CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/TZVP

	hartrees
Energy at 0K	-129.303870
Energy at 298.15K	-129.314478
HF Energy	-128.619085
Nuclear repulsion energy	136.119260

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2788	2603	30.74
2	A₁	2774	2590	15.15
3	A₁	2033	1898	19.35
4	A₁	1217	1136	3.59
5	A₁	1039	970	0.22
6	A₁	832	777	1.94
7	A₁	734	685	0.25
8	A₂	1512	1412	0.00
9	A₂	872	814	0.00
10	B₁	1987	1855	0.00
11	B₁	1068	998	0.00
12	B₁	775	723	0.00
13	B₁	628	586	0.00
14	B₂	2762	2579	0.00
15	B₂	1743	1627	0.00
16	B₂	828	773	0.00
17	B₂	731	682	0.00
18	B₂	490	457	0.00
19	E	2771	2587	107.66
19	E	2771	2587	107.66
20	E	1991	1859	27.41
20	E	1991	1859	27.41
21	E	1603	1497	105.68
21	E	1603	1497	105.68
22	E	1127	1053	6.88
22	E	1127	1053	6.88
23	E	963	899	17.86
23	E	963	899	17.86
24	E	924	863	20.61
24	E	924	863	20.61
25	E	815	761	0.11
25	E	815	761	0.11
26	E	651	608	18.23
26	E	651	608	18.23
27	E	594	554	1.63
27	E	594	554	1.63

Unscaled Zero Point Vibrational Energy (zpe) 23842.6 cm^-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 22261.9 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/TZVP

A	B	C
0.23571	0.23571	0.16469

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

Geometric Data calculated at MP3=FULL/TZVP

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.978
H2	0.000	0.000	2.154
B3	0.000	1.270	-0.144
B4	1.270	0.000	-0.144
B5	0.000	-1.270	-0.144
B6	-1.270	0.000	-0.144
H7	0.000	2.441	-0.008
H8	2.441	0.000	-0.008
H9	0.000	-2.441	-0.008
H10	-2.441	0.000	-0.008
H11	0.949	0.949	-1.035
H12	0.949	-0.949	-1.035
H13	-0.949	-0.949	-1.035
H14	-0.949	0.949	-1.035

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1758	1.6947	1.6947	1.6947	1.6947	2.6325	2.6325	2.6325	2.6325	2.4192	2.4192	2.4192	2.4192
H2	1.1758		2.6253	2.6253	2.6253	2.6253	3.2605	3.2605	3.2605	3.2605	3.4595	3.4595	3.4595	3.4595
B3	1.6947	2.6253		1.7967	2.5409	1.7967	1.1783	2.7551	3.7139	2.7551	1.3410	2.5731	2.5731	1.3410
B4	1.6947	2.6253	1.7967		1.7967	2.5409	2.7551	1.1783	2.7551	3.7139	1.3410	1.3410	2.5731	2.5731
B5	1.6947	2.6253	2.5409	1.7967		1.7967	3.7139	2.7551	1.1783	2.7551	2.5731	1.3410	1.3410	2.5731
B6	1.6947	2.6253	1.7967	2.5409	1.7967		2.7551	3.7139	2.7551	1.1783	2.5731	2.5731	1.3410	1.3410
H7	2.6325	3.2605	1.1783	2.7551	3.7139	2.7551		3.4520	4.8818	3.4520	2.0448	3.6669	3.6669	2.0448
H8	2.6325	3.2605	2.7551	1.1783	2.7551	3.7139	3.4520		3.4520	4.8818	2.0448	2.0448	3.6669	3.6669
H9	2.6325	3.2605	3.7139	2.7551	1.1783	2.7551	4.8818	3.4520		3.4520	3.6669	2.0448	2.0448	3.6669
H10	2.6325	3.2605	2.7551	3.7139	2.7551	1.1783	3.4520	4.8818	3.4520		3.6669	3.6669	2.0448	2.0448
H11	2.4192	3.4595	1.3410	1.3410	2.5731	2.5731	2.0448	2.0448	3.6669	3.6669		1.8979	2.6840	1.8979
H12	2.4192	3.4595	2.5731	1.3410	1.3410	2.5731	3.6669	2.0448	2.0448	3.6669	1.8979		1.8979	2.6840
H13	2.4192	3.4595	2.5731	2.5731	1.3410	1.3410	3.6669	3.6669	2.0448	2.0448	2.6840	1.8979		1.8979
H14	2.4192	3.4595	1.3410	2.5731	2.5731	1.3410	2.0448	3.6669	3.6669	2.0448	1.8979	2.6840	1.8979

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.989	B1	B3	B6	57.989
B1	B3	H7	131.946	B1	B3	H11	105.077
B1	B3	H14	105.077	B1	B4	B3	57.989
B1	B4	B5	57.989	B1	B4	H11	105.077
B1	B4	H12	105.077	B1	B5	B6	57.989
B1	B5	H9	131.946	B1	B5	H12	105.077
B1	B5	H13	105.077	B1	B6	H10	131.946
B1	B6	H13	105.077	B1	B6	H14	105.077
B2	B1	B3	131.439	B2	B1	B4	131.439
B2	B1	B5	131.439	B2	B1	B6	131.439
B3	B1	B4	64.023	B3	B1	B5	97.122
B3	B1	B6	64.023	B3	B4	B5	90.000
B3	B4	H8	134.620	B3	B4	H11	47.938
B3	B4	H12	109.321	B3	B6	B5	90.000
B3	B6	H10	134.620	B3	B6	H13	109.321
B3	B6	H14	47.938	B3	H11	B4	84.125
B3	H14	B6	84.125	B4	B1	B5	64.023
B4	B1	B6	97.122	B4	B3	B6	90.000
B4	B3	H7	134.620	B4	B3	H11	47.938
B4	B3	H14	109.321	B4	B5	B6	90.000
B4	B5	H9	134.620	B4	B5	H12	47.938
B4	B5	H13	109.321	B4	H12	B5	84.125
B5	B1	B6	64.023	B5	B4	H8	134.620
B5	B4	H11	109.321	B5	B4	H12	47.938
B5	B6	H10	134.620	B5	B6	H13	47.938
B5	B6	H14	109.321	B5	H13	B6	84.125
B6	B3	H7	134.620	B6	B3	H11	109.321
B6	B3	H14	47.938	B6	B5	H9	134.620
B6	B5	H12	109.321	B6	B5	H13	47.938
H7	B3	H11	108.345	H7	B3	H14	108.345
H8	B4	H11	108.345	H8	B4	H12	108.345
H9	B5	H12	108.345	H9	B5	H13	108.345
H10	B6	H13	108.345	H10	B6	H14	108.345

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP3=FULL/TZVP

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/TZVP

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)