CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-685.321670
Energy at 298.15K	-685.337526
HF Energy	-683.372112
Nuclear repulsion energy	827.373016

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 MP2/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3827	3645	0.00
2	A_1g	3036	2892	0.00
3	A_1g	1451	1382	0.00
4	A_1g	1356	1292	0.00
5	A_1g	1219	1162	0.00
6	A_1g	1025	976	0.00
7	A_1g	453	431	0.00
8	A_1g	125	119	0.00
9	A_1u	1344	1281	0.00
10	A_1u	1079	1028	0.00
11	A_1u	329	314	0.00
12	A_1u	119	113	0.00
13	A_2g	1168	1113	0.00
14	A_2g	647	616	0.00
15	A_2g	175	167	0.00
16	A_2u	3825	3643	119.05
17	A_2u	3063	2918	177.48
18	A_2u	1451	1382	31.70
19	A_2u	1295	1234	1.09
20	A_2u	1148	1094	30.39
21	A_2u	582	555	0.34
22	A_2u	235	224	22.87
23	E_g	3825	3643	0.00
23	E_g	3825	3643	0.00
24	E_g	3041	2896	0.00
24	E_g	3041	2896	0.00
25	E_g	1436	1368	0.00
25	E_g	1436	1368	0.00
26	E_g	1397	1331	0.00
26	E_g	1397	1331	0.00
27	E_g	1218	1160	0.00
27	E_g	1218	1160	0.00
28	E_g	1176	1120	0.00
28	E_g	1176	1120	0.00
29	E_g	1040	991	0.00
29	E_g	1040	991	0.00
30	E_g	419	399	0.00
30	E_g	419	399	0.00
31	E_g	383	365	0.00
31	E_g	383	365	0.00
32	E_g	302	288	0.00
32	E_g	302	288	0.00
33	E_g	136	129	0.00
33	E_g	136	129	0.00
34	E_u	3826	3644	25.95
34	E_u	3826	3644	25.95
35	E_u	3030	2886	1.23
35	E_u	3030	2886	1.23
36	E_u	1435	1367	139.33
36	E_u	1435	1367	139.33
37	E_u	1374	1309	30.18
37	E_u	1374	1309	30.18
38	E_u	1212	1155	140.54
38	E_u	1212	1155	140.54
39	E_u	1173	1117	13.07
39	E_u	1173	1117	13.07
40	E_u	1007	959	240.76
40	E_u	1007	959	240.76
41	E_u	638	608	7.26
41	E_u	638	608	7.26
42	E_u	323	308	115.60
42	E_u	323	308	115.60
43	E_u	215	205	229.31
43	E_u	215	205	229.31
44	E_u	76	72	5.35
44	E_u	76	72	5.35

Unscaled Zero Point Vibrational Energy (zpe) 43156.7 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 41106.7 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 MP2/cc-pVDZ

A	B	C
0.03272	0.03272	0.01712

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.262	0.729	0.243
C2	0.000	-1.458	0.243
C3	1.262	0.729	0.243
C4	0.000	1.458	-0.243
C5	-1.262	-0.729	-0.243
C6	1.262	-0.729	-0.243
O7	-2.452	1.415	-0.087
O8	0.000	-2.831	-0.087
O9	2.452	1.415	-0.087
O10	0.000	2.831	0.087
O11	-2.452	-1.415	0.087
O12	2.452	-1.415	0.087
H13	-1.248	0.721	1.353
H14	0.000	-1.441	1.353
H15	1.248	0.721	1.353
H16	0.000	1.441	-1.353
H17	-1.248	-0.721	-1.353
H18	1.248	-0.721	-1.353
H19	-2.496	1.441	-1.054
H20	0.000	-2.882	-1.054
H21	2.496	1.441	-1.054
H22	0.000	2.882	1.054
H23	-2.496	-1.441	1.054
H24	2.496	-1.441	1.054

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		2.5249	2.5249	1.5366	1.5366	2.9557	1.4123	3.7914	3.7914	2.4570	2.4570	4.2915	1.1106	2.7452	2.7452	2.1563	2.1563	3.3094	1.9266	4.0393	4.0393	2.6246	2.6246	4.4151
C2	2.5249		2.5249	2.9557	1.5366	1.5366	3.7914	1.4123	3.7914	4.2915	2.4570	2.4570	2.7452	1.1106	2.7452	3.3094	2.1563	2.1563	4.0393	1.9266	4.0393	4.4151	2.6246	2.6246
C3	2.5249	2.5249		1.5366	2.9557	1.5366	3.7914	3.7914	1.4123	2.4570	4.2915	2.4570	2.7452	2.7452	1.1106	2.1563	3.3094	2.1563	4.0393	4.0393	1.9266	2.6246	4.4151	2.6246
C4	1.5366	2.9557	1.5366		2.5249	2.5249	2.4570	4.2915	2.4570	1.4123	3.7914	3.7914	2.1563	3.3094	2.1563	1.1106	2.7452	2.7452	2.6246	4.4151	2.6246	1.9266	4.0393	4.0393
C5	1.5366	1.5366	2.9557	2.5249		2.5249	2.4570	2.4570	4.2915	3.7914	1.4123	3.7914	2.1563	2.1563	3.3094	2.7452	1.1106	2.7452	2.6246	2.6246	4.4151	4.0393	1.9266	4.0393
C6	2.9557	1.5366	1.5366	2.5249	2.5249		4.2915	2.4570	2.4570	3.7914	3.7914	1.4123	3.3094	2.1563	2.1563	2.7452	2.7452	1.1106	4.4151	2.6246	2.6246	4.0393	4.0393	1.9266
O7	1.4123	3.7914	3.7914	2.4570	2.4570	4.2915		4.9033	4.9033	2.8363	2.8363	5.6645	2.0014	4.0306	4.0306	2.7596	2.7596	4.4559	0.9687	5.0414	5.0414	3.0764	3.0764	5.8260
O8	3.7914	1.4123	3.7914	4.2915	2.4570	2.4570	4.9033		4.9033	5.6645	2.8363	2.8363	4.0306	2.0014	4.0306	4.4559	2.7596	2.7596	5.0414	0.9687	5.0414	5.8260	3.0764	3.0764
O9	3.7914	3.7914	1.4123	2.4570	4.2915	2.4570	4.9033	4.9033		2.8363	5.6645	2.8363	4.0306	4.0306	2.0014	2.7596	4.4559	2.7596	5.0414	5.0414	0.9687	3.0764	5.8260	3.0764
O10	2.4570	4.2915	2.4570	1.4123	3.7914	3.7914	2.8363	5.6645	2.8363		4.9033	4.9033	2.7596	4.4559	2.7596	2.0014	4.0306	4.0306	3.0764	5.8260	3.0764	0.9687	5.0414	5.0414
O11	2.4570	2.4570	4.2915	3.7914	1.4123	3.7914	2.8363	2.8363	5.6645	4.9033		4.9033	2.7596	2.7596	4.4559	4.0306	2.0014	4.0306	3.0764	3.0764	5.8260	5.0414	0.9687	5.0414
O12	4.2915	2.4570	2.4570	3.7914	3.7914	1.4123	5.6645	2.8363	2.8363	4.9033	4.9033		4.4559	2.7596	2.7596	4.0306	4.0306	2.0014	5.8260	3.0764	3.0764	5.0414	5.0414	0.9687
H13	1.1106	2.7452	2.7452	2.1563	2.1563	3.3094	2.0014	4.0306	4.0306	2.7596	2.7596	4.4559		2.4962	2.4962	3.0666	3.0666	3.9541	2.8059	4.5094	4.5094	2.5139	2.5139	4.3337
H14	2.7452	1.1106	2.7452	3.3094	2.1563	2.1563	4.0306	2.0014	4.0306	4.4559	2.7596	2.7596	2.4962		2.4962	3.9541	3.0666	3.0666	4.5094	2.8059	4.5094	4.3337	2.5139	2.5139
H15	2.7452	2.7452	1.1106	2.1563	3.3094	2.1563	4.0306	4.0306	2.0014	2.7596	4.4559	2.7596	2.4962	2.4962		3.0666	3.9541	3.0666	4.5094	4.5094	2.8059	2.5139	4.3337	2.5139
H16	2.1563	3.3094	2.1563	1.1106	2.7452	2.7452	2.7596	4.4559	2.7596	2.0014	4.0306	4.0306	3.0666	3.9541	3.0666		2.4962	2.4962	2.5139	4.3337	2.5139	2.8059	4.5094	4.5094
H17	2.1563	2.1563	3.3094	2.7452	1.1106	2.7452	2.7596	2.7596	4.4559	4.0306	2.0014	4.0306	3.0666	3.0666	3.9541	2.4962		2.4962	2.5139	2.5139	4.3337	4.5094	2.8059	4.5094
H18	3.3094	2.1563	2.1563	2.7452	2.7452	1.1106	4.4559	2.7596	2.7596	4.0306	4.0306	2.0014	3.9541	3.0666	3.0666	2.4962	2.4962		4.3337	2.5139	2.5139	4.5094	4.5094	2.8059
H19	1.9266	4.0393	4.0393	2.6246	2.6246	4.4151	0.9687	5.0414	5.0414	3.0764	3.0764	5.8260	2.8059	4.5094	4.5094	2.5139	2.5139	4.3337		4.9921	4.9921	3.5711	3.5711	6.1379
H20	4.0393	1.9266	4.0393	4.4151	2.6246	2.6246	5.0414	0.9687	5.0414	5.8260	3.0764	3.0764	4.5094	2.8059	4.5094	4.3337	2.5139	2.5139	4.9921		4.9921	6.1379	3.5711	3.5711
H21	4.0393	4.0393	1.9266	2.6246	4.4151	2.6246	5.0414	5.0414	0.9687	3.0764	5.8260	3.0764	4.5094	4.5094	2.8059	2.5139	4.3337	2.5139	4.9921	4.9921		3.5711	6.1379	3.5711
H22	2.6246	4.4151	2.6246	1.9266	4.0393	4.0393	3.0764	5.8260	3.0764	0.9687	5.0414	5.0414	2.5139	4.3337	2.5139	2.8059	4.5094	4.5094	3.5711	6.1379	3.5711		4.9921	4.9921
H23	2.6246	2.6246	4.4151	4.0393	1.9266	4.0393	3.0764	3.0764	5.8260	5.0414	0.9687	5.0414	2.5139	2.5139	4.3337	4.5094	2.8059	4.5094	3.5711	3.5711	6.1379	4.9921		4.9921
H24	4.4151	2.6246	2.6246	4.0393	4.0393	1.9266	5.8260	3.0764	3.0764	5.0414	5.0414	0.9687	4.3337	2.5139	2.5139	4.5094	4.5094	2.8059	6.1379	3.5711	3.5711	4.9921	4.9921

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.487	C1	C4	O10	112.790
C1	C4	H16	108.007	C1	C5	C2	110.487
C1	C5	O11	112.790	C1	C5	H17	108.007
C1	O7	H19	106.539	C2	C5	O11	112.790
C2	C5	H17	108.007	C2	C6	C3	110.487
C2	C6	O12	112.790	C2	C6	H18	108.007
C2	O8	H20	106.539	C3	C4	O10	112.790
C3	C4	H16	108.007	C3	C6	O12	112.790
C3	C6	H18	108.007	C3	O9	H21	106.539
C4	C1	C5	110.487	C4	C1	O7	112.790
C4	C1	H13	108.007	C4	C3	C6	110.487
C4	C3	O9	112.790	C4	C3	H15	108.007
C4	O10	H22	106.539	C5	C1	O7	112.790
C5	C1	H13	108.007	C5	C2	C6	110.487
C5	C2	O8	112.790	C5	C2	H14	108.007
C5	O11	H23	106.539	C6	C2	O8	112.790
C6	C2	H14	108.007	C6	C3	O9	112.790
C6	C3	H15	108.007	C6	O12	H24	106.539
O7	C1	H13	104.360	O8	C2	H14	104.360
O9	C3	H15	104.360	O10	C4	H16	104.360
O11	C5	H17	104.360	O12	C6	H18	104.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2/cc-pVDZ

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: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)