CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-129.631310
Energy at 298.15K	-129.641832
HF Energy	-129.631310
Nuclear repulsion energy	136.077879

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2756	2614	25.55
2	A₁	2743	2602	20.58
3	A₁	2047	1941	23.31
4	A₁	1190	1128	6.86
5	A₁	1030	977	0.45
6	A₁	826	783	2.60
7	A₁	724	686	0.45
8	A₂	1488	1411	0.00
9	A₂	871	826	0.00
10	B₁	2005	1901	0.00
11	B₁	1041	988	0.00
12	B₁	786	746	0.00
13	B₁	632	599	0.00
14	B₂	2735	2593	0.00
15	B₂	1729	1640	0.00
16	B₂	811	769	0.00
17	B₂	731	693	0.00
18	B₂	496	471	0.00
19	E	2743	2602	104.53
19	E	2743	2602	104.53
20	E	2005	1901	25.63
20	E	2005	1901	25.63
21	E	1593	1510	78.59
21	E	1593	1510	78.59
22	E	1104	1047	2.24
22	E	1104	1047	2.24
23	E	959	910	11.23
23	E	959	910	11.23
24	E	923	875	18.91
24	E	923	875	18.91
25	E	814	772	0.18
25	E	814	772	0.18
26	E	647	613	12.04
26	E	647	613	12.04
27	E	596	565	2.36
27	E	596	565	2.36

Unscaled Zero Point Vibrational Energy (zpe) 23703.9 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 22478.4 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 mPW1PW91/6-31G*

A	B	C
0.23582	0.23582	0.16537

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

Geometric Data calculated at mPW1PW91/6-31G*

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	2.166
B3	0.000	1.265	-0.143
B4	1.265	0.000	-0.143
B5	0.000	-1.265	-0.143
B6	-1.265	0.000	-0.143
H7	0.000	2.444	-0.011
H8	2.444	0.000	-0.011
H9	0.000	-2.444	-0.011
H10	-2.444	0.000	-0.011
H11	0.955	0.955	-1.041
H12	0.955	-0.955	-1.041
H13	-0.955	-0.955	-1.041
H14	-0.955	0.955	-1.041

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1850	1.6928	1.6928	1.6928	1.6928	2.6383	2.6383	2.6383	2.6383	2.4325	2.4325	2.4325	2.4325
H2	1.1850		2.6335	2.6335	2.6335	2.6335	3.2738	3.2738	3.2738	3.2738	3.4807	3.4807	3.4807	3.4807
B3	1.6928	2.6335		1.7893	2.5304	1.7893	1.1866	2.7556	3.7120	2.7556	1.3473	2.5788	2.5788	1.3473
B4	1.6928	2.6335	1.7893		1.7893	2.5304	2.7556	1.1866	2.7556	3.7120	1.3473	1.3473	2.5788	2.5788
B5	1.6928	2.6335	2.5304	1.7893		1.7893	3.7120	2.7556	1.1866	2.7556	2.5788	1.3473	1.3473	2.5788
B6	1.6928	2.6335	1.7893	2.5304	1.7893		2.7556	3.7120	2.7556	1.1866	2.5788	2.5788	1.3473	1.3473
H7	2.6383	3.2738	1.1866	2.7556	3.7120	2.7556		3.4570	4.8889	3.4570	2.0472	3.6787	3.6787	2.0472
H8	2.6383	3.2738	2.7556	1.1866	2.7556	3.7120	3.4570		3.4570	4.8889	2.0472	2.0472	3.6787	3.6787
H9	2.6383	3.2738	3.7120	2.7556	1.1866	2.7556	4.8889	3.4570		3.4570	3.6787	2.0472	2.0472	3.6787
H10	2.6383	3.2738	2.7556	3.7120	2.7556	1.1866	3.4570	4.8889	3.4570		3.6787	3.6787	2.0472	2.0472
H11	2.4325	3.4807	1.3473	1.3473	2.5788	2.5788	2.0472	2.0472	3.6787	3.6787		1.9108	2.7022	1.9108
H12	2.4325	3.4807	2.5788	1.3473	1.3473	2.5788	3.6787	2.0472	2.0472	3.6787	1.9108		1.9108	2.7022
H13	2.4325	3.4807	2.5788	2.5788	1.3473	1.3473	3.6787	3.6787	2.0472	2.0472	2.7022	1.9108		1.9108
H14	2.4325	3.4807	1.3473	2.5788	2.5788	1.3473	2.0472	3.6787	3.6787	2.0472	1.9108	2.7022	1.9108

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.096	B1	B3	B6	58.096
B1	B3	H7	131.982	B1	B3	H11	105.722
B1	B3	H14	105.722	B1	B4	B3	58.096
B1	B4	B5	58.096	B1	B4	H11	105.722
B1	B4	H12	105.722	B1	B5	B6	58.096
B1	B5	H9	131.982	B1	B5	H12	105.722
B1	B5	H13	105.722	B1	B6	H10	131.982
B1	B6	H13	105.722	B1	B6	H14	105.722
B2	B1	B3	131.634	B2	B1	B4	131.634
B2	B1	B5	131.634	B2	B1	B6	131.634
B3	B1	B4	63.808	B3	B1	B5	96.732
B3	B1	B6	63.808	B3	B4	B5	90.000
B3	B4	H8	134.646	B3	B4	H11	48.394
B3	B4	H12	109.804	B3	B6	B5	90.000
B3	B6	H10	134.646	B3	B6	H13	109.804
B3	B6	H14	48.394	B3	H11	B4	83.212
B3	H14	B6	83.212	B4	B1	B5	63.808
B4	B1	B6	96.732	B4	B3	B6	90.000
B4	B3	H7	134.646	B4	B3	H11	48.394
B4	B3	H14	109.804	B4	B5	B6	90.000
B4	B5	H9	134.646	B4	B5	H12	48.394
B4	B5	H13	109.804	B4	H12	B5	83.212
B5	B1	B6	63.808	B5	B4	H8	134.646
B5	B4	H11	109.804	B5	B4	H12	48.394
B5	B6	H10	134.646	B5	B6	H13	48.394
B5	B6	H14	109.804	B5	H13	B6	83.212
B6	B3	H7	134.646	B6	B3	H11	109.804
B6	B3	H14	48.394	B6	B5	H9	134.646
B6	B5	H12	109.804	B6	B5	H13	48.394
H7	B3	H11	107.616	H7	B3	H14	107.616
H8	B4	H11	107.616	H8	B4	H12	107.616
H9	B5	H12	107.616	H9	B5	H13	107.616
H10	B6	H13	107.616	H10	B6	H14	107.616

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	B	0.112
2	H	0.049
3	B	-0.237
4	B	-0.237
5	B	-0.237
6	B	-0.237
7	H	0.074
8	H	0.074
9	H	0.074
10	H	0.074
11	H	0.123
12	H	0.123
13	H	0.123
14	H	0.123

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	-2.279	2.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.498	0.000	0.000
y	0.000	-35.498	0.000
z	0.000	0.000	-35.457

Traceless
	x	y	z
x	-0.021	0.000	0.000
y	0.000	-0.021	0.000
z	0.000	0.000	0.041

Polar
3z²-r²	0.083
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	9.668	0.000	0.000
y	0.000	9.668	0.000
z	0.000	0.000	7.996

<r²> (average value of r²) Å²

<r²>	99.639
(<r²>)^1/2	9.982

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)