CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-686.951262
Energy at 298.15K
HF Energy	-686.951262
Nuclear repulsion energy	828.861300

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3843	3694	0.00
2	A_1g	2986	2870	0.00
3	A_1g	1438	1382	0.00
4	A_1g	1345	1293	0.00
5	A_1g	1201	1155	0.00
6	A_1g	1009	970	0.00
7	A_1g	445	428	0.00
8	A_1g	118	114	0.00
9	A_1u	1321	1270	0.00
10	A_1u	1026	986	0.00
11	A_1u	310	299	0.00
12	A_1u	91i	88i	0.00
13	A_2g	1159	1115	0.00
14	A_2g	639	614	0.00
15	A_2g	58i	56i	0.00
16	A_2u	3841	3693	90.65
17	A_2u	3018	2901	178.13
18	A_2u	1442	1386	18.05
19	A_2u	1284	1235	0.03
20	A_2u	1139	1095	26.69
21	A_2u	575	553	0.29
22	A_2u	229	220	19.59
23	E_g	3841	3693	0.00
23	E_g	3841	3693	0.00
24	E_g	2993	2878	0.00
24	E_g	2993	2878	0.00
25	E_g	1423	1368	0.00
25	E_g	1423	1368	0.00
26	E_g	1377	1324	0.00
26	E_g	1377	1324	0.00
27	E_g	1207	1161	0.00
27	E_g	1207	1161	0.00
28	E_g	1150	1105	0.00
28	E_g	1150	1105	0.00
29	E_g	1022	983	0.00
29	E_g	1022	983	0.00
30	E_g	407	391	0.00
30	E_g	407	391	0.00
31	E_g	373	359	0.00
31	E_g	373	359	0.00
32	E_g	281	270	0.00
32	E_g	281	270	0.00
33	E_g	9i	9i	0.00
33	E_g	10i	9i	0.00
34	E_u	3841	3693	25.90
34	E_u	3841	3693	25.90
35	E_u	2980	2865	1.16
35	E_u	2980	2865	1.16
36	E_u	1419	1365	134.85
36	E_u	1419	1365	134.87
37	E_u	1363	1310	37.35
37	E_u	1363	1310	37.36
38	E_u	1193	1147	157.41
38	E_u	1193	1147	157.44
39	E_u	1156	1112	52.58
39	E_u	1156	1112	52.61
40	E_u	995	957	227.91
40	E_u	995	957	227.94
41	E_u	626	602	4.29
41	E_u	626	602	4.29
42	E_u	308	297	61.91
42	E_u	308	297	61.90
43	E_u	139	133	256.50
43	E_u	139	133	256.48
44	E_u	67	64	16.92
44	E_u	67	64	16.92

Unscaled Zero Point Vibrational Energy (zpe) 42261.0 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 40629.7 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 B3PW91/6-31G(2df,p)

A	B	C
0.03282	0.03282	0.01715

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	0.729	0.245
C2	0.000	-1.459	0.245
C3	1.263	0.729	0.245
C4	0.000	1.459	-0.245
C5	-1.263	-0.729	-0.245
C6	1.263	-0.729	-0.245
O7	-2.446	1.412	-0.075
O8	0.000	-2.825	-0.075
O9	2.446	1.412	-0.075
O10	0.000	2.825	0.075
O11	-2.446	-1.412	0.075
O12	2.446	-1.412	0.075
H13	-1.244	0.718	1.348
H14	0.000	-1.437	1.348
H15	1.244	0.718	1.348
H16	0.000	1.437	-1.348
H17	-1.244	-0.718	-1.348
H18	1.244	-0.718	-1.348
H19	-2.522	1.456	-1.033
H20	0.000	-2.913	-1.033
H21	2.522	1.456	-1.033
H22	0.000	2.913	1.033
H23	-2.522	-1.456	1.033
H24	2.522	-1.456	1.033

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		2.5268	2.5268	1.5389	1.5389	2.9585	1.4029	3.7856	3.7856	2.4526	2.4526	4.2870	1.1030	2.7395	2.7395	2.1524	2.1524	3.3047	1.9354	4.0611	4.0611	2.6425	2.6425	4.4418
C2	2.5268		2.5268	2.9585	1.5389	1.5389	3.7856	1.4029	3.7856	4.2870	2.4526	2.4526	2.7395	1.1030	2.7395	3.3047	2.1524	2.1524	4.0611	1.9354	4.0611	4.4418	2.6425	2.6425
C3	2.5268	2.5268		1.5389	2.9585	1.5389	3.7856	3.7856	1.4029	2.4526	4.2870	2.4526	2.7395	2.7395	1.1030	2.1524	3.3047	2.1524	4.0611	4.0611	1.9354	2.6425	4.4418	2.6425
C4	1.5389	2.9585	1.5389		2.5268	2.5268	2.4526	4.2870	2.4526	1.4029	3.7856	3.7856	2.1524	3.3047	2.1524	1.1030	2.7395	2.7395	2.6425	4.4418	2.6425	1.9354	4.0611	4.0611
C5	1.5389	1.5389	2.9585	2.5268		2.5268	2.4526	2.4526	4.2870	3.7856	1.4029	3.7856	2.1524	2.1524	3.3047	2.7395	1.1030	2.7395	2.6425	2.6425	4.4418	4.0611	1.9354	4.0611
C6	2.9585	1.5389	1.5389	2.5268	2.5268		4.2870	2.4526	2.4526	3.7856	3.7856	1.4029	3.3047	2.1524	2.1524	2.7395	2.7395	1.1030	4.4418	2.6425	2.6425	4.0611	4.0611	1.9354
O7	1.4029	3.7856	3.7856	2.4526	2.4526	4.2870		4.8926	4.8926	2.8288	2.8288	5.6515	1.9877	4.0158	4.0158	2.7576	2.7576	4.4475	0.9617	5.0603	5.0603	3.0761	3.0761	5.8433
O8	3.7856	1.4029	3.7856	4.2870	2.4526	2.4526	4.8926		4.8926	5.6515	2.8288	2.8288	4.0158	1.9877	4.0158	4.4475	2.7576	2.7576	5.0603	0.9617	5.0603	5.8433	3.0761	3.0761
O9	3.7856	3.7856	1.4029	2.4526	4.2870	2.4526	4.8926	4.8926		2.8288	5.6515	2.8288	4.0158	4.0158	1.9877	2.7576	4.4475	2.7576	5.0603	5.0603	0.9617	3.0761	5.8433	3.0761
O10	2.4526	4.2870	2.4526	1.4029	3.7856	3.7856	2.8288	5.6515	2.8288		4.8926	4.8926	2.7576	4.4475	2.7576	1.9877	4.0158	4.0158	3.0761	5.8433	3.0761	0.9617	5.0603	5.0603
O11	2.4526	2.4526	4.2870	3.7856	1.4029	3.7856	2.8288	2.8288	5.6515	4.8926		4.8926	2.7576	2.7576	4.4475	4.0158	1.9877	4.0158	3.0761	3.0761	5.8433	5.0603	0.9617	5.0603
O12	4.2870	2.4526	2.4526	3.7856	3.7856	1.4029	5.6515	2.8288	2.8288	4.8926	4.8926		4.4475	2.7576	2.7576	4.0158	4.0158	1.9877	5.8433	3.0761	3.0761	5.0603	5.0603	0.9617
H13	1.1030	2.7395	2.7395	2.1524	2.1524	3.3047	1.9877	4.0158	4.0158	2.7576	2.7576	4.4475		2.4886	2.4886	3.0545	3.0545	3.9399	2.8009	4.5165	4.5165	2.5420	2.5420	4.3607
H14	2.7395	1.1030	2.7395	3.3047	2.1524	2.1524	4.0158	1.9877	4.0158	4.4475	2.7576	2.7576	2.4886		2.4886	3.9399	3.0545	3.0545	4.5165	2.8009	4.5165	4.3607	2.5420	2.5420
H15	2.7395	2.7395	1.1030	2.1524	3.3047	2.1524	4.0158	4.0158	1.9877	2.7576	4.4475	2.7576	2.4886	2.4886		3.0545	3.9399	3.0545	4.5165	4.5165	2.8009	2.5420	4.3607	2.5420
H16	2.1524	3.3047	2.1524	1.1030	2.7395	2.7395	2.7576	4.4475	2.7576	1.9877	4.0158	4.0158	3.0545	3.9399	3.0545		2.4886	2.4886	2.5420	4.3607	2.5420	2.8009	4.5165	4.5165
H17	2.1524	2.1524	3.3047	2.7395	1.1030	2.7395	2.7576	2.7576	4.4475	4.0158	1.9877	4.0158	3.0545	3.0545	3.9399	2.4886		2.4886	2.5420	2.5420	4.3607	4.5165	2.8009	4.5165
H18	3.3047	2.1524	2.1524	2.7395	2.7395	1.1030	4.4475	2.7576	2.7576	4.0158	4.0158	1.9877	3.9399	3.0545	3.0545	2.4886	2.4886		4.3607	2.5420	2.5420	4.5165	4.5165	2.8009
H19	1.9354	4.0611	4.0611	2.6425	2.6425	4.4418	0.9617	5.0603	5.0603	3.0761	3.0761	5.8433	2.8009	4.5165	4.5165	2.5420	2.5420	4.3607		5.0446	5.0446	3.5707	3.5707	6.1805
H20	4.0611	1.9354	4.0611	4.4418	2.6425	2.6425	5.0603	0.9617	5.0603	5.8433	3.0761	3.0761	4.5165	2.8009	4.5165	4.3607	2.5420	2.5420	5.0446		5.0446	6.1805	3.5707	3.5707
H21	4.0611	4.0611	1.9354	2.6425	4.4418	2.6425	5.0603	5.0603	0.9617	3.0761	5.8433	3.0761	4.5165	4.5165	2.8009	2.5420	4.3607	2.5420	5.0446	5.0446		3.5707	6.1805	3.5707
H22	2.6425	4.4418	2.6425	1.9354	4.0611	4.0611	3.0761	5.8433	3.0761	0.9617	5.0603	5.0603	2.5420	4.3607	2.5420	2.8009	4.5165	4.5165	3.5707	6.1805	3.5707		5.0446	5.0446
H23	2.6425	2.6425	4.4418	4.0611	1.9354	4.0611	3.0761	3.0761	5.8433	5.0603	0.9617	5.0603	2.5420	2.5420	4.3607	4.5165	2.8009	4.5165	3.5707	3.5707	6.1805	5.0446		5.0446
H24	4.4418	2.6425	2.6425	4.0611	4.0611	1.9354	5.8433	3.0761	3.0761	5.0603	5.0603	0.9617	4.3607	2.5420	2.5420	4.5165	4.5165	2.8009	6.1805	3.5707	3.5707	5.0446	5.0446

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.367	C1	C4	O10	112.885
C1	C4	H16	107.983	C1	C5	C2	110.367
C1	C5	O11	112.885	C1	C5	H17	107.983
C1	O7	H19	108.421	C2	C5	O11	112.885
C2	C5	H17	107.983	C2	C6	C3	110.367
C2	C6	O12	112.885	C2	C6	H18	107.983
C2	O8	H20	108.422	C3	C4	O10	112.885
C3	C4	H16	107.983	C3	C6	O12	112.885
C3	C6	H18	107.983	C3	O9	H21	108.421
C4	C1	C5	110.367	C4	C1	O7	112.885
C4	C1	H13	107.983	C4	C3	C6	110.367
C4	C3	O9	112.885	C4	C3	H15	107.983
C4	O10	H22	108.422	C5	C1	O7	112.885
C5	C1	H13	107.983	C5	C2	C6	110.367
C5	C2	O8	112.885	C5	C2	H14	107.983
C5	O11	H23	108.421	C6	C2	O8	112.885
C6	C2	H14	107.983	C6	C3	O9	112.885
C6	C3	H15	107.983	C6	O12	H24	108.421
O7	C1	H13	104.334	O8	C2	H14	104.334
O9	C3	H15	104.334	O10	C4	H16	104.334
O11	C5	H17	104.334	O12	C6	H18	104.334

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.041
2	C	0.041
3	C	0.041
4	C	0.041
5	C	0.041
6	C	0.041
7	O	-0.440
8	O	-0.440
9	O	-0.440
10	O	-0.440
11	O	-0.440
12	O	-0.440
13	H	0.100
14	H	0.100
15	H	0.100
16	H	0.100
17	H	0.100
18	H	0.100
19	H	0.299
20	H	0.299
21	H	0.299
22	H	0.299
23	H	0.299
24	H	0.299

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	-81.652	0.000	0.000
y	0.000	-81.652	0.000
z	0.000	0.000	-55.329

Traceless
	x	y	z
x	-13.162	0.000	0.000
y	0.000	-13.162	0.000
z	0.000	0.000	26.323

Polar
3z²-r²	52.646
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	13.032	0.000	0.000
y	0.000	13.033	0.000
z	0.000	0.000	11.631

<r²> (average value of r²) Å²

<r²>	588.154
(<r²>)^1/2	24.252

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)