	3.6510
H9	2.6268	3.2602	3.6915	2.7402	1.1792	2.7402	4.8615	3.4376		3.4376	3.6510	2.0383	2.0383	3.6510
H10	2.6268	3.2602	2.7402	3.6915	2.7402	1.1792	3.4376	4.8615	3.4376		3.6510	3.6510	2.0383	2.0383
H11	2.4225	3.4659	1.3402	1.3402	2.5586	2.5586	2.0383	2.0383	3.6510	3.6510		1.8873	2.6690	1.8873
H12	2.4225	3.4659	2.5586	1.3402	1.3402	2.5586	3.6510	2.0383	2.0383	3.6510	1.8873		1.8873	2.6690
H13	2.4225	3.4659	2.5586	2.5586	1.3402	1.3402	3.6510	3.6510	2.0383	2.0383	2.6690	1.8873		1.8873
H14	2.4225	3.4659	1.3402	2.5586	2.5586	1.3402	2.0383	3.6510	3.6510	2.0383	1.8873	2.6690	1.8873

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.168	B1	B3	B6	58.168
B1	B3	H7	132.006	B1	B3	H11	105.729
B1	B3	H14	105.729	B1	B4	B3	58.168
B1	B4	B5	58.168	B1	B4	H11	105.729
B1	B4	H12	105.729	B1	B5	B6	58.168
B1	B5	H9	132.006	B1	B5	H12	105.729
B1	B5	H13	105.729	B1	B6	H10	132.006
B1	B6	H13	105.729	B1	B6	H14	105.729
B2	B1	B3	131.763	B2	B1	B4	131.763
B2	B1	B5	131.763	B2	B1	B6	131.763
B3	B1	B4	63.665	B3	B1	B5	96.474
B3	B1	B6	63.665	B3	B4	B5	90.000
B3	B4	H8	134.662	B3	B4	H11	48.394
B3	B4	H12	109.375	B3	B6	B5	90.000
B3	B6	H10	134.662	B3	B6	H13	109.375
B3	B6	H14	48.394	B3	H11	B4	83.212
B3	H14	B6	83.212	B4	B1	B5	63.665
B4	B1	B6	96.474	B4	B3	B6	90.000
B4	B3	H7	134.662	B4	B3	H11	48.394
B4	B3	H14	109.375	B4	B5	B6	90.000
B4	B5	H9	134.662	B4	B5	H12	48.394
B4	B5	H13	109.375	B4	H12	B5	83.212
B5	B1	B6	63.665	B5	B4	H8	134.662
B5	B4	H11	109.375	B5	B4	H12	48.394
B5	B6	H10	134.662	B5	B6	H13	48.394
B5	B6	H14	109.375	B5	H13	B6	83.212
B6	B3	H7	134.662	B6	B3	H11	109.375
B6	B3	H14	48.394	B6	B5	H9	134.662
B6	B5	H12	109.375	B6	B5	H13	48.394
H7	B3	H11	107.836	H7	B3	H14	107.836
H8	B4	H11	107.836	H8	B4	H12	107.836
H9	B5	H12	107.836	H9	B5	H13	107.836
H10	B6	H13	107.836	H10	B6	H14	107.836

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.180
2	H	0.011
3	B	-0.191
4	B	-0.191
5	B	-0.191
6	B	-0.191
7	H	0.041
8	H	0.041
9	H	0.041
10	H	0.041
11	H	0.192
12	H	0.192
13	H	0.192
14	H	0.192

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	-2.261	2.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.075	0.000	0.000
y	0.000	-36.075	0.000
z	0.000	0.000	-35.844

Traceless
	x	y	z
x	-0.116	0.000	0.000
y	0.000	-0.116	0.000
z	0.000	0.000	0.232

Polar
3z²-r²	0.463
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	10.563	0.000	0.000
y	0.000	10.563	0.000
z	0.000	0.000	9.037

<r²> (average value of r²) Å²

<r²>	99.128
(<r²>)^1/2	9.956

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B1B95/cc-pVTZ

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-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)