CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-685.350899
Energy at 298.15K	-685.366771
HF Energy	-683.372606
Nuclear repulsion energy	828.080866

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=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3830	3640	0.00
2	A_1g	3041	2890	0.00
3	A_1g	1453	1380	0.00
4	A_1g	1357	1290	0.00
5	A_1g	1222	1161	0.00
6	A_1g	1026	975	0.00
7	A_1g	454	431	0.00
8	A_1g	125	119	0.00
9	A_1u	1346	1280	0.00
10	A_1u	1082	1028	0.00
11	A_1u	330	314	0.00
12	A_1u	118	113	0.00
13	A_2g	1170	1112	0.00
14	A_2g	648	616	0.00
15	A_2g	175	166	0.00
16	A_2u	3828	3639	119.83
17	A_2u	3068	2916	176.64
18	A_2u	1453	1381	31.64
19	A_2u	1297	1233	1.09
20	A_2u	1150	1093	30.50
21	A_2u	583	555	0.34
22	A_2u	235	224	22.86
23	E_g	3828	3638	0.00
23	E_g	3828	3638	0.00
24	E_g	3046	2895	0.00
24	E_g	3046	2895	0.00
25	E_g	1438	1366	0.00
25	E_g	1438	1366	0.00
26	E_g	1400	1330	0.00
26	E_g	1400	1330	0.00
27	E_g	1220	1159	0.00
27	E_g	1220	1159	0.00
28	E_g	1178	1119	0.00
28	E_g	1178	1119	0.00
29	E_g	1042	991	0.00
29	E_g	1042	991	0.00
30	E_g	420	399	0.00
30	E_g	420	399	0.00
31	E_g	384	365	0.00
31	E_g	384	365	0.00
32	E_g	303	288	0.00
32	E_g	303	288	0.00
33	E_g	136	129	0.00
33	E_g	136	129	0.00
34	E_u	3829	3639	25.99
34	E_u	3829	3639	25.99
35	E_u	3035	2884	1.27
35	E_u	3035	2884	1.27
36	E_u	1436	1365	138.04
36	E_u	1436	1365	138.04
37	E_u	1375	1307	30.67
37	E_u	1375	1307	30.67
38	E_u	1214	1154	141.39
38	E_u	1214	1154	141.39
39	E_u	1175	1116	12.27
39	E_u	1175	1116	12.27
40	E_u	1009	959	241.96
40	E_u	1009	959	241.96
41	E_u	639	607	7.20
41	E_u	639	607	7.20
42	E_u	324	308	115.38
42	E_u	324	308	115.38
43	E_u	215	204	230.11
43	E_u	215	204	230.11
44	E_u	76	72	5.36
44	E_u	76	72	5.36

Unscaled Zero Point Vibrational Energy (zpe) 43215.9 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 41072.3 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=FULL/cc-pVDZ

A	B	C
0.03278	0.03278	0.01715

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.261	0.728	0.243
C2	0.000	-1.456	0.243
C3	1.261	0.728	0.243
C4	0.000	1.456	-0.243
C5	-1.261	-0.728	-0.243
C6	1.261	-0.728	-0.243
O7	-2.450	1.414	-0.087
O8	0.000	-2.829	-0.087
O9	2.450	1.414	-0.087
O10	0.000	2.829	0.087
O11	-2.450	-1.414	0.087
O12	2.450	-1.414	0.087
H13	-1.247	0.720	1.352
H14	0.000	-1.440	1.352
H15	1.247	0.720	1.352
H16	0.000	1.440	-1.352
H17	-1.247	-0.720	-1.352
H18	1.247	-0.720	-1.352
H19	-2.494	1.440	-1.054
H20	0.000	-2.880	-1.054
H21	2.494	1.440	-1.054
H22	0.000	2.880	1.054
H23	-2.494	-1.440	1.054
H24	2.494	-1.440	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		2.5223	2.5223	1.5350	1.5350	2.9527	1.4113	3.7880	3.7880	2.4549	2.4549	4.2876	1.1096	2.7424	2.7424	2.1541	2.1541	3.3060	1.9257	4.0362	4.0362	2.6229	2.6229	4.4116
C2	2.5223		2.5223	2.9527	1.5350	1.5350	3.7880	1.4113	3.7880	4.2876	2.4549	2.4549	2.7424	1.1096	2.7424	3.3060	2.1541	2.1541	4.0362	1.9257	4.0362	4.4116	2.6229	2.6229
C3	2.5223	2.5223		1.5350	2.9527	1.5350	3.7880	3.7880	1.4113	2.4549	4.2876	2.4549	2.7424	2.7424	1.1096	2.1541	3.3060	2.1541	4.0362	4.0362	1.9257	2.6229	4.4116	2.6229
C4	1.5350	2.9527	1.5350		2.5223	2.5223	2.4549	4.2876	2.4549	1.4113	3.7880	3.7880	2.1541	3.3060	2.1541	1.1096	2.7424	2.7424	2.6229	4.4116	2.6229	1.9257	4.0362	4.0362
C5	1.5350	1.5350	2.9527	2.5223		2.5223	2.4549	2.4549	4.2876	3.7880	1.4113	3.7880	2.1541	2.1541	3.3060	2.7424	1.1096	2.7424	2.6229	2.6229	4.4116	4.0362	1.9257	4.0362
C6	2.9527	1.5350	1.5350	2.5223	2.5223		4.2876	2.4549	2.4549	3.7880	3.7880	1.4113	3.3060	2.1541	2.1541	2.7424	2.7424	1.1096	4.4116	2.6229	2.6229	4.0362	4.0362	1.9257
O7	1.4113	3.7880	3.7880	2.4549	2.4549	4.2876		4.8991	4.8991	2.8338	2.8338	5.6597	2.0000	4.0269	4.0269	2.7571	2.7571	4.4517	0.9682	5.0376	5.0376	3.0742	3.0742	5.8215
O8	3.7880	1.4113	3.7880	4.2876	2.4549	2.4549	4.8991		4.8991	5.6597	2.8338	2.8338	4.0269	2.0000	4.0269	4.4517	2.7571	2.7571	5.0376	0.9682	5.0376	5.8215	3.0742	3.0742
O9	3.7880	3.7880	1.4113	2.4549	4.2876	2.4549	4.8991	4.8991		2.8338	5.6597	2.8338	4.0269	4.0269	2.0000	2.7571	4.4517	2.7571	5.0376	5.0376	0.9682	3.0742	5.8215	3.0742
O10	2.4549	4.2876	2.4549	1.4113	3.7880	3.7880	2.8338	5.6597	2.8338		4.8991	4.8991	2.7571	4.4517	2.7571	2.0000	4.0269	4.0269	3.0742	5.8215	3.0742	0.9682	5.0376	5.0376
O11	2.4549	2.4549	4.2876	3.7880	1.4113	3.7880	2.8338	2.8338	5.6597	4.8991		4.8991	2.7571	2.7571	4.4517	4.0269	2.0000	4.0269	3.0742	3.0742	5.8215	5.0376	0.9682	5.0376
O12	4.2876	2.4549	2.4549	3.7880	3.7880	1.4113	5.6597	2.8338	2.8338	4.8991	4.8991		4.4517	2.7571	2.7571	4.0269	4.0269	2.0000	5.8215	3.0742	3.0742	5.0376	5.0376	0.9682
H13	1.1096	2.7424	2.7424	2.1541	2.1541	3.3060	2.0000	4.0269	4.0269	2.7571	2.7571	4.4517		2.4935	2.4935	3.0636	3.0636	3.9501	2.8042	4.5058	4.5058	2.5121	2.5121	4.3301
H14	2.7424	1.1096	2.7424	3.3060	2.1541	2.1541	4.0269	2.0000	4.0269	4.4517	2.7571	2.7571	2.4935		2.4935	3.9501	3.0636	3.0636	4.5058	2.8042	4.5058	4.3301	2.5121	2.5121
H15	2.7424	2.7424	1.1096	2.1541	3.3060	2.1541	4.0269	4.0269	2.0000	2.7571	4.4517	2.7571	2.4935	2.4935		3.0636	3.9501	3.0636	4.5058	4.5058	2.8042	2.5121	4.3301	2.5121
H16	2.1541	3.3060	2.1541	1.1096	2.7424	2.7424	2.7571	4.4517	2.7571	2.0000	4.0269	4.0269	3.0636	3.9501	3.0636		2.4935	2.4935	2.5121	4.3301	2.5121	2.8042	4.5058	4.5058
H17	2.1541	2.1541	3.3060	2.7424	1.1096	2.7424	2.7571	2.7571	4.4517	4.0269	2.0000	4.0269	3.0636	3.0636	3.9501	2.4935		2.4935	2.5121	2.5121	4.3301	4.5058	2.8042	4.5058
H18	3.3060	2.1541	2.1541	2.7424	2.7424	1.1096	4.4517	2.7571	2.7571	4.0269	4.0269	2.0000	3.9501	3.0636	3.0636	2.4935	2.4935		4.3301	2.5121	2.5121	4.5058	4.5058	2.8042
H19	1.9257	4.0362	4.0362	2.6229	2.6229	4.4116	0.9682	5.0376	5.0376	3.0742	3.0742	5.8215	2.8042	4.5058	4.5058	2.5121	2.5121	4.3301		4.9886	4.9886	3.5689	3.5689	6.1338
H20	4.0362	1.9257	4.0362	4.4116	2.6229	2.6229	5.0376	0.9682	5.0376	5.8215	3.0742	3.0742	4.5058	2.8042	4.5058	4.3301	2.5121	2.5121	4.9886		4.9886	6.1338	3.5689	3.5689
H21	4.0362	4.0362	1.9257	2.6229	4.4116	2.6229	5.0376	5.0376	0.9682	3.0742	5.8215	3.0742	4.5058	4.5058	2.8042	2.5121	4.3301	2.5121	4.9886	4.9886		3.5689	6.1338	3.5689
H22	2.6229	4.4116	2.6229	1.9257	4.0362	4.0362	3.0742	5.8215	3.0742	0.9682	5.0376	5.0376	2.5121	4.3301	2.5121	2.8042	4.5058	4.5058	3.5689	6.1338	3.5689		4.9886	4.9886
H23	2.6229	2.6229	4.4116	4.0362	1.9257	4.0362	3.0742	3.0742	5.8215	5.0376	0.9682	5.0376	2.5121	2.5121	4.3301	4.5058	2.8042	4.5058	3.5689	3.5689	6.1338	4.9886		4.9886
H24	4.4116	2.6229	2.6229	4.0362	4.0362	1.9257	5.8215	3.0742	3.0742	5.0376	5.0376	0.9682	4.3301	2.5121	2.5121	4.5058	4.5058	2.8042	6.1338	3.5689	3.5689	4.9886	4.9886

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.492	C1	C4	O10	112.793
C1	C4	H16	107.999	C1	C5	C2	110.492
C1	C5	O11	112.793	C1	C5	H17	107.999
C1	O7	H19	106.564	C2	C5	O11	112.793
C2	C5	H17	107.999	C2	C6	C3	110.492
C2	C6	O12	112.793	C2	C6	H18	107.999
C2	O8	H20	106.564	C3	C4	O10	112.793
C3	C4	H16	107.999	C3	C6	O12	112.793
C3	C6	H18	107.999	C3	O9	H21	106.564
C4	C1	C5	110.492	C4	C1	O7	112.793
C4	C1	H13	107.999	C4	C3	C6	110.492
C4	C3	O9	112.793	C4	C3	H15	107.999
C4	O10	H22	106.564	C5	C1	O7	112.793
C5	C1	H13	107.999	C5	C2	C6	110.492
C5	C2	O8	112.793	C5	C2	H14	107.999
C5	O11	H23	106.564	C6	C2	O8	112.793
C6	C2	H14	107.999	C6	C3	O9	112.793
C6	C3	H15	107.999	C6	O12	H24	106.564
O7	C1	H13	104.365	O8	C2	H14	104.365
O9	C3	H15	104.365	O10	C4	H16	104.365
O11	C5	H17	104.365	O12	C6	H18	104.365

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2=FULL/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=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)