CCCBDB calculation results Page

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

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-128.154654
Energy at 298.15K	-128.165187
HF Energy	-127.821566
Nuclear repulsion energy	134.716982

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 CID/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2821	2625	35.77
2	A₁	2803	2608	5.32
3	A₁	1976	1839	32.08
4	A₁	1266	1178	15.77
5	A₁	1049	977	0.13
6	A₁	814	757	4.30
7	A₁	742	690	0.19
8	A₂	1428	1328	0.00
9	A₂	796	741	0.00
10	B₁	1910	1777	0.00
11	B₁	1090	1014	0.00
12	B₁	761	708	0.00
13	B₁	658	613	0.00
14	B₂	2789	2596	0.00
15	B₂	1738	1617	0.00
16	B₂	828	770	0.00
17	B₂	745	693	0.00
18	B₂	466	434	0.00
19	E	2797	2602	77.15
19	E	2797	2602	77.15
20	E	1924	1790	30.55
20	E	1924	1790	30.55
21	E	1580	1470	129.82
21	E	1580	1470	129.82
22	E	1164	1083	14.92
22	E	1164	1083	14.92
23	E	972	905	3.57
23	E	972	905	3.57
24	E	940	874	41.04
24	E	940	874	41.04
25	E	816	760	0.82
25	E	816	760	0.82
26	E	648	603	37.42
26	E	648	603	37.42
27	E	572	532	1.60
27	E	572	532	1.60

Unscaled Zero Point Vibrational Energy (zpe) 23752.4 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 22101.6 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 CID/3-21G*

A	B	C
0.23090	0.23090	0.16056

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

Geometric Data calculated at CID/3-21G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.980
H2	0.000	0.000	2.162
B3	0.000	1.289	-0.145
B4	1.289	0.000	-0.145
B5	0.000	-1.289	-0.145
B6	-1.289	0.000	-0.145
H7	0.000	2.464	0.005
H8	2.464	0.000	0.005
H9	0.000	-2.464	0.005
H10	-2.464	0.000	0.005
H11	0.953	0.953	-1.045
H12	0.953	-0.953	-1.045
H13	-0.953	-0.953	-1.045
H14	-0.953	0.953	-1.045

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1824	1.7107	1.7107	1.7107	1.7107	2.6501	2.6501	2.6501	2.6501	2.4325	2.4325	2.4325	2.4325
H2	1.1824		2.6428	2.6428	2.6428	2.6428	3.2751	3.2751	3.2751	3.2751	3.4789	3.4789	3.4789	3.4789
B3	1.7107	2.6428		1.8231	2.5782	1.8231	1.1846	2.7851	3.7563	2.7851	1.3534	2.5977	2.5977	1.3534
B4	1.7107	2.6428	1.8231		1.8231	2.5782	2.7851	1.1846	2.7851	3.7563	1.3534	1.3534	2.5977	2.5977
B5	1.7107	2.6428	2.5782	1.8231		1.8231	3.7563	2.7851	1.1846	2.7851	2.5977	1.3534	1.3534	2.5977
B6	1.7107	2.6428	1.8231	2.5782	1.8231		2.7851	3.7563	2.7851	1.1846	2.5977	2.5977	1.3534	1.3534
H7	2.6501	3.2751	1.1846	2.7851	3.7563	2.7851		3.4849	4.9284	3.4849	2.0720	3.7001	3.7001	2.0720
H8	2.6501	3.2751	2.7851	1.1846	2.7851	3.7563	3.4849		3.4849	4.9284	2.0720	2.0720	3.7001	3.7001
H9	2.6501	3.2751	3.7563	2.7851	1.1846	2.7851	4.9284	3.4849		3.4849	3.7001	2.0720	2.0720	3.7001
H10	2.6501	3.2751	2.7851	3.7563	2.7851	1.1846	3.4849	4.9284	3.4849		3.7001	3.7001	2.0720	2.0720
H11	2.4325	3.4789	1.3534	1.3534	2.5977	2.5977	2.0720	2.0720	3.7001	3.7001		1.9069	2.6967	1.9069
H12	2.4325	3.4789	2.5977	1.3534	1.3534	2.5977	3.7001	2.0720	2.0720	3.7001	1.9069		1.9069	2.6967
H13	2.4325	3.4789	2.5977	2.5977	1.3534	1.3534	3.7001	3.7001	2.0720	2.0720	2.6967	1.9069		1.9069
H14	2.4325	3.4789	1.3534	2.5977	2.5977	1.3534	2.0720	3.7001	3.7001	2.0720	1.9069	2.6967	1.9069

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.803	B1	B3	B6	57.803
B1	B3	H7	131.640	B1	B3	H11	104.492
B1	B3	H14	104.492	B1	B4	B3	57.803
B1	B4	B5	57.803	B1	B4	H11	104.492
B1	B4	H12	104.492	B1	B5	B6	57.803
B1	B5	H9	131.640	B1	B5	H12	104.492
B1	B5	H13	104.492	B1	B6	H10	131.640
B1	B6	H13	104.492	B1	B6	H14	104.492
B2	B1	B3	131.101	B2	B1	B4	131.101
B2	B1	B5	131.101	B2	B1	B6	131.101
B3	B1	B4	64.395	B3	B1	B5	97.797
B3	B1	B6	64.395	B3	B4	B5	90.000
B3	B4	H8	134.543	B3	B4	H11	47.659
B3	B4	H12	108.831	B3	B6	B5	90.000
B3	B6	H10	134.543	B3	B6	H13	108.831
B3	B6	H14	47.659	B3	H11	B4	84.681
B3	H14	B6	84.681	B4	B1	B5	64.395
B4	B1	B6	97.797	B4	B3	B6	90.000
B4	B3	H7	134.543	B4	B3	H11	47.659
B4	B3	H14	108.831	B4	B5	B6	90.000
B4	B5	H9	134.543	B4	B5	H12	47.659
B4	B5	H13	108.831	B4	H12	B5	84.681
B5	B1	B6	64.395	B5	B4	H8	134.543
B5	B4	H11	108.831	B5	B4	H12	47.659
B5	B6	H10	134.543	B5	B6	H13	47.659
B5	B6	H14	108.831	B5	H13	B6	84.681
B6	B3	H7	134.543	B6	B3	H11	108.831
B6	B3	H14	47.659	B6	B5	H9	134.543
B6	B5	H12	108.831	B6	B5	H13	47.659
H7	B3	H11	109.272	H7	B3	H14	109.272
H8	B4	H11	109.272	H8	B4	H12	109.272
H9	B5	H12	109.272	H9	B5	H13	109.272
H10	B6	H13	109.272	H10	B6	H14	109.272

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

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

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)