CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-686.440873
Energy at 298.15K
HF Energy	-686.440873
Nuclear repulsion energy	820.836097

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3697	3655	0.00
2	A_1g	2927	2894	0.00
3	A_1g	1382	1367	0.00
4	A_1g	1284	1269	0.00
5	A_1g	1143	1130	0.00
6	A_1g	970	959	0.00
7	A_1g	431	426	0.00
8	A_1g	115	114	0.00
9	A_1u	1268	1254	0.00
10	A_1u	968	957	0.00
11	A_1u	301	297	0.00
12	A_1u	109i	108i	0.00
13	A_2g	1127	1114	0.00
14	A_2g	620	613	0.00
15	A_2g	118i	117i	0.00
16	A_2u	3695	3653	65.74
17	A_2u	2958	2924	160.03
18	A_2u	1393	1377	19.01
19	A_2u	1222	1208	0.65
20	A_2u	1088	1076	20.49
21	A_2u	555	549	0.26
22	A_2u	224	222	25.38
23	E_g	3695	3653	0.00
23	E_g	3695	3653	0.00
24	E_g	2935	2902	0.00
24	E_g	2935	2902	0.00
25	E_g	1372	1356	0.00
25	E_g	1372	1356	0.00
26	E_g	1322	1307	0.00
26	E_g	1322	1307	0.00
27	E_g	1155	1142	0.00
27	E_g	1155	1142	0.00
28	E_g	1094	1081	0.00
28	E_g	1094	1081	0.00
29	E_g	974	963	0.00
29	E_g	974	963	0.00
30	E_g	399	395	0.00
30	E_g	399	395	0.00
31	E_g	359	355	0.00
31	E_g	359	355	0.00
32	E_g	272	269	0.00
32	E_g	272	269	0.00
33	E_g	62i	61i	0.00
33	E_g	62i	61i	0.00
34	E_u	3696	3654	29.08
34	E_u	3696	3654	29.07
35	E_u	2922	2889	2.02
35	E_u	2922	2889	2.02
36	E_u	1366	1351	100.39
36	E_u	1366	1351	100.39
37	E_u	1310	1295	26.94
37	E_u	1310	1295	26.95
38	E_u	1146	1133	148.11
38	E_u	1146	1133	148.13
39	E_u	1099	1087	90.29
39	E_u	1099	1087	90.29
40	E_u	952	941	226.19
40	E_u	952	941	226.17
41	E_u	612	605	5.21
41	E_u	612	605	5.21
42	E_u	298	295	59.39
42	E_u	298	295	59.40
43	E_u	113	111	281.21
43	E_u	113	111	281.23
44	E_u	62	62	30.63
44	E_u	62	62	30.67

Unscaled Zero Point Vibrational Energy (zpe) 40662.1 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 40198.5 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 PBEPBE/6-31+G**

A	B	C
0.03220	0.03220	0.01682

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.271	0.734	0.250
C2	0.000	-1.468	0.250
C3	1.271	0.734	0.250
C4	0.000	1.468	-0.250
C5	-1.271	-0.734	-0.250
C6	1.271	-0.734	-0.250
O7	-2.471	1.427	-0.058
O8	0.000	-2.853	-0.058
O9	2.471	1.427	-0.058
O10	0.000	2.853	0.058
O11	-2.471	-1.427	0.058
O12	2.471	-1.427	0.058
H13	-1.252	0.723	1.360
H14	0.000	-1.445	1.360
H15	1.252	0.723	1.360
H16	0.000	1.445	-1.360
H17	-1.252	-0.723	-1.360
H18	1.252	-0.723	-1.360
H19	-2.565	1.481	-1.028
H20	0.000	-2.961	-1.028
H21	2.565	1.481	-1.028
H22	0.000	2.961	1.028
H23	-2.565	-1.481	1.028
H24	2.565	-1.481	1.028

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		2.5430	2.5430	1.5509	1.5509	2.9786	1.4189	3.8184	3.8184	2.4787	2.4787	4.3257	1.1108	2.7567	2.7567	2.1715	2.1715	3.3287	1.9654	4.1117	4.1117	2.6801	2.6801	4.4974
C2	2.5430		2.5430	2.9786	1.5509	1.5509	3.8184	1.4189	3.8184	4.3257	2.4787	2.4787	2.7567	1.1108	2.7567	3.3287	2.1715	2.1715	4.1117	1.9654	4.1117	4.4974	2.6801	2.6801
C3	2.5430	2.5430		1.5509	2.9786	1.5509	3.8184	3.8184	1.4189	2.4787	4.3257	2.4787	2.7567	2.7567	1.1108	2.1715	3.3287	2.1715	4.1117	4.1117	1.9654	2.6801	4.4974	2.6801
C4	1.5509	2.9786	1.5509		2.5430	2.5430	2.4787	4.3257	2.4787	1.4189	3.8184	3.8184	2.1715	3.3287	2.1715	1.1108	2.7567	2.7567	2.6801	4.4974	2.6801	1.9654	4.1117	4.1117
C5	1.5509	1.5509	2.9786	2.5430		2.5430	2.4787	2.4787	4.3257	3.8184	1.4189	3.8184	2.1715	2.1715	3.3287	2.7567	1.1108	2.7567	2.6801	2.6801	4.4974	4.1117	1.9654	4.1117
C6	2.9786	1.5509	1.5509	2.5430	2.5430		4.3257	2.4787	2.4787	3.8184	3.8184	1.4189	3.3287	2.1715	2.1715	2.7567	2.7567	1.1108	4.4974	2.6801	2.6801	4.1117	4.1117	1.9654
O7	1.4189	3.8184	3.8184	2.4787	2.4787	4.3257		4.9419	4.9419	2.8556	2.8556	5.7076	1.9987	4.0453	4.0453	2.7932	2.7932	4.4913	0.9761	5.1284	5.1284	3.1050	3.1050	5.9151
O8	3.8184	1.4189	3.8184	4.3257	2.4787	2.4787	4.9419		4.9419	5.7076	2.8556	2.8556	4.0453	1.9987	4.0453	4.4913	2.7932	2.7932	5.1284	0.9761	5.1284	5.9151	3.1050	3.1050
O9	3.8184	3.8184	1.4189	2.4787	4.3257	2.4787	4.9419	4.9419		2.8556	5.7076	2.8556	4.0453	4.0453	1.9987	2.7932	4.4913	2.7932	5.1284	5.1284	0.9761	3.1050	5.9151	3.1050
O10	2.4787	4.3257	2.4787	1.4189	3.8184	3.8184	2.8556	5.7076	2.8556		4.9419	4.9419	2.7932	4.4913	2.7932	1.9987	4.0453	4.0453	3.1050	5.9151	3.1050	0.9761	5.1284	5.1284
O11	2.4787	2.4787	4.3257	3.8184	1.4189	3.8184	2.8556	2.8556	5.7076	4.9419		4.9419	2.7932	2.7932	4.4913	4.0453	1.9987	4.0453	3.1050	3.1050	5.9151	5.1284	0.9761	5.1284
O12	4.3257	2.4787	2.4787	3.8184	3.8184	1.4189	5.7076	2.8556	2.8556	4.9419	4.9419		4.4913	2.7932	2.7932	4.0453	4.0453	1.9987	5.9151	3.1050	3.1050	5.1284	5.1284	0.9761
H13	1.1108	2.7567	2.7567	2.1715	2.1715	3.3287	1.9987	4.0453	4.0453	2.7932	2.7932	4.4913		2.5030	2.5030	3.0808	3.0808	3.9695	2.8292	4.5654	4.5654	2.5862	2.5862	4.4189
H14	2.7567	1.1108	2.7567	3.3287	2.1715	2.1715	4.0453	1.9987	4.0453	4.4913	2.7932	2.7932	2.5030		2.5030	3.9695	3.0808	3.0808	4.5654	2.8292	4.5654	4.4189	2.5862	2.5862
H15	2.7567	2.7567	1.1108	2.1715	3.3287	2.1715	4.0453	4.0453	1.9987	2.7932	4.4913	2.7932	2.5030	2.5030		3.0808	3.9695	3.0808	4.5654	4.5654	2.8292	2.5862	4.4189	2.5862
H16	2.1715	3.3287	2.1715	1.1108	2.7567	2.7567	2.7932	4.4913	2.7932	1.9987	4.0453	4.0453	3.0808	3.9695	3.0808		2.5030	2.5030	2.5862	4.4189	2.5862	2.8292	4.5654	4.5654
H17	2.1715	2.1715	3.3287	2.7567	1.1108	2.7567	2.7932	2.7932	4.4913	4.0453	1.9987	4.0453	3.0808	3.0808	3.9695	2.5030		2.5030	2.5862	2.5862	4.4189	4.5654	2.8292	4.5654
H18	3.3287	2.1715	2.1715	2.7567	2.7567	1.1108	4.4913	2.7932	2.7932	4.0453	4.0453	1.9987	3.9695	3.0808	3.0808	2.5030	2.5030		4.4189	2.5862	2.5862	4.5654	4.5654	2.8292
H19	1.9654	4.1117	4.1117	2.6801	2.6801	4.4974	0.9761	5.1284	5.1284	3.1050	3.1050	5.9151	2.8292	4.5654	4.5654	2.5862	2.5862	4.4189		5.1291	5.1291	3.6053	3.6053	6.2694
H20	4.1117	1.9654	4.1117	4.4974	2.6801	2.6801	5.1284	0.9761	5.1284	5.9151	3.1050	3.1050	4.5654	2.8292	4.5654	4.4189	2.5862	2.5862	5.1291		5.1291	6.2694	3.6053	3.6053
H21	4.1117	4.1117	1.9654	2.6801	4.4974	2.6801	5.1284	5.1284	0.9761	3.1050	5.9151	3.1050	4.5654	4.5654	2.8292	2.5862	4.4189	2.5862	5.1291	5.1291		3.6053	6.2694	3.6053
H22	2.6801	4.4974	2.6801	1.9654	4.1117	4.1117	3.1050	5.9151	3.1050	0.9761	5.1284	5.1284	2.5862	4.4189	2.5862	2.8292	4.5654	4.5654	3.6053	6.2694	3.6053		5.1291	5.1291
H23	2.6801	2.6801	4.4974	4.1117	1.9654	4.1117	3.1050	3.1050	5.9151	5.1284	0.9761	5.1284	2.5862	2.5862	4.4189	4.5654	2.8292	4.5654	3.6053	3.6053	6.2694	5.1291		5.1291
H24	4.4974	2.6801	2.6801	4.1117	4.1117	1.9654	5.9151	3.1050	3.1050	5.1284	5.1284	0.9761	4.4189	2.5862	2.5862	4.5654	4.5654	2.8292	6.2694	3.6053	3.6053	5.1291	5.1291

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.138	C1	C4	O10	113.087
C1	C4	H16	108.198	C1	C5	C2	110.138
C1	C5	O11	113.086	C1	C5	H17	108.198
C1	O7	H19	108.892	C2	C5	O11	113.086
C2	C5	H17	108.198	C2	C6	C3	110.138
C2	C6	O12	113.086	C2	C6	H18	108.198
C2	O8	H20	108.892	C3	C4	O10	113.087
C3	C4	H16	108.198	C3	C6	O12	113.086
C3	C6	H18	108.198	C3	O9	H21	108.892
C4	C1	C5	110.138	C4	C1	O7	113.086
C4	C1	H13	108.198	C4	C3	C6	110.138
C4	C3	O9	113.086	C4	C3	H15	108.198
C4	O10	H22	108.892	C5	C1	O7	113.086
C5	C1	H13	108.198	C5	C2	C6	110.138
C5	C2	O8	113.087	C5	C2	H14	108.198
C5	O11	H23	108.892	C6	C2	O8	113.087
C6	C2	H14	108.198	C6	C3	O9	113.086
C6	C3	H15	108.198	C6	O12	H24	108.892
O7	C1	H13	103.725	O8	C2	H14	103.725
O9	C3	H15	103.725	O10	C4	H16	103.725
O11	C5	H17	103.725	O12	C6	H18	103.725

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.109
2	C	-0.109
3	C	-0.109
4	C	-0.109
5	C	-0.109
6	C	-0.109
7	O	-0.385
8	O	-0.385
9	O	-0.385
10	O	-0.385
11	O	-0.385
12	O	-0.385
13	H	0.153
14	H	0.153
15	H	0.153
16	H	0.153
17	H	0.153
18	H	0.153
19	H	0.340
20	H	0.340
21	H	0.340
22	H	0.340
23	H	0.340
24	H	0.340

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	-87.245	0.000	0.000
y	0.000	-87.245	0.000
z	0.000	0.000	-57.787

Traceless
	x	y	z
x	-14.729	0.000	0.000
y	0.000	-14.729	0.000
z	0.000	0.000	29.458

Polar
3z²-r²	58.917
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	16.021	0.000	0.000
y	0.000	16.021	0.000
z	0.000	0.000	13.271

<r²> (average value of r²) Å²

<r²>	601.726
(<r²>)^1/2	24.530

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)