CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G

	hartrees
Energy at 0K	-682.471948
Energy at 298.15K
HF Energy	-682.045121
Nuclear repulsion energy	817.964452

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3497	3329	0.00
2	A_1g	3053	2906	0.00
3	A_1g	1447	1378	0.00
4	A_1g	1379	1313	0.00
5	A_1g	1153	1098	0.00
6	A_1g	1007	958	0.00
7	A_1g	434	413	0.00
8	A_1g	124	118	0.00
9	A_1u	1368	1303	0.00
10	A_1u	1009	960	0.00
11	A_1u	307	292	0.00
12	A_1u	99	94	0.00
13	A_2g	1225	1166	0.00
14	A_2g	619	589	0.00
15	A_2g	113i	108i	0.00
16	A_2u	3497	3329	2.06
17	A_2u	3088	2940	125.76
18	A_2u	1454	1384	52.54
19	A_2u	1320	1257	0.53
20	A_2u	1092	1039	26.70
21	A_2u	567	539	0.07
22	A_2u	218	207	26.45
23	E_g	3496	3329	0.00
23	E_g	3496	3329	0.00
24	E_g	3061	2914	0.00
24	E_g	3061	2914	0.00
25	E_g	1441	1372	0.00
25	E_g	1441	1372	0.00
26	E_g	1409	1342	0.00
26	E_g	1409	1342	0.00
27	E_g	1253	1192	0.00
27	E_g	1253	1192	0.00
28	E_g	1103	1050	0.00
28	E_g	1103	1050	0.00
29	E_g	970	923	0.00
29	E_g	970	923	0.00
30	E_g	398	379	0.00
30	E_g	398	379	0.00
31	E_g	370	352	0.00
31	E_g	370	352	0.00
32	E_g	290	276	0.00
32	E_g	290	276	0.00
33	E_g	80	76	0.00
33	E_g	80	76	0.00
34	E_u	3496	3328	13.70
34	E_u	3496	3328	13.69
35	E_u	3046	2899	0.21
35	E_u	3046	2899	0.21
36	E_u	1426	1357	52.97
36	E_u	1426	1357	52.98
37	E_u	1408	1341	72.27
37	E_u	1408	1341	72.28
38	E_u	1227	1169	76.88
38	E_u	1227	1169	76.90
39	E_u	1119	1065	73.49
39	E_u	1119	1065	73.49
40	E_u	948	903	232.19
40	E_u	948	903	232.18
41	E_u	620	590	6.66
41	E_u	620	590	6.66
42	E_u	283	270	91.92
42	E_u	283	270	91.88
43	E_u	164	156	331.66
43	E_u	164	156	331.69
44	E_u	74	71	16.35
44	E_u	74	71	16.34

Unscaled Zero Point Vibrational Energy (zpe) 41602.8 cm^-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 39605.8 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/3-21G

A	B	C
0.03203	0.03203	0.01672

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

Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.256	0.725	0.259
C2	0.000	-1.451	0.259
C3	1.256	0.725	0.259
C4	0.000	1.451	-0.259
C5	-1.256	-0.725	-0.259
C6	1.256	-0.725	-0.259
O7	-2.486	1.435	-0.029
O8	0.000	-2.871	-0.029
O9	2.486	1.435	-0.029
O10	0.000	2.871	0.029
O11	-2.486	-1.435	0.029
O12	2.486	-1.435	0.029
H13	-1.218	0.703	1.356
H14	0.000	-1.407	1.356
H15	1.218	0.703	1.356
H16	0.000	1.407	-1.356
H17	-1.218	-0.703	-1.356
H18	1.218	-0.703	-1.356
H19	-2.581	1.490	-1.017
H20	0.000	-2.980	-1.017
H21	2.581	1.490	-1.017
H22	0.000	2.980	1.017
H23	-2.581	-1.490	1.017
H24	2.581	-1.490	1.017

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		2.5126	2.5126	1.5406	1.5406	2.9473	1.4489	3.8199	3.8199	2.4966	2.4966	4.3273	1.0976	2.7070	2.7070	2.1570	2.1570	3.2827	1.9916	4.1151	4.1151	2.6897	2.6897	4.4947
C2	2.5126		2.5126	2.9473	1.5406	1.5406	3.8199	1.4489	3.8199	4.3273	2.4966	2.4966	2.7070	1.0976	2.7070	3.2827	2.1570	2.1570	4.1151	1.9916	4.1151	4.4947	2.6897	2.6897
C3	2.5126	2.5126		1.5406	2.9473	1.5406	3.8199	3.8199	1.4489	2.4966	4.3273	2.4966	2.7070	2.7070	1.0976	2.1570	3.2827	2.1570	4.1151	4.1151	1.9916	2.6897	4.4947	2.6897
C4	1.5406	2.9473	1.5406		2.5126	2.5126	2.4966	4.3273	2.4966	1.4489	3.8199	3.8199	2.1570	3.2827	2.1570	1.0976	2.7070	2.7070	2.6897	4.4947	2.6897	1.9916	4.1151	4.1151
C5	1.5406	1.5406	2.9473	2.5126		2.5126	2.4966	2.4966	4.3273	3.8199	1.4489	3.8199	2.1570	2.1570	3.2827	2.7070	1.0976	2.7070	2.6897	2.6897	4.4947	4.1151	1.9916	4.1151
C6	2.9473	1.5406	1.5406	2.5126	2.5126		4.3273	2.4966	2.4966	3.8199	3.8199	1.4489	3.2827	2.1570	2.1570	2.7070	2.7070	1.0976	4.4947	2.6897	2.6897	4.1151	4.1151	1.9916
O7	1.4489	3.8199	3.8199	2.4966	2.4966	4.3273		4.9719	4.9719	2.8711	2.8711	5.7413	2.0152	4.0221	4.0221	2.8180	2.8180	4.4786	0.9934	5.1621	5.1621	3.1079	3.1079	5.9431
O8	3.8199	1.4489	3.8199	4.3273	2.4966	2.4966	4.9719		4.9719	5.7413	2.8711	2.8711	4.0221	2.0152	4.0221	4.4786	2.8180	2.8180	5.1621	0.9934	5.1621	5.9431	3.1079	3.1079
O9	3.8199	3.8199	1.4489	2.4966	4.3273	2.4966	4.9719	4.9719		2.8711	5.7413	2.8711	4.0221	4.0221	2.0152	2.8180	4.4786	2.8180	5.1621	5.1621	0.9934	3.1079	5.9431	3.1079
O10	2.4966	4.3273	2.4966	1.4489	3.8199	3.8199	2.8711	5.7413	2.8711		4.9719	4.9719	2.8180	4.4786	2.8180	2.0152	4.0221	4.0221	3.1079	5.9431	3.1079	0.9934	5.1621	5.1621
O11	2.4966	2.4966	4.3273	3.8199	1.4489	3.8199	2.8711	2.8711	5.7413	4.9719		4.9719	2.8180	2.8180	4.4786	4.0221	2.0152	4.0221	3.1079	3.1079	5.9431	5.1621	0.9934	5.1621
O12	4.3273	2.4966	2.4966	3.8199	3.8199	1.4489	5.7413	2.8711	2.8711	4.9719	4.9719		4.4786	2.8180	2.8180	4.0221	4.0221	2.0152	5.9431	3.1079	3.1079	5.1621	5.1621	0.9934
H13	1.0976	2.7070	2.7070	2.1570	2.1570	3.2827	2.0152	4.0221	4.0221	2.8180	2.8180	4.4786		2.4370	2.4370	3.0554	3.0554	3.9083	2.8467	4.5477	4.5476	2.6041	2.6041	4.3999
H14	2.7070	1.0976	2.7070	3.2827	2.1570	2.1570	4.0221	2.0152	4.0221	4.4786	2.8180	2.8180	2.4370		2.4370	3.9083	3.0554	3.0554	4.5476	2.8467	4.5476	4.3999	2.6041	2.6041
H15	2.7070	2.7070	1.0976	2.1570	3.2827	2.1570	4.0221	4.0221	2.0152	2.8180	4.4786	2.8180	2.4370	2.4370		3.0554	3.9083	3.0554	4.5476	4.5477	2.8467	2.6041	4.3999	2.6041
H16	2.1570	3.2827	2.1570	1.0976	2.7070	2.7070	2.8180	4.4786	2.8180	2.0152	4.0221	4.0221	3.0554	3.9083	3.0554		2.4370	2.4370	2.6041	4.3999	2.6041	2.8467	4.5476	4.5476
H17	2.1570	2.1570	3.2827	2.7070	1.0976	2.7070	2.8180	2.8180	4.4786	4.0221	2.0152	4.0221	3.0554	3.0554	3.9083	2.4370		2.4370	2.6041	2.6041	4.3999	4.5477	2.8467	4.5476
H18	3.2827	2.1570	2.1570	2.7070	2.7070	1.0976	4.4786	2.8180	2.8180	4.0221	4.0221	2.0152	3.9083	3.0554	3.0554	2.4370	2.4370		4.3999	2.6041	2.6041	4.5477	4.5476	2.8467
H19	1.9916	4.1151	4.1151	2.6897	2.6897	4.4947	0.9934	5.1621	5.1621	3.1079	3.1079	5.9431	2.8467	4.5476	4.5476	2.6041	2.6041	4.3999		5.1611	5.1611	3.6074	3.6074	6.2969
H20	4.1151	1.9916	4.1151	4.4947	2.6897	2.6897	5.1621	0.9934	5.1621	5.9431	3.1079	3.1079	4.5477	2.8467	4.5477	4.3999	2.6041	2.6041	5.1611		5.1611	6.2969	3.6074	3.6074
H21	4.1151	4.1151	1.9916	2.6897	4.4947	2.6897	5.1621	5.1621	0.9934	3.1079	5.9431	3.1079	4.5476	4.5476	2.8467	2.6041	4.3999	2.6041	5.1611	5.1611		3.6074	6.2969	3.6074
H22	2.6897	4.4947	2.6897	1.9916	4.1151	4.1151	3.1079	5.9431	3.1079	0.9934	5.1621	5.1621	2.6041	4.3999	2.6041	2.8467	4.5477	4.5477	3.6074	6.2969	3.6074		5.1611	5.1611
H23	2.6897	2.6897	4.4947	4.1151	1.9916	4.1151	3.1079	3.1079	5.9431	5.1621	0.9934	5.1621	2.6041	2.6041	4.3999	4.5476	2.8467	4.5476	3.6074	3.6074	6.2969	5.1611		5.1611
H24	4.4947	2.6897	2.6897	4.1151	4.1151	1.9916	5.9431	3.1079	3.1079	5.1621	5.1621	0.9934	4.3999	2.6041	2.6041	4.5476	4.5476	2.8467	6.2969	3.6074	3.6074	5.1611	5.1611

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.266	C1	C4	O10	113.223
C1	C4	H16	108.524	C1	C5	C2	109.266
C1	C5	O11	113.223	C1	C5	H17	108.524
C1	O7	H19	107.806	C2	C5	O11	113.223
C2	C5	H17	108.524	C2	C6	C3	109.266
C2	C6	O12	113.223	C2	C6	H18	108.524
C2	O8	H20	107.806	C3	C4	O10	113.223
C3	C4	H16	108.524	C3	C6	O12	113.223
C3	C6	H18	108.524	C3	O9	H21	107.806
C4	C1	C5	109.266	C4	C1	O7	113.223
C4	C1	H13	108.524	C4	C3	C6	109.266
C4	C3	O9	113.223	C4	C3	H15	108.524
C4	O10	H22	107.806	C5	C1	O7	113.223
C5	C1	H13	108.524	C5	C2	C6	109.266
C5	C2	O8	113.223	C5	C2	H14	108.524
C5	O11	H23	107.806	C6	C2	O8	113.223
C6	C2	H14	108.524	C6	C3	O9	113.223
C6	C3	H15	108.524	C6	O12	H24	107.806
O7	C1	H13	103.769	O8	C2	H14	103.769
O9	C3	H15	103.769	O10	C4	H16	103.769
O11	C5	H17	103.769	O12	C6	H18	103.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)