CCCBDB calculation results Page

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

Energy calculated at LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-128.878475
Energy at 298.15K	-128.888924
HF Energy	-128.878475
Nuclear repulsion energy	137.248666

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 LSDA/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2668	2643	20.82
2	A₁	2651	2626	2.64
3	A₁	2005	1987	2.61
4	A₁	1102	1092	3.31
5	A₁	977	968	0.11
6	A₁	800	793	1.48
7	A₁	694	688	0.75
8	A₂	1490	1476	0.00
9	A₂	861	853	0.00
10	B₁	1975	1956	0.00
11	B₁	963	954	0.00
12	B₁	788	781	0.00
13	B₁	608	603	0.00
14	B₂	2639	2614	0.00
15	B₂	1667	1652	0.00
16	B₂	780	773	0.00
17	B₂	735	729	0.00
18	B₂	500	495	0.00
19	E	2648	2623	66.82
19	E	2648	2623	66.82
20	E	1972	1953	6.55
20	E	1972	1953	6.55
21	E	1552	1537	37.14
21	E	1552	1537	37.14
22	E	1012	1003	0.11
22	E	1012	1003	0.11
23	E	933	924	2.86
23	E	933	924	2.86
24	E	891	883	18.53
24	E	891	883	18.53
25	E	795	788	0.01
25	E	795	788	0.01
26	E	638	632	5.31
26	E	638	632	5.31
27	E	598	592	2.91
27	E	598	592	2.91

Unscaled Zero Point Vibrational Energy (zpe) 22990.8 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 22774.7 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 LSDA/aug-cc-pVTZ

A	B	C
0.24031	0.24031	0.16919

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.974
H2	0.000	0.000	2.161
B3	0.000	1.248	-0.142
B4	1.248	0.000	-0.142
B5	0.000	-1.248	-0.142
B6	-1.248	0.000	-0.142
H7	0.000	2.430	-0.006
H8	2.430	0.000	-0.006
H9	0.000	-2.430	-0.006
H10	-2.430	0.000	-0.006
H11	0.950	0.950	-1.044
H12	0.950	-0.950	-1.044
H13	-0.950	-0.950	-1.044
H14	-0.950	0.950	-1.044

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1875	1.6735	1.6735	1.6735	1.6735	2.6205	2.6205	2.6205	2.6205	2.4241	2.4241	2.4241	2.4241
H2	1.1875		2.6192	2.6192	2.6192	2.6192	3.2564	3.2564	3.2564	3.2564	3.4755	3.4755	3.4755	3.4755
B3	1.6735	2.6192		1.7644	2.4952	1.7644	1.1906	2.7354	3.6806	2.7354	1.3436	2.5586	2.5586	1.3436
B4	1.6735	2.6192	1.7644		1.7644	2.4952	2.7354	1.1906	2.7354	3.6806	1.3436	1.3436	2.5586	2.5586
B5	1.6735	2.6192	2.4952	1.7644		1.7644	3.6806	2.7354	1.1906	2.7354	2.5586	1.3436	1.3436	2.5586
B6	1.6735	2.6192	1.7644	2.4952	1.7644		2.7354	3.6806	2.7354	1.1906	2.5586	2.5586	1.3436	1.3436
H7	2.6205	3.2564	1.1906	2.7354	3.6806	2.7354		3.4372	4.8609	3.4372	2.0425	3.6616	3.6616	2.0425
H8	2.6205	3.2564	2.7354	1.1906	2.7354	3.6806	3.4372		3.4372	4.8609	2.0425	2.0425	3.6616	3.6616
H9	2.6205	3.2564	3.6806	2.7354	1.1906	2.7354	4.8609	3.4372		3.4372	3.6616	2.0425	2.0425	3.6616
H10	2.6205	3.2564	2.7354	3.6806	2.7354	1.1906	3.4372	4.8609	3.4372		3.6616	3.6616	2.0425	2.0425
H11	2.4241	3.4755	1.3436	1.3436	2.5586	2.5586	2.0425	2.0425	3.6616	3.6616		1.9000	2.6870	1.9000
H12	2.4241	3.4755	2.5586	1.3436	1.3436	2.5586	3.6616	2.0425	2.0425	3.6616	1.9000		1.9000	2.6870
H13	2.4241	3.4755	2.5586	2.5586	1.3436	1.3436	3.6616	3.6616	2.0425	2.0425	2.6870	1.9000		1.9000
H14	2.4241	3.4755	1.3436	2.5586	2.5586	1.3436	2.0425	3.6616	3.6616	2.0425	1.9000	2.6870	1.9000

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.187	B1	B3	B6	58.187
B1	B3	H7	131.657	B1	B3	H11	106.408
B1	B3	H14	106.408	B1	B4	B3	58.187
B1	B4	B5	58.187	B1	B4	H11	106.408
B1	B4	H12	106.408	B1	B5	B6	58.187
B1	B5	H9	131.657	B1	B5	H12	106.408
B1	B5	H13	106.408	B1	B6	H10	131.657
B1	B6	H13	106.408	B1	B6	H14	106.408
B2	B1	B3	131.798	B2	B1	B4	131.798
B2	B1	B5	131.798	B2	B1	B6	131.798
B3	B1	B4	63.626	B3	B1	B5	96.405
B3	B1	B6	63.626	B3	B4	B5	90.000
B3	B4	H8	134.628	B3	B4	H11	48.961
B3	B4	H12	110.078	B3	B6	B5	90.000
B3	B6	H10	134.628	B3	B6	H13	110.078
B3	B6	H14	48.961	B3	H11	B4	82.079
B3	H14	B6	82.079	B4	B1	B5	63.626
B4	B1	B6	96.405	B4	B3	B6	90.000
B4	B3	H7	134.628	B4	B3	H11	48.961
B4	B3	H14	110.078	B4	B5	B6	90.000
B4	B5	H9	134.628	B4	B5	H12	48.961
B4	B5	H13	110.078	B4	H12	B5	82.079
B5	B1	B6	63.626	B5	B4	H8	134.628
B5	B4	H11	110.078	B5	B4	H12	48.961
B5	B6	H10	134.628	B5	B6	H13	48.961
B5	B6	H14	110.078	B5	H13	B6	82.079
B6	B3	H7	134.628	B6	B3	H11	110.078
B6	B3	H14	48.961	B6	B5	H9	134.628
B6	B5	H12	110.078	B6	B5	H13	48.961
H7	B3	H11	107.255	H7	B3	H14	107.255
H8	B4	H11	107.255	H8	B4	H12	107.255
H9	B5	H12	107.255	H9	B5	H13	107.255
H10	B6	H13	107.255	H10	B6	H14	107.255

Electronic energy levels

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

Number	Element	Mulliken
1	B	-0.599
2	H	0.032
3	B	0.327
4	B	0.327
5	B	0.327
6	B	0.327
7	H	-0.015
8	H	-0.015
9	H	-0.015
10	H	-0.015
11	H	-0.170
12	H	-0.170
13	H	-0.170
14	H	-0.170

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	-2.312	2.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.253	0.000	0.000
y	0.000	-36.253	0.000
z	0.000	0.000	-35.909

Traceless
	x	y	z
x	-0.172	0.000	0.000
y	0.000	-0.172	0.000
z	0.000	0.000	0.344

Polar
3z²-r²	0.688
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	11.088	0.000	0.000
y	0.000	11.088	0.000
z	0.000	0.000	9.555

<r²> (average value of r²) Å²

<r²>	98.725
(<r²>)^1/2	9.936

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: LSDA/aug-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: LSDA/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)