CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G*

	hartrees
Energy at 0K	-686.461183
Energy at 298.15K
HF Energy	-685.838351
Nuclear repulsion energy	826.535778

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 B2PLYP=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3753	3559	0.00
2	A_1g	3037	2880	0.00
3	A_1g	1475	1399	0.00
4	A_1g	1368	1297	0.00
5	A_1g	1202	1140	0.00
6	A_1g	1026	974	0.00
7	A_1g	448	425	0.00
8	A_1g	122	116	0.00
9	A_1u	1364	1293	0.00
10	A_1u	1042	988	0.00
11	A_1u	324	308	0.00
12	A_1u	87i	82i	0.00
13	A_2g	1195	1134	0.00
14	A_2g	646	613	0.00
15	A_2g	34i	32i	0.00
16	A_2u	3751	3558	73.31
17	A_2u	3066	2908	181.41
18	A_2u	1475	1399	26.67
19	A_2u	1303	1235	1.19
20	A_2u	1149	1089	28.81
21	A_2u	580	550	0.27
22	A_2u	235	223	25.22
23	E_g	3751	3558	0.00
23	E_g	3751	3558	0.00
24	E_g	3041	2884	0.00
24	E_g	3041	2884	0.00
25	E_g	1455	1380	0.00
25	E_g	1455	1380	0.00
26	E_g	1416	1343	0.00
26	E_g	1416	1343	0.00
27	E_g	1229	1166	0.00
27	E_g	1229	1166	0.00
28	E_g	1162	1102	0.00
28	E_g	1162	1102	0.00
29	E_g	1026	973	0.00
29	E_g	1026	973	0.00
30	E_g	416	394	0.00
30	E_g	416	394	0.00
31	E_g	380	361	0.00
31	E_g	380	361	0.00
32	E_g	296	281	0.00
32	E_g	296	281	0.00
33	E_g	22	21	0.00
33	E_g	22	21	0.00
34	E_u	3752	3558	22.07
34	E_u	3752	3558	22.09
35	E_u	3029	2873	0.55
35	E_u	3029	2873	0.56
36	E_u	1455	1380	123.38
36	E_u	1455	1380	123.40
37	E_u	1392	1320	61.89
37	E_u	1392	1320	61.90
38	E_u	1216	1154	129.95
38	E_u	1216	1154	129.94
39	E_u	1165	1105	67.35
39	E_u	1165	1105	67.37
40	E_u	1004	952	255.21
40	E_u	1004	952	255.20
41	E_u	640	607	6.29
41	E_u	640	607	6.29
42	E_u	313	297	85.00
42	E_u	313	297	84.97
43	E_u	153	145	286.34
43	E_u	153	145	286.36
44	E_u	70	66	21.24
44	E_u	70	66	21.22

Unscaled Zero Point Vibrational Energy (zpe) 42601.5 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 40403.2 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 B2PLYP=FULL/6-31G*

A	B	C
0.03265	0.03265	0.01707

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

Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.264	0.730	0.245
C2	0.000	-1.459	0.245
C3	1.264	0.730	0.245
C4	0.000	1.459	-0.245
C5	-1.264	-0.730	-0.245
C6	1.264	-0.730	-0.245
O7	-2.454	1.417	-0.079
O8	0.000	-2.833	-0.079
O9	2.454	1.417	-0.079
O10	0.000	2.833	0.079
O11	-2.454	-1.417	0.079
O12	2.454	-1.417	0.079
H13	-1.251	0.722	1.345
H14	0.000	-1.444	1.345
H15	1.251	0.722	1.345
H16	0.000	1.444	-1.345
H17	-1.251	-0.722	-1.345
H18	1.251	-0.722	-1.345
H19	-2.527	1.459	-1.045
H20	0.000	-2.918	-1.045
H21	2.527	1.459	-1.045
H22	0.000	2.918	1.045
H23	-2.527	-1.459	1.045
H24	2.527	-1.459	1.045

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		2.5277	2.5277	1.5395	1.5395	2.9597	1.4115	3.7944	3.7944	2.4597	2.4597	4.2959	1.1002	2.7448	2.7448	2.1534	2.1534	3.3107	1.9471	4.0699	4.0699	2.6503	2.6503	4.4494
C2	2.5277		2.5277	2.9597	1.5395	1.5395	3.7944	1.4115	3.7944	4.2959	2.4597	2.4597	2.7448	1.1002	2.7448	3.3107	2.1534	2.1534	4.0699	1.9471	4.0699	4.4494	2.6503	2.6503
C3	2.5277	2.5277		1.5395	2.9597	1.5395	3.7944	3.7944	1.4115	2.4597	4.2959	2.4597	2.7448	2.7448	1.1002	2.1534	3.3107	2.1534	4.0699	4.0699	1.9471	2.6503	4.4494	2.6503
C4	1.5395	2.9597	1.5395		2.5277	2.5277	2.4597	4.2959	2.4597	1.4115	3.7944	3.7944	2.1534	3.3107	2.1534	1.1002	2.7448	2.7448	2.6503	4.4494	2.6503	1.9471	4.0699	4.0699
C5	1.5395	1.5395	2.9597	2.5277		2.5277	2.4597	2.4597	4.2959	3.7944	1.4115	3.7944	2.1534	2.1534	3.3107	2.7448	1.1002	2.7448	2.6503	2.6503	4.4494	4.0699	1.9471	4.0699
C6	2.9597	1.5395	1.5395	2.5277	2.5277		4.2959	2.4597	2.4597	3.7944	3.7944	1.4115	3.3107	2.1534	2.1534	2.7448	2.7448	1.1002	4.4494	2.6503	2.6503	4.0699	4.0699	1.9471
O7	1.4115	3.7944	3.7944	2.4597	2.4597	4.2959		4.9074	4.9074	2.8377	2.8377	5.6688	1.9890	4.0290	4.0290	2.7615	2.7615	4.4613	0.9704	5.0735	5.0735	3.0881	3.0881	5.8596
O8	3.7944	1.4115	3.7944	4.2959	2.4597	2.4597	4.9074		4.9074	5.6688	2.8377	2.8377	4.0290	1.9890	4.0290	4.4613	2.7615	2.7615	5.0735	0.9704	5.0735	5.8596	3.0881	3.0881
O9	3.7944	3.7944	1.4115	2.4597	4.2959	2.4597	4.9074	4.9074		2.8377	5.6688	2.8377	4.0290	4.0290	1.9890	2.7615	4.4613	2.7615	5.0735	5.0735	0.9704	3.0881	5.8596	3.0881
O10	2.4597	4.2959	2.4597	1.4115	3.7944	3.7944	2.8377	5.6688	2.8377		4.9074	4.9074	2.7615	4.4613	2.7615	1.9890	4.0290	4.0290	3.0881	5.8596	3.0881	0.9704	5.0735	5.0735
O11	2.4597	2.4597	4.2959	3.7944	1.4115	3.7944	2.8377	2.8377	5.6688	4.9074		4.9074	2.7615	2.7615	4.4613	4.0290	1.9890	4.0290	3.0881	3.0881	5.8596	5.0735	0.9704	5.0735
O12	4.2959	2.4597	2.4597	3.7944	3.7944	1.4115	5.6688	2.8377	2.8377	4.9074	4.9074		4.4613	2.7615	2.7615	4.0290	4.0290	1.9890	5.8596	3.0881	3.0881	5.0735	5.0735	0.9704
H13	1.1002	2.7448	2.7448	2.1534	2.1534	3.3107	1.9890	4.0290	4.0290	2.7615	2.7615	4.4613		2.5017	2.5017	3.0536	3.0536	3.9475	2.8079	4.5306	4.5306	2.5444	2.5444	4.3722
H14	2.7448	1.1002	2.7448	3.3107	2.1534	2.1534	4.0290	1.9890	4.0290	4.4613	2.7615	2.7615	2.5017		2.5017	3.9475	3.0536	3.0536	4.5306	2.8079	4.5306	4.3722	2.5444	2.5444
H15	2.7448	2.7448	1.1002	2.1534	3.3107	2.1534	4.0290	4.0290	1.9890	2.7615	4.4613	2.7615	2.5017	2.5017		3.0536	3.9475	3.0536	4.5306	4.5306	2.8079	2.5444	4.3722	2.5444
H16	2.1534	3.3107	2.1534	1.1002	2.7448	2.7448	2.7615	4.4613	2.7615	1.9890	4.0290	4.0290	3.0536	3.9475	3.0536		2.5017	2.5017	2.5444	4.3722	2.5444	2.8079	4.5306	4.5306
H17	2.1534	2.1534	3.3107	2.7448	1.1002	2.7448	2.7615	2.7615	4.4613	4.0290	1.9890	4.0290	3.0536	3.0536	3.9475	2.5017		2.5017	2.5444	2.5444	4.3722	4.5306	2.8079	4.5306
H18	3.3107	2.1534	2.1534	2.7448	2.7448	1.1002	4.4613	2.7615	2.7615	4.0290	4.0290	1.9890	3.9475	3.0536	3.0536	2.5017	2.5017		4.3722	2.5444	2.5444	4.5306	4.5306	2.8079
H19	1.9471	4.0699	4.0699	2.6503	2.6503	4.4494	0.9704	5.0735	5.0735	3.0881	3.0881	5.8596	2.8079	4.5306	4.5306	2.5444	2.5444	4.3722		5.0533	5.0533	3.5891	3.5891	6.1982
H20	4.0699	1.9471	4.0699	4.4494	2.6503	2.6503	5.0735	0.9704	5.0735	5.8596	3.0881	3.0881	4.5306	2.8079	4.5306	4.3722	2.5444	2.5444	5.0533		5.0533	6.1982	3.5891	3.5891
H21	4.0699	4.0699	1.9471	2.6503	4.4494	2.6503	5.0735	5.0735	0.9704	3.0881	5.8596	3.0881	4.5306	4.5306	2.8079	2.5444	4.3722	2.5444	5.0533	5.0533		3.5891	6.1982	3.5891
H22	2.6503	4.4494	2.6503	1.9471	4.0699	4.0699	3.0881	5.8596	3.0881	0.9704	5.0735	5.0735	2.5444	4.3722	2.5444	2.8079	4.5306	4.5306	3.5891	6.1982	3.5891		5.0533	5.0533
H23	2.6503	2.6503	4.4494	4.0699	1.9471	4.0699	3.0881	3.0881	5.8596	5.0735	0.9704	5.0735	2.5444	2.5444	4.3722	4.5306	2.8079	4.5306	3.5891	3.5891	6.1982	5.0533		5.0533
H24	4.4494	2.6503	2.6503	4.0699	4.0699	1.9471	5.8596	3.0881	3.0881	5.0735	5.0735	0.9704	4.3722	2.5444	2.5444	4.5306	4.5306	2.8079	6.1982	3.5891	3.5891	5.0533	5.0533

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.361	C1	C4	O10	112.852
C1	C4	H16	108.173	C1	C5	C2	110.361
C1	C5	O11	112.852	C1	C5	H17	108.173
C1	O7	H19	108.232	C2	C5	O11	112.852
C2	C5	H17	108.173	C2	C6	C3	110.361
C2	C6	O12	112.852	C2	C6	H18	108.173
C2	O8	H20	108.231	C3	C4	O10	112.852
C3	C4	H16	108.173	C3	C6	O12	112.852
C3	C6	H18	108.173	C3	O9	H21	108.232
C4	C1	C5	110.361	C4	C1	O7	112.852
C4	C1	H13	108.173	C4	C3	C6	110.361
C4	C3	O9	112.852	C4	C3	H15	108.173
C4	O10	H22	108.231	C5	C1	O7	112.852
C5	C1	H13	108.173	C5	C2	C6	110.361
C5	C2	O8	112.852	C5	C2	H14	108.173
C5	O11	H23	108.232	C6	C2	O8	112.852
C6	C2	H14	108.173	C6	C3	O9	112.852
C6	C3	H15	108.173	C6	O12	H24	108.232
O7	C1	H13	104.036	O8	C2	H14	104.036
O9	C3	H15	104.036	O10	C4	H16	104.036
O11	C5	H17	104.036	O12	C6	H18	104.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B2PLYP=FULL/6-31G*

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: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)