CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-686.947736
Energy at 298.15K
HF Energy	-686.947736
Nuclear repulsion energy	827.040590

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3847	3693	0.00
2	A_1g	3008	2888	0.00
3	A_1g	1432	1375	0.00
4	A_1g	1322	1270	0.00
5	A_1g	1200	1152	0.00
6	A_1g	1005	965	0.00
7	A_1g	445	428	0.00
8	A_1g	119	114	0.00
9	A_1u	1331	1278	0.00
10	A_1u	1021	980	0.00
11	A_1u	315	302	0.00
12	A_1u	96i	92i	0.00
13	A_2g	1170	1123	0.00
14	A_2g	643	618	0.00
15	A_2g	120i	116i	0.00
16	A_2u	3845	3692	110.85
17	A_2u	3039	2918	167.40
18	A_2u	1437	1380	17.04
19	A_2u	1266	1216	0.13
20	A_2u	1136	1091	22.91
21	A_2u	575	552	0.27
22	A_2u	233	223	27.08
23	E_g	3845	3691	0.00
23	E_g	3845	3691	0.00
24	E_g	3016	2896	0.00
24	E_g	3016	2896	0.00
25	E_g	1416	1360	0.00
25	E_g	1416	1360	0.00
26	E_g	1383	1328	0.00
26	E_g	1383	1328	0.00
27	E_g	1193	1145	0.00
27	E_g	1193	1145	0.00
28	E_g	1148	1103	0.00
28	E_g	1148	1103	0.00
29	E_g	1019	978	0.00
29	E_g	1019	978	0.00
30	E_g	411	395	0.00
30	E_g	411	395	0.00
31	E_g	373	358	0.00
31	E_g	373	358	0.00
32	E_g	284	273	0.00
32	E_g	284	273	0.00
33	E_g	38i	36i	0.00
33	E_g	38i	36i	0.00
34	E_u	3845	3692	34.67
34	E_u	3845	3692	34.66
35	E_u	3003	2883	2.39
35	E_u	3003	2883	2.40
36	E_u	1416	1360	98.53
36	E_u	1416	1360	98.54
37	E_u	1355	1301	37.32
37	E_u	1355	1301	37.32
38	E_u	1190	1143	206.12
38	E_u	1190	1143	206.09
39	E_u	1150	1104	41.56
39	E_u	1150	1104	41.60
40	E_u	993	953	243.47
40	E_u	993	953	243.45
41	E_u	632	607	4.22
41	E_u	632	607	4.22
42	E_u	309	297	62.81
42	E_u	309	297	62.82
43	E_u	121	116	307.12
43	E_u	120	116	307.15
44	E_u	66	63	33.11
44	E_u	66	63	33.10

Unscaled Zero Point Vibrational Energy (zpe) 42215.4 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 40531.0 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 B3PW91/6-31+G**

A	B	C
0.03269	0.03269	0.01708

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.264	0.730	0.248
C2	0.000	-1.460	0.248
C3	1.264	0.730	0.248
C4	0.000	1.460	-0.248
C5	-1.264	-0.730	-0.248
C6	1.264	-0.730	-0.248
O7	-2.451	1.415	-0.065
O8	0.000	-2.830	-0.065
O9	2.451	1.415	-0.065
O10	0.000	2.830	0.065
O11	-2.451	-1.415	0.065
O12	2.451	-1.415	0.065
H13	-1.245	0.719	1.350
H14	0.000	-1.437	1.350
H15	1.245	0.719	1.350
H16	0.000	1.437	-1.350
H17	-1.245	-0.719	-1.350
H18	1.245	-0.719	-1.350
H19	-2.551	1.473	-1.023
H20	0.000	-2.946	-1.023
H21	2.551	1.473	-1.023
H22	0.000	2.946	1.023
H23	-2.551	-1.473	1.023
H24	2.551	-1.473	1.023

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		2.5281	2.5281	1.5416	1.5416	2.9611	1.4059	3.7908	3.7908	2.4583	2.4583	4.2938	1.1022	2.7403	2.7403	2.1569	2.1569	3.3086	1.9555	4.0893	4.0893	2.6662	2.6662	4.4729
C2	2.5281		2.5281	2.9611	1.5416	1.5416	3.7908	1.4059	3.7908	4.2938	2.4583	2.4583	2.7403	1.1022	2.7403	3.3086	2.1569	2.1569	4.0893	1.9555	4.0893	4.4729	2.6662	2.6662
C3	2.5281	2.5281		1.5416	2.9611	1.5416	3.7908	3.7908	1.4059	2.4583	4.2938	2.4583	2.7403	2.7403	1.1022	2.1569	3.3086	2.1569	4.0893	4.0893	1.9555	2.6662	4.4729	2.6662
C4	1.5416	2.9611	1.5416		2.5281	2.5281	2.4583	4.2938	2.4583	1.4059	3.7908	3.7908	2.1569	3.3086	2.1569	1.1022	2.7403	2.7403	2.6662	4.4729	2.6662	1.9555	4.0893	4.0893
C5	1.5416	1.5416	2.9611	2.5281		2.5281	2.4583	2.4583	4.2938	3.7908	1.4059	3.7908	2.1569	2.1569	3.3086	2.7403	1.1022	2.7403	2.6662	2.6662	4.4729	4.0893	1.9555	4.0893
C6	2.9611	1.5416	1.5416	2.5281	2.5281		4.2938	2.4583	2.4583	3.7908	3.7908	1.4059	3.3086	2.1569	2.1569	2.7403	2.7403	1.1022	4.4729	2.6662	2.6662	4.0893	4.0893	1.9555
O7	1.4059	3.7908	3.7908	2.4583	2.4583	4.2938		4.9022	4.9022	2.8333	2.8333	5.6621	1.9854	4.0183	4.0183	2.7676	2.7676	4.4570	0.9651	5.0934	5.0934	3.0877	3.0877	5.8775
O8	3.7908	1.4059	3.7908	4.2938	2.4583	2.4583	4.9022		4.9022	5.6621	2.8333	2.8333	4.0183	1.9854	4.0183	4.4570	2.7676	2.7676	5.0934	0.9651	5.0934	5.8775	3.0877	3.0877
O9	3.7908	3.7908	1.4059	2.4583	4.2938	2.4583	4.9022	4.9022		2.8333	5.6621	2.8333	4.0183	4.0183	1.9854	2.7676	4.4570	2.7676	5.0934	5.0934	0.9651	3.0877	5.8775	3.0877
O10	2.4583	4.2938	2.4583	1.4059	3.7908	3.7908	2.8333	5.6621	2.8333		4.9022	4.9022	2.7676	4.4570	2.7676	1.9854	4.0183	4.0183	3.0877	5.8775	3.0877	0.9651	5.0934	5.0934
O11	2.4583	2.4583	4.2938	3.7908	1.4059	3.7908	2.8333	2.8333	5.6621	4.9022		4.9022	2.7676	2.7676	4.4570	4.0183	1.9854	4.0183	3.0877	3.0877	5.8775	5.0934	0.9651	5.0934
O12	4.2938	2.4583	2.4583	3.7908	3.7908	1.4059	5.6621	2.8333	2.8333	4.9022	4.9022		4.4570	2.7676	2.7676	4.0183	4.0183	1.9854	5.8775	3.0877	3.0877	5.0934	5.0934	0.9651
H13	1.1022	2.7403	2.7403	2.1569	2.1569	3.3086	1.9854	4.0183	4.0183	2.7676	2.7676	4.4570		2.4898	2.4898	3.0587	3.0587	3.9439	2.8117	4.5397	4.5397	2.5721	2.5721	4.3953
H14	2.7403	1.1022	2.7403	3.3086	2.1569	2.1569	4.0183	1.9854	4.0183	4.4570	2.7676	2.7676	2.4898		2.4898	3.9439	3.0587	3.0587	4.5397	2.8117	4.5397	4.3953	2.5721	2.5721
H15	2.7403	2.7403	1.1022	2.1569	3.3086	2.1569	4.0183	4.0183	1.9854	2.7676	4.4570	2.7676	2.4898	2.4898		3.0587	3.9439	3.0587	4.5397	4.5397	2.8117	2.5721	4.3953	2.5721
H16	2.1569	3.3086	2.1569	1.1022	2.7403	2.7403	2.7676	4.4570	2.7676	1.9854	4.0183	4.0183	3.0587	3.9439	3.0587		2.4898	2.4898	2.5721	4.3953	2.5721	2.8117	4.5397	4.5397
H17	2.1569	2.1569	3.3086	2.7403	1.1022	2.7403	2.7676	2.7676	4.4570	4.0183	1.9854	4.0183	3.0587	3.0587	3.9439	2.4898		2.4898	2.5721	2.5721	4.3953	4.5397	2.8117	4.5397
H18	3.3086	2.1569	2.1569	2.7403	2.7403	1.1022	4.4570	2.7676	2.7676	4.0183	4.0183	1.9854	3.9439	3.0587	3.0587	2.4898	2.4898		4.3953	2.5721	2.5721	4.5397	4.5397	2.8117
H19	1.9555	4.0893	4.0893	2.6662	2.6662	4.4729	0.9651	5.0934	5.0934	3.0877	3.0877	5.8775	2.8117	4.5397	4.5397	2.5721	2.5721	4.3953		5.1020	5.1020	3.5866	3.5866	6.2365
H20	4.0893	1.9555	4.0893	4.4729	2.6662	2.6662	5.0934	0.9651	5.0934	5.8775	3.0877	3.0877	4.5397	2.8117	4.5397	4.3953	2.5721	2.5721	5.1020		5.1020	6.2365	3.5866	3.5866
H21	4.0893	4.0893	1.9555	2.6662	4.4729	2.6662	5.0934	5.0934	0.9651	3.0877	5.8775	3.0877	4.5397	4.5397	2.8117	2.5721	4.3953	2.5721	5.1020	5.1020		3.5866	6.2365	3.5866
H22	2.6662	4.4729	2.6662	1.9555	4.0893	4.0893	3.0877	5.8775	3.0877	0.9651	5.0934	5.0934	2.5721	4.3953	2.5721	2.8117	4.5397	4.5397	3.5866	6.2365	3.5866		5.1020	5.1020
H23	2.6662	2.6662	4.4729	4.0893	1.9555	4.0893	3.0877	3.0877	5.8775	5.0934	0.9651	5.0934	2.5721	2.5721	4.3953	4.5397	2.8117	4.5397	3.5866	3.5866	6.2365	5.1020		5.1020
H24	4.4729	2.6662	2.6662	4.0893	4.0893	1.9555	5.8775	3.0877	3.0877	5.0934	5.0934	0.9651	4.3953	2.5721	2.5721	4.5397	4.5397	2.8117	6.2365	3.5866	3.5866	5.1020	5.1020

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.166	C1	C4	O10	112.952
C1	C4	H16	108.188	C1	C5	C2	110.166
C1	C5	O11	112.952	C1	C5	H17	108.188
C1	O7	H19	109.722	C2	C5	O11	112.952
C2	C5	H17	108.188	C2	C6	C3	110.166
C2	C6	O12	112.952	C2	C6	H18	108.188
C2	O8	H20	109.722	C3	C4	O10	112.952
C3	C4	H16	108.188	C3	C6	O12	112.952
C3	C6	H18	108.188	C3	O9	H21	109.722
C4	C1	C5	110.166	C4	C1	O7	112.952
C4	C1	H13	108.188	C4	C3	C6	110.166
C4	C3	O9	112.952	C4	C3	H15	108.188
C4	O10	H22	109.722	C5	C1	O7	112.952
C5	C1	H13	108.188	C5	C2	C6	110.166
C5	C2	O8	112.952	C5	C2	H14	108.188
C5	O11	H23	109.722	C6	C2	O8	112.952
C6	C2	H14	108.188	C6	C3	O9	112.952
C6	C3	H15	108.188	C6	O12	H24	109.722
O7	C1	H13	104.009	O8	C2	H14	104.009
O9	C3	H15	104.009	O10	C4	H16	104.009
O11	C5	H17	104.009	O12	C6	H18	104.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	-0.064
3	C	-0.064
4	C	-0.064
5	C	-0.064
6	C	-0.064
7	O	-0.429
8	O	-0.429
9	O	-0.429
10	O	-0.429
11	O	-0.429
12	O	-0.429
13	H	0.144
14	H	0.144
15	H	0.144
16	H	0.144
17	H	0.144
18	H	0.144
19	H	0.349
20	H	0.349
21	H	0.349
22	H	0.349
23	H	0.349
24	H	0.349

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	-86.564	0.000	0.000
y	0.000	-86.564	0.000
z	0.000	0.000	-56.421

Traceless
	x	y	z
x	-15.072	0.000	0.000
y	0.000	-15.072	0.000
z	0.000	0.000	30.143

Polar
3z²-r²	60.286
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	14.713	0.000	0.000
y	0.000	14.712	-0.000
z	0.000	-0.000	12.442

<r²> (average value of r²) Å²

<r²>	593.083
(<r²>)^1/2	24.353

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)