CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A_1G

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-674.454864
Energy at 298.15K	-674.471326
HF Energy	-674.454864
Nuclear repulsion energy	816.701054

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	4231	3455	0.00
2	A_1g	3602	2941	0.00
3	A_1g	1752	1430	0.00
4	A_1g	1633	1333	0.00
5	A_1g	1370	1119	0.00
6	A_1g	1155	943	0.00
7	A_1g	493	403	0.00
8	A_1g	128	105	0.00
9	A_1u	1659	1355	0.00
10	A_1u	1251	1022	0.00
11	A_1u	357	291	0.00
12	A_1u	252	206	0.00
13	A_2g	1388	1133	0.00
14	A_2g	696	568	0.00
15	A_2g	272	222	0.00
16	A_2u	4233	3457	85.56
17	A_2u	3614	2951	20.56
18	A_2u	1749	1428	30.07
19	A_2u	1577	1288	0.08
20	A_2u	1343	1096	18.06
21	A_2u	620	506	1.51
22	A_2u	259	212	20.74
23	E_g	4233	3456	0.00
23	E_g	4233	3456	0.00
24	E_g	3608	2946	0.00
24	E_g	3608	2946	0.00
25	E_g	1743	1423	0.00
25	E_g	1743	1423	0.00
26	E_g	1684	1375	0.00
26	E_g	1684	1375	0.00
27	E_g	1480	1208	0.00
27	E_g	1480	1208	0.00
28	E_g	1346	1099	0.00
28	E_g	1346	1099	0.00
29	E_g	1212	990	0.00
29	E_g	1212	990	0.00
30	E_g	455	372	0.00
30	E_g	455	372	0.00
31	E_g	414	338	0.00
31	E_g	414	338	0.00
32	E_g	344	281	0.00
32	E_g	344	281	0.00
33	E_g	228	186	0.00
33	E_g	228	186	0.00
34	E_u	4231	3455	6.40
34	E_u	4231	3455	6.40
35	E_u	3603	2942	0.08
35	E_u	3603	2942	0.08
36	E_u	1744	1424	99.71
36	E_u	1744	1424	99.71
37	E_u	1651	1348	12.42
37	E_u	1651	1348	12.42
38	E_u	1421	1161	1.08
38	E_u	1421	1161	1.08
39	E_u	1358	1109	13.41
39	E_u	1358	1109	13.41
40	E_u	1147	937	61.77
40	E_u	1147	937	61.77
41	E_u	697	569	3.53
41	E_u	697	569	3.53
42	E_u	338	276	234.70
42	E_u	338	276	234.69
43	E_u	285	233	49.44
43	E_u	285	233	49.45
44	E_u	85	69	1.22
44	E_u	85	69	1.22

Unscaled Zero Point Vibrational Energy (zpe) 50124.0 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 40926.3 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 HF/STO-3G

A	B	C
0.03185	0.03185	0.01666

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

Geometric Data calculated at HF/STO-3G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.282	0.740	0.255
C2	0.000	-1.480	0.255
C3	1.282	0.740	0.255
C4	0.000	1.480	-0.255
C5	-1.282	-0.740	-0.255
C6	1.282	-0.740	-0.255
O7	-2.486	1.435	-0.086
O8	0.000	-2.870	-0.086
O9	2.486	1.435	-0.086
O10	0.000	2.870	0.086
O11	-2.486	-1.435	0.086
O12	2.486	-1.435	0.086
H13	-1.258	0.726	1.351
H14	0.000	-1.452	1.351
H15	1.258	0.726	1.351
H16	0.000	1.452	-1.351
H17	-1.258	-0.726	-1.351
H18	1.258	-0.726	-1.351
H19	-2.497	1.442	-1.077
H20	0.000	-2.883	-1.077
H21	2.497	1.442	-1.077
H22	0.000	2.883	1.077
H23	-2.497	-1.442	1.077
H24	2.497	-1.442	1.077

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	O8	O9	O10	O11	O12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
C1		2.5642	2.5642	1.5660	1.5660	3.0046	1.4313	3.8467	3.8467	2.4921	2.4921	4.3542	1.0961	2.7661	2.7661	2.1752	2.1752	3.3438	1.9346	4.0680	4.0680	2.6290	2.6290	4.4404
C2	2.5642		2.5642	3.0046	1.5660	1.5660	3.8467	1.4313	3.8467	4.3542	2.4921	2.4921	2.7661	1.0961	2.7661	3.3438	2.1752	2.1752	4.0680	1.9346	4.0680	4.4404	2.6290	2.6290
C3	2.5642	2.5642		1.5660	3.0046	1.5660	3.8467	3.8467	1.4313	2.4921	4.3542	2.4921	2.7661	2.7661	1.0961	2.1752	3.3438	2.1752	4.0680	4.0680	1.9346	2.6290	4.4404	2.6290
C4	1.5660	3.0046	1.5660		2.5642	2.5642	2.4921	4.3542	2.4921	1.4313	3.8467	3.8467	2.1752	3.3438	2.1752	1.0961	2.7661	2.7661	2.6290	4.4404	2.6290	1.9346	4.0680	4.0680
C5	1.5660	1.5660	3.0046	2.5642		2.5642	2.4921	2.4921	4.3542	3.8467	1.4313	3.8467	2.1752	2.1752	3.3438	2.7661	1.0961	2.7661	2.6290	2.6290	4.4404	4.0680	1.9346	4.0680
C6	3.0046	1.5660	1.5660	2.5642	2.5642		4.3542	2.4921	2.4921	3.8467	3.8467	1.4313	3.3438	2.1752	2.1752	2.7661	2.7661	1.0961	4.4404	2.6290	2.6290	4.0680	4.0680	1.9346
O7	1.4313	3.8467	3.8467	2.4921	2.4921	4.3542		4.9718	4.9718	2.8756	2.8756	5.7435	2.0190	4.0721	4.0721	2.7894	2.7894	4.5040	0.9909	5.0805	5.0806	3.1030	3.1030	5.8701
O8	3.8467	1.4313	3.8467	4.3542	2.4921	2.4921	4.9718		4.9718	5.7435	2.8756	2.8756	4.0721	2.0190	4.0721	4.5041	2.7894	2.7894	5.0806	0.9909	5.0806	5.8701	3.1030	3.1030
O9	3.8467	3.8467	1.4313	2.4921	4.3542	2.4921	4.9718	4.9718		2.8756	5.7435	2.8756	4.0721	4.0721	2.0190	2.7894	4.5040	2.7894	5.0806	5.0805	0.9909	3.1030	5.8701	3.1030
O10	2.4921	4.3542	2.4921	1.4313	3.8467	3.8467	2.8756	5.7435	2.8756		4.9718	4.9718	2.7894	4.5041	2.7894	2.0190	4.0721	4.0721	3.1030	5.8701	3.1030	0.9909	5.0806	5.0806
O11	2.4921	2.4921	4.3542	3.8467	1.4313	3.8467	2.8756	2.8756	5.7435	4.9718		4.9718	2.7894	2.7894	4.5040	4.0721	2.0190	4.0721	3.1030	3.1030	5.8701	5.0805	0.9909	5.0806
O12	4.3542	2.4921	2.4921	3.8467	3.8467	1.4313	5.7435	2.8756	2.8756	4.9718	4.9718		4.5040	2.7894	2.7894	4.0721	4.0721	2.0190	5.8701	3.1030	3.1030	5.0805	5.0806	0.9909
H13	1.0961	2.7661	2.7661	2.1752	2.1752	3.3438	2.0190	4.0721	4.0721	2.7894	2.7894	4.5040		2.5153	2.5153	3.0677	3.0677	3.9671	2.8182	4.5281	4.5281	2.5121	2.5121	4.3443
H14	2.7661	1.0961	2.7661	3.3438	2.1752	2.1752	4.0721	2.0190	4.0721	4.5041	2.7894	2.7894	2.5153		2.5153	3.9671	3.0677	3.0677	4.5281	2.8182	4.5281	4.3443	2.5121	2.5121
H15	2.7661	2.7661	1.0961	2.1752	3.3438	2.1752	4.0721	4.0721	2.0190	2.7894	4.5040	2.7894	2.5153	2.5153		3.0677	3.9671	3.0677	4.5281	4.5281	2.8182	2.5121	4.3443	2.5121
H16	2.1752	3.3438	2.1752	1.0961	2.7661	2.7661	2.7894	4.5041	2.7894	2.0190	4.0721	4.0721	3.0677	3.9671	3.0677		2.5153	2.5153	2.5121	4.3443	2.5121	2.8182	4.5281	4.5281
H17	2.1752	2.1752	3.3438	2.7661	1.0961	2.7661	2.7894	2.7894	4.5040	4.0721	2.0190	4.0721	3.0677	3.0677	3.9671	2.5153		2.5153	2.5121	2.5121	4.3443	4.5281	2.8182	4.5281
H18	3.3438	2.1752	2.1752	2.7661	2.7661	1.0961	4.5040	2.7894	2.7894	4.0721	4.0721	2.0190	3.9671	3.0677	3.0677	2.5153	2.5153		4.3443	2.5121	2.5121	4.5281	4.5281	2.8182
H19	1.9346	4.0680	4.0680	2.6290	2.6290	4.4404	0.9909	5.0806	5.0806	3.1030	3.1030	5.8701	2.8182	4.5281	4.5281	2.5121	2.5121	4.3443		4.9942	4.9942	3.5987	3.5987	6.1557
H20	4.0680	1.9346	4.0680	4.4404	2.6290	2.6290	5.0805	0.9909	5.0805	5.8701	3.1030	3.1030	4.5281	2.8182	4.5281	4.3443	2.5121	2.5121	4.9942		4.9942	6.1557	3.5987	3.5987
H21	4.0680	4.0680	1.9346	2.6290	4.4404	2.6290	5.0806	5.0806	0.9909	3.1030	5.8701	3.1030	4.5281	4.5281	2.8182	2.5121	4.3443	2.5121	4.9942	4.9942		3.5987	6.1557	3.5987
H22	2.6290	4.4404	2.6290	1.9346	4.0680	4.0680	3.1030	5.8701	3.1030	0.9909	5.0805	5.0805	2.5121	4.3443	2.5121	2.8182	4.5281	4.5281	3.5987	6.1557	3.5987		4.9942	4.9942
H23	2.6290	2.6290	4.4404	4.0680	1.9346	4.0680	3.1030	3.1030	5.8701	5.0806	0.9909	5.0806	2.5121	2.5121	4.3443	4.5281	2.8182	4.5281	3.5987	3.5987	6.1557	4.9942		4.9942
H24	4.4404	2.6290	2.6290	4.0680	4.0680	1.9346	5.8701	3.1030	3.1030	5.0806	5.0806	0.9909	4.3443	2.5121	2.5121	4.5281	4.5281	2.8182	6.1557	3.5987	3.5987	4.9942	4.9942

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.905	C1	C4	O10	112.414
C1	C4	H16	108.291	C1	C5	C2	109.905
C1	C5	O11	112.414	C1	C5	H17	108.291
C1	O7	H19	104.538	C2	C5	O11	112.414
C2	C5	H17	108.291	C2	C6	C3	109.905
C2	C6	O12	112.414	C2	C6	H18	108.291
C2	O8	H20	104.538	C3	C4	O10	112.414
C3	C4	H16	108.291	C3	C6	O12	112.414
C3	C6	H18	108.291	C3	O9	H21	104.538
C4	C1	C5	109.905	C4	C1	O7	112.414
C4	C1	H13	108.291	C4	C3	C6	109.905
C4	C3	O9	112.414	C4	C3	H15	108.291
C4	O10	H22	104.538	C5	C1	O7	112.414
C5	C1	H13	108.291	C5	C2	C6	109.905
C5	C2	O8	112.414	C5	C2	H14	108.291
C5	O11	H23	104.538	C6	C2	O8	112.414
C6	C2	H14	108.291	C6	C3	O9	112.414
C6	C3	H15	108.291	C6	O12	H24	104.538
O7	C1	H13	105.267	O8	C2	H14	105.267
O9	C3	H15	105.267	O10	C4	H16	105.267
O11	C5	H17	105.267	O12	C6	H18	105.267

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.048
2	C	0.048
3	C	0.048
4	C	0.048
5	C	0.048
6	C	0.048
7	O	-0.278
8	O	-0.278
9	O	-0.278
10	O	-0.278
11	O	-0.278
12	O	-0.278
13	H	0.051
14	H	0.051
15	H	0.051
16	H	0.051
17	H	0.051
18	H	0.051
19	H	0.180
20	H	0.180
21	H	0.180
22	H	0.180
23	H	0.180
24	H	0.180

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-79.997	0.000	0.000
y	0.000	-79.997	0.000
z	0.000	0.000	-53.822

Traceless
	x	y	z
x	-13.088	0.000	0.000
y	0.000	-13.088	0.000
z	0.000	0.000	26.175

Polar
3z²-r²	52.350
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	6.808	0.000	0.000
y	0.000	6.808	0.000
z	0.000	0.000	7.361

<r²> (average value of r²) Å²

<r²>	602.066
(<r²>)^1/2	24.537

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HF/STO-3G

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 C6H12O6 (Inositol)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)