CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-129.678746
Energy at 298.15K	-129.689179
HF Energy	-129.678746
Nuclear repulsion energy	135.812985

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2729	2627	22.69
2	A₁	2715	2614	35.65
3	A₁	2007	1932	26.69
4	A₁	1178	1134	6.04
5	A₁	1019	981	0.41
6	A₁	816	786	1.98
7	A₁	716	690	0.55
8	A₂	1415	1362	0.00
9	A₂	850	818	0.00
10	B₁	1956	1883	0.00
11	B₁	1040	1001	0.00
12	B₁	760	732	0.00
13	B₁	625	601	0.00
14	B₂	2709	2608	0.00
15	B₂	1669	1606	0.00
16	B₂	803	773	0.00
17	B₂	708	681	0.00
18	B₂	474	456	0.00
19	E	2717	2616	126.53
19	E	2717	2616	126.53
20	E	1962	1889	30.52
20	E	1962	1889	30.52
21	E	1530	1473	84.84
21	E	1530	1473	84.84
22	E	1092	1052	4.12
22	E	1092	1052	4.12
23	E	945	910	14.07
23	E	945	910	14.07
24	E	915	881	20.34
24	E	915	881	20.34
25	E	797	768	0.06
25	E	797	768	0.06
26	E	631	607	19.10
26	E	631	607	19.10
27	E	581	559	2.21
27	E	581	559	2.21

Unscaled Zero Point Vibrational Energy (zpe) 23264.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 22396.2 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 B3LYPultrafine/6-31+G**

A	B	C
0.23491	0.23491	0.16399

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.977
H2	0.000	0.000	2.160
B3	0.000	1.272	-0.144
B4	1.272	0.000	-0.144
B5	0.000	-1.272	-0.144
B6	-1.272	0.000	-0.144
H7	0.000	2.447	-0.004
H8	2.447	0.000	-0.004
H9	0.000	-2.447	-0.004
H10	-2.447	0.000	-0.004
H11	0.959	0.959	-1.036
H12	0.959	-0.959	-1.036
H13	-0.959	-0.959	-1.036
H14	-0.959	0.959	-1.036

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1826	1.6956	1.6956	1.6956	1.6956	2.6366	2.6366	2.6366	2.6366	2.4271	2.4271	2.4271	2.4271
H2	1.1826		2.6317	2.6317	2.6317	2.6317	3.2666	3.2666	3.2666	3.2666	3.4713	3.4713	3.4713	3.4713
B3	1.6956	2.6317		1.7987	2.5437	1.7987	1.1838	2.7616	3.7218	2.7616	1.3462	2.5868	2.5868	1.3462
B4	1.6956	2.6317	1.7987		1.7987	2.5437	2.7616	1.1838	2.7616	3.7218	1.3462	1.3462	2.5868	2.5868
B5	1.6956	2.6317	2.5437	1.7987		1.7987	3.7218	2.7616	1.1838	2.7616	2.5868	1.3462	1.3462	2.5868
B6	1.6956	2.6317	1.7987	2.5437	1.7987		2.7616	3.7218	2.7616	1.1838	2.5868	2.5868	1.3462	1.3462
H7	2.6366	3.2666	1.1838	2.7616	3.7218	2.7616		3.4610	4.8946	3.4610	2.0492	3.6862	3.6862	2.0492
H8	2.6366	3.2666	2.7616	1.1838	2.7616	3.7218	3.4610		3.4610	4.8946	2.0492	2.0492	3.6862	3.6862
H9	2.6366	3.2666	3.7218	2.7616	1.1838	2.7616	4.8946	3.4610		3.4610	3.6862	2.0492	2.0492	3.6862
H10	2.6366	3.2666	2.7616	3.7218	2.7616	1.1838	3.4610	4.8946	3.4610		3.6862	3.6862	2.0492	2.0492
H11	2.4271	3.4713	1.3462	1.3462	2.5868	2.5868	2.0492	2.0492	3.6862	3.6862		1.9182	2.7128	1.9182
H12	2.4271	3.4713	2.5868	1.3462	1.3462	2.5868	3.6862	2.0492	2.0492	3.6862	1.9182		1.9182	2.7128
H13	2.4271	3.4713	2.5868	2.5868	1.3462	1.3462	3.6862	3.6862	2.0492	2.0492	2.7128	1.9182		1.9182
H14	2.4271	3.4713	1.3462	2.5868	2.5868	1.3462	2.0492	3.6862	3.6862	2.0492	1.9182	2.7128	1.9182

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.968	B1	B3	B6	57.968
B1	B3	H7	131.786	B1	B3	H11	105.286
B1	B3	H14	105.286	B1	B4	B3	57.968
B1	B4	B5	57.968	B1	B4	H11	105.286
B1	B4	H12	105.286	B1	B5	B6	57.968
B1	B5	H9	131.786	B1	B5	H12	105.286
B1	B5	H13	105.286	B1	B6	H10	131.786
B1	B6	H13	105.286	B1	B6	H14	105.286
B2	B1	B3	131.402	B2	B1	B4	131.402
B2	B1	B5	131.402	B2	B1	B6	131.402
B3	B1	B4	64.063	B3	B1	B5	97.195
B3	B1	B6	64.063	B3	B4	B5	90.000
B3	B4	H8	134.597	B3	B4	H11	48.082
B3	B4	H12	109.848	B3	B6	B5	90.000
B3	B6	H10	134.597	B3	B6	H13	109.848
B3	B6	H14	48.082	B3	H11	B4	83.837
B3	H14	B6	83.837	B4	B1	B5	64.063
B4	B1	B6	97.195	B4	B3	B6	90.000
B4	B3	H7	134.597	B4	B3	H11	48.082
B4	B3	H14	109.848	B4	B5	B6	90.000
B4	B5	H9	134.597	B4	B5	H12	48.082
B4	B5	H13	109.848	B4	H12	B5	83.837
B5	B1	B6	64.063	B5	B4	H8	134.597
B5	B4	H11	109.848	B5	B4	H12	48.082
B5	B6	H10	134.597	B5	B6	H13	48.082
B5	B6	H14	109.848	B5	H13	B6	83.837
B6	B3	H7	134.597	B6	B3	H11	109.848
B6	B3	H14	48.082	B6	B5	H9	134.597
B6	B5	H12	109.848	B6	B5	H13	48.082
H7	B3	H11	108.012	H7	B3	H14	108.012
H8	B4	H11	108.012	H8	B4	H12	108.012
H9	B5	H12	108.012	H9	B5	H13	108.012
H10	B6	H13	108.012	H10	B6	H14	108.012

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	B	0.008
2	H	-0.011
3	B	-0.073
4	B	-0.073
5	B	-0.073
6	B	-0.073
7	H	0.027
8	H	0.027
9	H	0.027
10	H	0.027
11	H	0.046
12	H	0.046
13	H	0.046
14	H	0.046

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	-2.258	2.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.509	0.000	0.000
y	0.000	-36.509	0.000
z	0.000	0.000	-36.581

Traceless
	x	y	z
x	0.036	0.000	0.000
y	0.000	0.036	0.000
z	0.000	0.000	-0.072

Polar
3z²-r²	-0.144
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	10.490	0.000	0.000
y	0.000	10.490	0.000
z	0.000	0.000	8.977

<r²> (average value of r²) Å²

<r²>	100.631
(<r²>)^1/2	10.031

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYPultrafine/6-31+G**

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: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)