CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/3-21G*

	hartrees
Energy at 0K	-128.204727
Energy at 298.15K	-128.215163
HF Energy	-127.821118
Nuclear repulsion energy	134.365287

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 MP3=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2794	2794	32.27
2	A₁	2768	2768	1.12
3	A₁	1944	1944	25.96
4	A₁	1244	1244	15.05
5	A₁	1030	1030	0.04
6	A₁	801	801	3.38
7	A₁	729	729	0.13
8	A₂	1411	1411	0.00
9	A₂	789	789	0.00
10	B₁	1883	1883	0.00
11	B₁	1066	1066	0.00
12	B₁	755	755	0.00
13	B₁	651	651	0.00
14	B₂	2756	2756	0.00
15	B₂	1704	1704	0.00
16	B₂	807	807	0.00
17	B₂	736	736	0.00
18	B₂	461	461	0.00
19	E	2763	2763	64.40
19	E	2763	2763	64.40
20	E	1893	1893	25.53
20	E	1893	1893	25.53
21	E	1549	1549	109.74
21	E	1549	1549	109.74
22	E	1144	1144	10.21
22	E	1144	1144	10.21
23	E	949	949	3.33
23	E	949	949	3.33
24	E	921	921	34.30
24	E	921	921	34.30
25	E	803	803	0.54
25	E	803	803	0.54
26	E	632	632	29.91
26	E	632	632	29.91
27	E	570	570	1.69
27	E	570	570	1.69

Unscaled Zero Point Vibrational Energy (zpe) 23385.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23385.5 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 MP3=FULL/3-21G*

A	B	C
0.22969	0.22969	0.15995

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

Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.984
H2	0.000	0.000	2.170
B3	0.000	1.291	-0.145
B4	1.291	0.000	-0.145
B5	0.000	-1.291	-0.145
B6	-1.291	0.000	-0.145
H7	0.000	2.471	0.006
H8	2.471	0.000	0.006
H9	0.000	-2.471	0.006
H10	-2.471	0.000	0.006
H11	0.954	0.954	-1.051
H12	0.954	-0.954	-1.051
H13	-0.954	-0.954	-1.051
H14	-0.954	0.954	-1.051

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1857	1.7155	1.7155	1.7155	1.7155	2.6571	2.6571	2.6571	2.6571	2.4419	2.4419	2.4419	2.4419
H2	1.1857		2.6508	2.6508	2.6508	2.6508	3.2841	3.2841	3.2841	3.2841	3.4922	3.4922	3.4922	3.4922
B3	1.7155	2.6508		1.8263	2.5828	1.8263	1.1889	2.7919	3.7651	2.7919	1.3583	2.6026	2.6026	1.3583
B4	1.7155	2.6508	1.8263		1.8263	2.5828	2.7919	1.1889	2.7919	3.7651	1.3583	1.3583	2.6026	2.6026
B5	1.7155	2.6508	2.5828	1.8263		1.8263	3.7651	2.7919	1.1889	2.7919	2.6026	1.3583	1.3583	2.6026
B6	1.7155	2.6508	1.8263	2.5828	1.8263		2.7919	3.7651	2.7919	1.1889	2.6026	2.6026	1.3583	1.3583
H7	2.6571	3.2841	1.1889	2.7919	3.7651	2.7919		3.4941	4.9414	3.4941	2.0805	3.7092	3.7092	2.0805
H8	2.6571	3.2841	2.7919	1.1889	2.7919	3.7651	3.4941		3.4941	4.9414	2.0805	2.0805	3.7092	3.7092
H9	2.6571	3.2841	3.7651	2.7919	1.1889	2.7919	4.9414	3.4941		3.4941	3.7092	2.0805	2.0805	3.7092
H10	2.6571	3.2841	2.7919	3.7651	2.7919	1.1889	3.4941	4.9414	3.4941		3.7092	3.7092	2.0805	2.0805
H11	2.4419	3.4922	1.3583	1.3583	2.6026	2.6026	2.0805	2.0805	3.7092	3.7092		1.9082	2.6987	1.9082
H12	2.4419	3.4922	2.6026	1.3583	1.3583	2.6026	3.7092	2.0805	2.0805	3.7092	1.9082		1.9082	2.6987
H13	2.4419	3.4922	2.6026	2.6026	1.3583	1.3583	3.7092	3.7092	2.0805	2.0805	2.6987	1.9082		1.9082
H14	2.4419	3.4922	1.3583	2.6026	2.6026	1.3583	2.0805	3.7092	3.7092	2.0805	1.9082	2.6987	1.9082

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.839	B1	B3	B6	57.839
B1	B3	H7	131.515	B1	B3	H11	104.604
B1	B3	H14	104.604	B1	B4	B3	57.839
B1	B4	B5	57.839	B1	B4	H11	104.604
B1	B4	H12	104.604	B1	B5	B6	57.839
B1	B5	H9	131.515	B1	B5	H12	104.604
B1	B5	H13	104.604	B1	B6	H10	131.515
B1	B6	H13	104.604	B1	B6	H14	104.604
B2	B1	B3	131.167	B2	B1	B4	131.167
B2	B1	B5	131.167	B2	B1	B6	131.167
B3	B1	B4	64.322	B3	B1	B5	97.665
B3	B1	B6	64.322	B3	B4	B5	90.000
B3	B4	H8	134.535	B3	B4	H11	47.756
B3	B4	H12	108.730	B3	B6	B5	90.000
B3	B6	H10	134.535	B3	B6	H13	108.730
B3	B6	H14	47.756	B3	H11	B4	84.488
B3	H14	B6	84.488	B4	B1	B5	64.322
B4	B1	B6	97.665	B4	B3	B6	90.000
B4	B3	H7	134.535	B4	B3	H11	47.756
B4	B3	H14	108.730	B4	B5	B6	90.000
B4	B5	H9	134.535	B4	B5	H12	47.756
B4	B5	H13	108.730	B4	H12	B5	84.488
B5	B1	B6	64.322	B5	B4	H8	134.535
B5	B4	H11	108.730	B5	B4	H12	47.756
B5	B6	H10	134.535	B5	B6	H13	47.756
B5	B6	H14	108.730	B5	H13	B6	84.488
B6	B3	H7	134.535	B6	B3	H11	108.730
B6	B3	H14	47.756	B6	B5	H9	134.535
B6	B5	H12	108.730	B6	B5	H13	47.756
H7	B3	H11	109.346	H7	B3	H14	109.346
H8	B4	H11	109.346	H8	B4	H12	109.346
H9	B5	H12	109.346	H9	B5	H13	109.346
H10	B6	H13	109.346	H10	B6	H14	109.346

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP3=FULL/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: MP3=FULL/3-21G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)