CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-128.622060
Energy at 298.15K	-128.632747
HF Energy	-128.622060
Nuclear repulsion energy	135.463247

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2804	2548	10.60
2	A₁	2771	2518	68.89
3	A₁	2056	1869	42.48
4	A₁	1260	1145	3.42
5	A₁	1074	976	1.07
6	A₁	849	771	3.11
7	A₁	748	680	0.54
8	A₂	1493	1356	0.00
9	A₂	853	775	0.00
10	B₁	1991	1809	0.00
11	B₁	1125	1023	0.00
12	B₁	768	698	0.00
13	B₁	640	581	0.00
14	B₂	2783	2529	0.00
15	B₂	1791	1627	0.00
16	B₂	869	789	0.00
17	B₂	730	663	0.00
18	B₂	483	439	0.00
19	E	2791	2536	161.02
19	E	2791	2536	161.01
20	E	2001	1818	53.33
20	E	2001	1818	53.33
21	E	1635	1486	165.86
21	E	1635	1486	165.86
22	E	1167	1061	17.55
22	E	1167	1061	17.55
23	E	1008	915	15.60
23	E	1008	915	15.60
24	E	970	881	46.03
24	E	970	881	46.03
25	E	816	741	0.42
25	E	816	741	0.42
26	E	667	606	40.28
26	E	667	606	40.28
27	E	580	527	1.93
27	E	580	527	1.93

Unscaled Zero Point Vibrational Energy (zpe) 24178.6 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 21968.7 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 HF/6-311+G(3df,2p)

A	B	C
0.23351	0.23351	0.16241

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.976
H2	0.000	0.000	2.154
B3	0.000	1.280	-0.144
B4	1.280	0.000	-0.144
B5	0.000	-1.280	-0.144
B6	-1.280	0.000	-0.144
H7	0.000	2.448	-0.004
H8	2.448	0.000	-0.004
H9	0.000	-2.448	-0.004
H10	-2.448	0.000	-0.004
H11	0.960	0.960	-1.032
H12	0.960	-0.960	-1.032
H13	-0.960	-0.960	-1.032
H14	-0.960	0.960	-1.032

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1775	1.7016	1.7016	1.7016	1.7016	2.6372	2.6372	2.6372	2.6372	2.4245	2.4245	2.4245	2.4245
H2	1.1775		2.6308	2.6308	2.6308	2.6308	3.2635	3.2635	3.2635	3.2635	3.4633	3.4633	3.4633	3.4633
B3	1.7016	2.6308		1.8108	2.5608	1.8108	1.1763	2.7665	3.7313	2.7665	1.3464	2.5943	2.5943	1.3464
B4	1.7016	2.6308	1.8108		1.8108	2.5608	2.7665	1.1763	2.7665	3.7313	1.3464	1.3464	2.5943	2.5943
B5	1.7016	2.6308	2.5608	1.8108		1.8108	3.7313	2.7665	1.1763	2.7665	2.5943	1.3464	1.3464	2.5943
B6	1.7016	2.6308	1.8108	2.5608	1.8108		2.7665	3.7313	2.7665	1.1763	2.5943	2.5943	1.3464	1.3464
H7	2.6372	3.2635	1.1763	2.7665	3.7313	2.7665		3.4624	4.8966	3.4624	2.0479	3.6874	3.6874	2.0479
H8	2.6372	3.2635	2.7665	1.1763	2.7665	3.7313	3.4624		3.4624	4.8966	2.0479	2.0479	3.6874	3.6874
H9	2.6372	3.2635	3.7313	2.7665	1.1763	2.7665	4.8966	3.4624		3.4624	3.6874	2.0479	2.0479	3.6874
H10	2.6372	3.2635	2.7665	3.7313	2.7665	1.1763	3.4624	4.8966	3.4624		3.6874	3.6874	2.0479	2.0479
H11	2.4245	3.4633	1.3464	1.3464	2.5943	2.5943	2.0479	2.0479	3.6874	3.6874		1.9204	2.7158	1.9204
H12	2.4245	3.4633	2.5943	1.3464	1.3464	2.5943	3.6874	2.0479	2.0479	3.6874	1.9204		1.9204	2.7158
H13	2.4245	3.4633	2.5943	2.5943	1.3464	1.3464	3.6874	3.6874	2.0479	2.0479	2.7158	1.9204		1.9204
H14	2.4245	3.4633	1.3464	2.5943	2.5943	1.3464	2.0479	3.6874	3.6874	2.0479	1.9204	2.7158	1.9204

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.854	B1	B3	B6	57.854
B1	B3	H7	131.949	B1	B3	H11	104.793
B1	B3	H14	104.793	B1	B4	B3	57.854
B1	B4	B5	57.854	B1	B4	H11	104.793
B1	B4	H12	104.793	B1	B5	B6	57.854
B1	B5	H9	131.949	B1	B5	H12	104.793
B1	B5	H13	104.793	B1	B6	H10	131.949
B1	B6	H13	104.793	B1	B6	H14	104.793
B2	B1	B3	131.194	B2	B1	B4	131.194
B2	B1	B5	131.194	B2	B1	B6	131.194
B3	B1	B4	64.293	B3	B1	B5	97.611
B3	B1	B6	64.293	B3	B4	B5	90.000
B3	B4	H8	134.592	B3	B4	H11	47.743
B3	B4	H12	109.640	B3	B6	B5	90.000
B3	B6	H10	134.592	B3	B6	H13	109.640
B3	B6	H14	47.743	B3	H11	B4	84.515
B3	H14	B6	84.515	B4	B1	B5	64.293
B4	B1	B6	97.611	B4	B3	B6	90.000
B4	B3	H7	134.592	B4	B3	H11	47.743
B4	B3	H14	109.640	B4	B5	B6	90.000
B4	B5	H9	134.592	B4	B5	H12	47.743
B4	B5	H13	109.640	B4	H12	B5	84.515
B5	B1	B6	64.293	B5	B4	H8	134.592
B5	B4	H11	109.640	B5	B4	H12	47.743
B5	B6	H10	134.592	B5	B6	H13	47.743
B5	B6	H14	109.640	B5	H13	B6	84.515
B6	B3	H7	134.592	B6	B3	H11	109.640
B6	B3	H14	47.743	B6	B5	H9	134.592
B6	B5	H12	109.640	B6	B5	H13	47.743
H7	B3	H11	108.353	H7	B3	H14	108.353
H8	B4	H11	108.353	H8	B4	H12	108.353
H9	B5	H12	108.353	H9	B5	H13	108.353
H10	B6	H13	108.353	H10	B6	H14	108.353

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	B	-0.458
2	H	0.211
3	B	-0.324
4	B	-0.324
5	B	-0.324
6	B	-0.324
7	H	0.230
8	H	0.230
9	H	0.230
10	H	0.230
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	-2.323	2.323
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.704	0.000	0.000
y	0.000	-36.704	0.000
z	0.000	0.000	-37.257

Traceless
	x	y	z
x	0.277	0.000	0.000
y	0.000	0.277	0.000
z	0.000	0.000	-0.554

Polar
3z²-r²	-1.107
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	10.256	0.000	0.000
y	0.000	10.256	0.000
z	0.000	0.000	8.892

<r²> (average value of r²) Å²

<r²>	101.265
(<r²>)^1/2	10.063

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)