CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-129.657704
Energy at 298.15K	-129.668076
HF Energy	-129.657704
Nuclear repulsion energy	134.972080

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2710	2629	24.73
2	A₁	2697	2616	23.90
3	A₁	1992	1933	24.43
4	A₁	1140	1106	4.77
5	A₁	999	969	0.56
6	A₁	805	781	1.66
7	A₁	703	682	0.55
8	A₂	1427	1384	0.00
9	A₂	835	810	0.00
10	B₁	1948	1890	0.00
11	B₁	1015	984	0.00
12	B₁	754	731	0.00
13	B₁	616	597	0.00
14	B₂	2688	2607	0.00
15	B₂	1678	1628	0.00
16	B₂	796	772	0.00
17	B₂	703	682	0.00
18	B₂	465	451	0.00
19	E	2696	2616	111.47
19	E	2696	2616	111.47
20	E	1950	1891	26.64
20	E	1950	1891	26.64
21	E	1541	1494	86.34
21	E	1541	1494	86.34
22	E	1060	1028	2.56
22	E	1060	1028	2.56
23	E	936	907	6.25
23	E	936	907	6.25
24	E	900	873	24.20
24	E	900	873	24.20
25	E	790	767	0.23
25	E	790	767	0.23
26	E	624	606	17.84
26	E	624	606	17.84
27	E	573	556	1.70
27	E	573	556	1.70

Unscaled Zero Point Vibrational Energy (zpe) 23053.5 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 22361.9 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 B3LYP/cc-pVDZ

A	B	C
0.23219	0.23219	0.16204

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

Geometric Data calculated at B3LYP/cc-pVDZ

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	2.172
B3	0.000	1.279	-0.143
B4	1.279	0.000	-0.143
B5	0.000	-1.279	-0.143
B6	-1.279	0.000	-0.143
H7	0.000	2.465	-0.004
H8	2.465	0.000	-0.004
H9	0.000	-2.465	-0.004
H10	-2.465	0.000	-0.004
H11	0.962	0.962	-1.049
H12	0.962	-0.962	-1.049
H13	-0.962	-0.962	-1.049
H14	-0.962	0.962	-1.049

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1917	1.7029	1.7029	1.7029	1.7029	2.6538	2.6538	2.6538	2.6538	2.4433	2.4433	2.4433	2.4433
H2	1.1917		2.6454	2.6454	2.6454	2.6454	3.2876	3.2876	3.2876	3.2876	3.4965	3.4965	3.4965	3.4965
B3	1.7029	2.6454		1.8093	2.5588	1.8093	1.1933	2.7803	3.7465	2.7803	1.3588	2.6023	2.6023	1.3588
B4	1.7029	2.6454	1.8093		1.8093	2.5588	2.7803	1.1933	2.7803	3.7465	1.3588	1.3588	2.6023	2.6023
B5	1.7029	2.6454	2.5588	1.8093		1.8093	3.7465	2.7803	1.1933	2.7803	2.6023	1.3588	1.3588	2.6023
B6	1.7029	2.6454	1.8093	2.5588	1.8093		2.7803	3.7465	2.7803	1.1933	2.6023	2.6023	1.3588	1.3588
H7	2.6538	3.2876	1.1933	2.7803	3.7465	2.7803		3.4854	4.9291	3.4854	2.0674	3.7098	3.7098	2.0674
H8	2.6538	3.2876	2.7803	1.1933	2.7803	3.7465	3.4854		3.4854	4.9291	2.0674	2.0674	3.7098	3.7098
H9	2.6538	3.2876	3.7465	2.7803	1.1933	2.7803	4.9291	3.4854		3.4854	3.7098	2.0674	2.0674	3.7098
H10	2.6538	3.2876	2.7803	3.7465	2.7803	1.1933	3.4854	4.9291	3.4854		3.7098	3.7098	2.0674	2.0674
H11	2.4433	3.4965	1.3588	1.3588	2.6023	2.6023	2.0674	2.0674	3.7098	3.7098		1.9250	2.7223	1.9250
H12	2.4433	3.4965	2.6023	1.3588	1.3588	2.6023	3.7098	2.0674	2.0674	3.7098	1.9250		1.9250	2.7223
H13	2.4433	3.4965	2.6023	2.6023	1.3588	1.3588	3.7098	3.7098	2.0674	2.0674	2.7223	1.9250		1.9250
H14	2.4433	3.4965	1.3588	2.6023	2.6023	1.3588	2.0674	3.7098	3.7098	2.0674	1.9250	2.7223	1.9250

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.909	B1	B3	B6	57.909
B1	B3	H7	131.986	B1	B3	H11	105.333
B1	B3	H14	105.333	B1	B4	B3	57.909
B1	B4	B5	57.909	B1	B4	H11	105.333
B1	B4	H12	105.333	B1	B5	B6	57.909
B1	B5	H9	131.986	B1	B5	H12	105.333
B1	B5	H13	105.333	B1	B6	H10	131.986
B1	B6	H13	105.333	B1	B6	H14	105.333
B2	B1	B3	131.295	B2	B1	B4	131.295
B2	B1	B5	131.295	B2	B1	B6	131.295
B3	B1	B4	64.182	B3	B1	B5	97.409
B3	B1	B6	64.182	B3	B4	B5	90.000
B3	B4	H8	134.608	B3	B4	H11	48.256
B3	B4	H12	109.631	B3	B6	B5	90.000
B3	B6	H10	134.608	B3	B6	H13	109.631
B3	B6	H14	48.256	B3	H11	B4	83.488
B3	H14	B6	83.488	B4	B1	B5	64.182
B4	B1	B6	97.409	B4	B3	B6	90.000
B4	B3	H7	134.608	B4	B3	H11	48.256
B4	B3	H14	109.631	B4	B5	B6	90.000
B4	B5	H9	134.608	B4	B5	H12	48.256
B4	B5	H13	109.631	B4	H12	B5	83.488
B5	B1	B6	64.182	B5	B4	H8	134.608
B5	B4	H11	109.631	B5	B4	H12	48.256
B5	B6	H10	134.608	B5	B6	H13	48.256
B5	B6	H14	109.631	B5	H13	B6	83.488
B6	B3	H7	134.608	B6	B3	H11	109.631
B6	B3	H14	48.256	B6	B5	H9	134.608
B6	B5	H12	109.631	B6	B5	H13	48.256
H7	B3	H11	108.033	H7	B3	H14	108.033
H8	B4	H11	108.033	H8	B4	H12	108.033
H9	B5	H12	108.033	H9	B5	H13	108.033
H10	B6	H13	108.033	H10	B6	H14	108.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	B	0.006
2	H	-0.040
3	B	-0.080
4	B	-0.080
5	B	-0.080
6	B	-0.080
7	H	0.032
8	H	0.032
9	H	0.032
10	H	0.032
11	H	0.057
12	H	0.057
13	H	0.057
14	H	0.057

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	-2.289	2.289
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.258	0.000	0.000
y	0.000	-36.258	0.000
z	0.000	0.000	-36.046

Traceless
	x	y	z
x	-0.106	0.000	0.000
y	0.000	-0.106	0.000
z	0.000	0.000	0.213

Polar
3z²-r²	0.425
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	10.454	0.000	0.000
y	0.000	10.454	0.000
z	0.000	0.000	8.784

<r²> (average value of r²) Å²

<r²>	101.379
(<r²>)^1/2	10.069

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYP/cc-pVDZ

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: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)