CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-128.208338
Energy at 298.15K	-128.218706
HF Energy	-127.820870
Nuclear repulsion energy	134.144243

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2757	2650	32.66
2	A₁	2735	2629	1.68
3	A₁	1926	1851	29.30
4	A₁	1237	1189	15.08
5	A₁	1025	985	0.07
6	A₁	795	764	3.63
7	A₁	723	695	0.19
8	A₂	1382	1328	0.00
9	A₂	767	737	0.00
10	B₁	1861	1788	0.00
11	B₁	1058	1017	0.00
12	B₁	747	718	0.00
13	B₁	644	619	0.00
14	B₂	2723	2618	0.00
15	B₂	1686	1621	0.00
16	B₂	798	767	0.00
17	B₂	730	702	0.00
18	B₂	455	437	0.00
19	E	2730	2624	66.00
19	E	2730	2624	66.00
20	E	1873	1800	27.04
20	E	1873	1800	27.04
21	E	1531	1472	109.61
21	E	1531	1472	109.61
22	E	1136	1091	11.24
22	E	1136	1091	11.24
23	E	942	906	2.33
23	E	942	906	2.33
24	E	910	875	35.93
24	E	910	875	35.93
25	E	796	765	0.69
25	E	796	765	0.69
26	E	625	601	31.56
26	E	625	601	31.56
27	E	560	538	2.10
27	E	560	538	2.10

Unscaled Zero Point Vibrational Energy (zpe) 23128.8 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 22229.1 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 QCISD/3-21G*

A	B	C
0.22903	0.22903	0.15928

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.983
H2	0.000	0.000	2.171
B3	0.000	1.294	-0.145
B4	1.294	0.000	-0.145
B5	0.000	-1.294	-0.145
B6	-1.294	0.000	-0.145
H7	0.000	2.476	0.007
H8	2.476	0.000	0.007
H9	0.000	-2.476	0.007
H10	-2.476	0.000	0.007
H11	0.956	0.956	-1.052
H12	0.956	-0.956	-1.052
H13	-0.956	-0.956	-1.052
H14	-0.956	0.956	-1.052

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1887	1.7166	1.7166	1.7166	1.7166	2.6612	2.6612	2.6612	2.6612	2.4435	2.4435	2.4435	2.4435
H2	1.1887		2.6535	2.6535	2.6535	2.6535	3.2885	3.2885	3.2885	3.2885	3.4960	3.4960	3.4960	3.4960
B3	1.7166	2.6535		1.8302	2.5883	1.8302	1.1915	2.7979	3.7731	2.7979	1.3608	2.6082	2.6082	1.3608
B4	1.7166	2.6535	1.8302		1.8302	2.5883	2.7979	1.1915	2.7979	3.7731	1.3608	1.3608	2.6082	2.6082
B5	1.7166	2.6535	2.5883	1.8302		1.8302	3.7731	2.7979	1.1915	2.7979	2.6082	1.3608	1.3608	2.6082
B6	1.7166	2.6535	1.8302	2.5883	1.8302		2.7979	3.7731	2.7979	1.1915	2.6082	2.6082	1.3608	1.3608
H7	2.6612	3.2885	1.1915	2.7979	3.7731	2.7979		3.5014	4.9518	3.5014	2.0847	3.7172	3.7172	2.0847
H8	2.6612	3.2885	2.7979	1.1915	2.7979	3.7731	3.5014		3.5014	4.9518	2.0847	2.0847	3.7172	3.7172
H9	2.6612	3.2885	3.7731	2.7979	1.1915	2.7979	4.9518	3.5014		3.5014	3.7172	2.0847	2.0847	3.7172
H10	2.6612	3.2885	2.7979	3.7731	2.7979	1.1915	3.5014	4.9518	3.5014		3.7172	3.7172	2.0847	2.0847
H11	2.4435	3.4960	1.3608	1.3608	2.6082	2.6082	2.0847	2.0847	3.7172	3.7172		1.9127	2.7050	1.9127
H12	2.4435	3.4960	2.6082	1.3608	1.3608	2.6082	3.7172	2.0847	2.0847	3.7172	1.9127		1.9127	2.7050
H13	2.4435	3.4960	2.6082	2.6082	1.3608	1.3608	3.7172	3.7172	2.0847	2.0847	2.7050	1.9127		1.9127
H14	2.4435	3.4960	1.3608	2.6082	2.6082	1.3608	2.0847	3.7172	3.7172	2.0847	1.9127	2.7050	1.9127

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.786	B1	B3	B6	57.786
B1	B3	H7	131.592	B1	B3	H11	104.531
B1	B3	H14	104.531	B1	B4	B3	57.786
B1	B4	B5	57.786	B1	B4	H11	104.531
B1	B4	H12	104.531	B1	B5	B6	57.786
B1	B5	H9	131.592	B1	B5	H12	104.531
B1	B5	H13	104.531	B1	B6	H10	131.592
B1	B6	H13	104.531	B1	B6	H14	104.531
B2	B1	B3	131.071	B2	B1	B4	131.071
B2	B1	B5	131.071	B2	B1	B6	131.071
B3	B1	B4	64.428	B3	B1	B5	97.857
B3	B1	B6	64.428	B3	B4	B5	90.000
B3	B4	H8	134.533	B3	B4	H11	47.744
B3	B4	H12	108.749	B3	B6	B5	90.000
B3	B6	H10	134.533	B3	B6	H13	108.749
B3	B6	H14	47.744	B3	H11	B4	84.513
B3	H14	B6	84.513	B4	B1	B5	64.428
B4	B1	B6	97.857	B4	B3	B6	90.000
B4	B3	H7	134.533	B4	B3	H11	47.744
B4	B3	H14	108.749	B4	B5	B6	90.000
B4	B5	H9	134.533	B4	B5	H12	47.744
B4	B5	H13	108.749	B4	H12	B5	84.513
B5	B1	B6	64.428	B5	B4	H8	134.533
B5	B4	H11	108.749	B5	B4	H12	47.744
B5	B6	H10	134.533	B5	B6	H13	47.744
B5	B6	H14	108.749	B5	H13	B6	84.513
B6	B3	H7	134.533	B6	B3	H11	108.749
B6	B3	H14	47.744	B6	B5	H9	134.533
B6	B5	H12	108.749	B6	B5	H13	47.744
H7	B3	H11	109.349	H7	B3	H14	109.349
H8	B4	H11	109.349	H8	B4	H12	109.349
H9	B5	H12	109.349	H9	B5	H13	109.349
H10	B6	H13	109.349	H10	B6	H14	109.349

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)