CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-128.887698
Energy at 298.15K	-128.898267
HF Energy	-128.887698
Nuclear repulsion energy	135.391412

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2805	2678	34.16
2	A₁	2787	2660	5.47
3	A₁	1977	1887	21.50
4	A₁	1203	1149	15.25
5	A₁	1032	985	0.06
6	A₁	810	773	3.53
7	A₁	738	705	0.49
8	A₂	1435	1370	0.00
9	A₂	848	809	0.00
10	B₁	1928	1840	0.00
11	B₁	1049	1001	0.00
12	B₁	772	737	0.00
13	B₁	636	608	0.00
14	B₂	2772	2647	0.00
15	B₂	1708	1631	0.00
16	B₂	818	781	0.00
17	B₂	743	709	0.00
18	B₂	482	460	0.00
19	E	2782	2655	75.40
19	E	2782	2655	75.40
20	E	1933	1845	21.06
20	E	1933	1845	21.06
21	E	1564	1493	81.88
21	E	1564	1493	81.88
22	E	1112	1061	3.74
22	E	1112	1061	3.74
23	E	959	915	5.65
23	E	959	915	5.65
24	E	934	891	24.24
24	E	934	891	24.24
25	E	828	791	0.46
25	E	828	791	0.46
26	E	648	619	21.85
26	E	648	619	21.85
27	E	594	567	0.54
27	E	594	567	0.54

Unscaled Zero Point Vibrational Energy (zpe) 23623.9 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 22551.3 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 mPW1PW91/3-21G

A	B	C
0.23335	0.23335	0.16314

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

Geometric Data calculated at mPW1PW91/3-21G

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	2.162
B3	0.000	1.277	-0.143
B4	1.277	0.000	-0.143
B5	0.000	-1.277	-0.143
B6	-1.277	0.000	-0.143
H7	0.000	2.451	-0.002
H8	2.451	0.000	-0.002
H9	0.000	-2.451	-0.002
H10	-2.451	0.000	-0.002
H11	0.950	0.950	-1.053
H12	0.950	-0.950	-1.053
H13	-0.950	-0.950	-1.053
H14	-0.950	0.950	-1.053

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1804	1.7012	1.7012	1.7012	1.7012	2.6409	2.6409	2.6409	2.6409	2.4376	2.4376	2.4376	2.4376
H2	1.1804		2.6345	2.6345	2.6345	2.6345	3.2692	3.2692	3.2692	3.2692	3.4837	3.4837	3.4837	3.4837
B3	1.7012	2.6345		1.8062	2.5543	1.8062	1.1826	2.7676	3.7311	2.7676	1.3556	2.5868	2.5868	1.3556
B4	1.7012	2.6345	1.8062		1.8062	2.5543	2.7676	1.1826	2.7676	3.7311	1.3556	1.3556	2.5868	2.5868
B5	1.7012	2.6345	2.5543	1.8062		1.8062	3.7311	2.7676	1.1826	2.7676	2.5868	1.3556	1.3556	2.5868
B6	1.7012	2.6345	1.8062	2.5543	1.8062		2.7676	3.7311	2.7676	1.1826	2.5868	2.5868	1.3556	1.3556
H7	2.6409	3.2692	1.1826	2.7676	3.7311	2.7676		3.4666	4.9025	3.4666	2.0642	3.6847	3.6847	2.0642
H8	2.6409	3.2692	2.7676	1.1826	2.7676	3.7311	3.4666		3.4666	4.9025	2.0642	2.0642	3.6847	3.6847
H9	2.6409	3.2692	3.7311	2.7676	1.1826	2.7676	4.9025	3.4666		3.4666	3.6847	2.0642	2.0642	3.6847
H10	2.6409	3.2692	2.7676	3.7311	2.7676	1.1826	3.4666	4.9025	3.4666		3.6847	3.6847	2.0642	2.0642
H11	2.4376	3.4837	1.3556	1.3556	2.5868	2.5868	2.0642	2.0642	3.6847	3.6847		1.9003	2.6874	1.9003
H12	2.4376	3.4837	2.5868	1.3556	1.3556	2.5868	3.6847	2.0642	2.0642	3.6847	1.9003		1.9003	2.6874
H13	2.4376	3.4837	2.5868	2.5868	1.3556	1.3556	3.6847	3.6847	2.0642	2.0642	2.6874	1.9003		1.9003
H14	2.4376	3.4837	1.3556	2.5868	2.5868	1.3556	2.0642	3.6847	3.6847	2.0642	1.9003	2.6874	1.9003

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.937	B1	B3	B6	57.937
B1	B3	H7	131.805	B1	B3	H11	105.208
B1	B3	H14	105.208	B1	B4	B3	57.937
B1	B4	B5	57.937	B1	B4	H11	105.208
B1	B4	H12	105.208	B1	B5	B6	57.937
B1	B5	H9	131.805	B1	B5	H12	105.208
B1	B5	H13	105.208	B1	B6	H10	131.805
B1	B6	H13	105.208	B1	B6	H14	105.208
B2	B1	B3	131.345	B2	B1	B4	131.345
B2	B1	B5	131.345	B2	B1	B6	131.345
B3	B1	B4	64.127	B3	B1	B5	97.310
B3	B1	B6	64.127	B3	B4	B5	90.000
B3	B4	H8	134.592	B3	B4	H11	48.227
B3	B4	H12	108.966	B3	B6	B5	90.000
B3	B6	H10	134.592	B3	B6	H13	108.966
B3	B6	H14	48.227	B3	H11	B4	83.545
B3	H14	B6	83.545	B4	B1	B5	64.127
B4	B1	B6	97.310	B4	B3	B6	90.000
B4	B3	H7	134.592	B4	B3	H11	48.227
B4	B3	H14	108.966	B4	B5	B6	90.000
B4	B5	H9	134.592	B4	B5	H12	48.227
B4	B5	H13	108.966	B4	H12	B5	83.545
B5	B1	B6	64.127	B5	B4	H8	134.592
B5	B4	H11	108.966	B5	B4	H12	48.227
B5	B6	H10	134.592	B5	B6	H13	48.227
B5	B6	H14	108.966	B5	H13	B6	83.545
B6	B3	H7	134.592	B6	B3	H11	108.966
B6	B3	H14	48.227	B6	B5	H9	134.592
B6	B5	H12	108.966	B6	B5	H13	48.227
H7	B3	H11	108.637	H7	B3	H14	108.637
H8	B4	H11	108.637	H8	B4	H12	108.637
H9	B5	H12	108.637	H9	B5	H13	108.637
H10	B6	H13	108.637	H10	B6	H14	108.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	B	-0.047
2	H	0.030
3	B	-0.217
4	B	-0.217
5	B	-0.217
6	B	-0.217
7	H	0.065
8	H	0.065
9	H	0.065
10	H	0.065
11	H	0.156
12	H	0.156
13	H	0.156
14	H	0.156

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	-2.274	2.274
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.693	0.000	0.000
y	0.000	-36.693	0.000
z	0.000	0.000	-37.111

Traceless
	x	y	z
x	0.209	0.000	0.000
y	0.000	0.209	0.000
z	0.000	0.000	-0.418

Polar
3z²-r²	-0.837
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	9.723	0.000	0.000
y	0.000	9.723	0.000
z	0.000	0.000	7.963

<r²> (average value of r²) Å²

<r²>	101.209
(<r²>)^1/2	10.060

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)