CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-680.774391
Energy at 298.15K
HF Energy	-679.497411
Nuclear repulsion energy	814.945822

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3502	3320	0.00
2	A_1g	3057	2898	0.00
3	A_1g	1452	1377	0.00
4	A_1g	1384	1312	0.00
5	A_1g	1148	1088	0.00
6	A_1g	1010	958	0.00
7	A_1g	434	411	0.00
8	A_1g	124	118	0.00
9	A_1u	1382	1310	0.00
10	A_1u	1020	967	0.00
11	A_1u	313	296	0.00
12	A_1u	127	120	0.00
13	A_2g	1234	1170	0.00
14	A_2g	621	589	0.00
15	A_2g	50i	48i	0.00
16	A_2u	3501	3319	2.94
17	A_2u	3091	2930	120.15
18	A_2u	1460	1384	53.72
19	A_2u	1327	1258	1.12
20	A_2u	1088	1032	26.41
21	A_2u	566	536	0.05
22	A_2u	217	205	28.03
23	E_g	3501	3319	0.00
23	E_g	3501	3319	0.00
24	E_g	3066	2907	0.00
24	E_g	3066	2907	0.00
25	E_g	1449	1374	0.00
25	E_g	1449	1374	0.00
26	E_g	1420	1346	0.00
26	E_g	1420	1346	0.00
27	E_g	1260	1194	0.00
27	E_g	1260	1194	0.00
28	E_g	1107	1050	0.00
28	E_g	1107	1050	0.00
29	E_g	966	916	0.00
29	E_g	966	916	0.00
30	E_g	399	378	0.00
30	E_g	399	378	0.00
31	E_g	375	356	0.00
31	E_g	375	356	0.00
32	E_g	295	280	0.00
32	E_g	295	280	0.00
33	E_g	111	106	0.00
33	E_g	111	106	0.00
34	E_u	3501	3319	18.55
34	E_u	3501	3319	18.55
35	E_u	3052	2893	0.17
35	E_u	3052	2893	0.17
36	E_u	1434	1360	38.18
36	E_u	1434	1360	38.18
37	E_u	1416	1343	80.99
37	E_u	1416	1343	80.99
38	E_u	1233	1169	73.43
38	E_u	1233	1169	73.43
39	E_u	1120	1062	55.82
39	E_u	1120	1062	55.82
40	E_u	946	897	226.02
40	E_u	946	897	226.02
41	E_u	623	591	6.85
41	E_u	623	591	6.85
42	E_u	285	270	108.93
42	E_u	285	270	108.93
43	E_u	188	178	327.93
43	E_u	188	178	327.93
44	E_u	77	73	11.46
44	E_u	77	73	11.46

Unscaled Zero Point Vibrational Energy (zpe) 41828.9 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 39653.8 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 MP2=FULL/3-21G*

A	B	C
0.03179	0.03179	0.01660

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.727	0.259
C2	0.000	-1.455	0.259
C3	1.260	0.727	0.259
C4	0.000	1.455	-0.259
C5	-1.260	-0.727	-0.259
C6	1.260	-0.727	-0.259
O7	-2.497	1.441	-0.039
O8	0.000	-2.883	-0.039
O9	2.497	1.441	-0.039
O10	0.000	2.883	0.039
O11	-2.497	-1.441	0.039
O12	2.497	-1.441	0.039
H13	-1.226	0.708	1.358
H14	0.000	-1.416	1.358
H15	1.226	0.708	1.358
H16	0.000	1.416	-1.358
H17	-1.226	-0.708	-1.358
H18	1.226	-0.708	-1.358
H19	-2.579	1.489	-1.028
H20	0.000	-2.978	-1.028
H21	2.579	1.489	-1.028
H22	0.000	2.978	1.028
H23	-2.579	-1.489	1.028
H24	2.579	-1.489	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		2.5195	2.5195	1.5439	1.5439	2.9549	1.4588	3.8351	3.8351	2.5063	2.5063	4.3430	1.0998	2.7182	2.7182	2.1619	2.1619	3.2944	1.9940	4.1198	4.1198	2.6916	2.6916	4.4990
C2	2.5195		2.5195	2.9549	1.5439	1.5439	3.8351	1.4588	3.8351	4.3430	2.5063	2.5063	2.7182	1.0998	2.7182	3.2944	2.1619	2.1619	4.1198	1.9940	4.1198	4.4990	2.6916	2.6916
C3	2.5195	2.5195		1.5439	2.9549	1.5439	3.8351	3.8351	1.4588	2.5063	4.3430	2.5063	2.7182	2.7182	1.0998	2.1619	3.2944	2.1619	4.1198	4.1198	1.9940	2.6916	4.4990	2.6916
C4	1.5439	2.9549	1.5439		2.5195	2.5195	2.5063	4.3430	2.5063	1.4588	3.8351	3.8351	2.1619	3.2944	2.1619	1.0998	2.7182	2.7182	2.6916	4.4990	2.6916	1.9940	4.1198	4.1198
C5	1.5439	1.5439	2.9549	2.5195		2.5195	2.5063	2.5063	4.3430	3.8351	1.4588	3.8351	2.1619	2.1619	3.2944	2.7182	1.0998	2.7182	2.6916	2.6916	4.4990	4.1198	1.9940	4.1198
C6	2.9549	1.5439	1.5439	2.5195	2.5195		4.3430	2.5063	2.5063	3.8351	3.8351	1.4588	3.2944	2.1619	2.1619	2.7182	2.7182	1.0998	4.4990	2.6916	2.6916	4.1198	4.1198	1.9940
O7	1.4588	3.8351	3.8351	2.5063	2.5063	4.3430		4.9931	4.9931	2.8838	2.8838	5.7661	2.0252	4.0432	4.0432	2.8238	2.8238	4.4966	0.9939	5.1714	5.1714	3.1196	3.1196	5.9572
O8	3.8351	1.4588	3.8351	4.3430	2.5063	2.5063	4.9931		4.9931	5.7661	2.8838	2.8838	4.0432	2.0252	4.0432	4.4966	2.8238	2.8238	5.1714	0.9939	5.1714	5.9572	3.1196	3.1196
O9	3.8351	3.8351	1.4588	2.5063	4.3430	2.5063	4.9931	4.9931		2.8838	5.7661	2.8838	4.0432	4.0432	2.0252	2.8238	4.4966	2.8238	5.1714	5.1714	0.9939	3.1196	5.9572	3.1196
O10	2.5063	4.3430	2.5063	1.4588	3.8351	3.8351	2.8838	5.7661	2.8838		4.9931	4.9931	2.8238	4.4966	2.8238	2.0252	4.0432	4.0432	3.1196	5.9572	3.1196	0.9939	5.1714	5.1714
O11	2.5063	2.5063	4.3430	3.8351	1.4588	3.8351	2.8838	2.8838	5.7661	4.9931		4.9931	2.8238	2.8238	4.4966	4.0432	2.0252	4.0432	3.1196	3.1196	5.9572	5.1714	0.9939	5.1714
O12	4.3430	2.5063	2.5063	3.8351	3.8351	1.4588	5.7661	2.8838	2.8838	4.9931	4.9931		4.4966	2.8238	2.8238	4.0432	4.0432	2.0252	5.9572	3.1196	3.1196	5.1714	5.1714	0.9939
H13	1.0998	2.7182	2.7182	2.1619	2.1619	3.2944	2.0252	4.0432	4.0432	2.8238	2.8238	4.4966		2.4525	2.4525	3.0625	3.0625	3.9235	2.8516	4.5588	4.5588	2.6012	2.6012	4.4064
H14	2.7182	1.0998	2.7182	3.2944	2.1619	2.1619	4.0432	2.0252	4.0432	4.4966	2.8238	2.8238	2.4525		2.4525	3.9235	3.0625	3.0625	4.5588	2.8516	4.5588	4.4064	2.6012	2.6012
H15	2.7182	2.7182	1.0998	2.1619	3.2944	2.1619	4.0432	4.0432	2.0252	2.8238	4.4966	2.8238	2.4525	2.4525		3.0625	3.9235	3.0625	4.5588	4.5588	2.8516	2.6012	4.4064	2.6012
H16	2.1619	3.2944	2.1619	1.0998	2.7182	2.7182	2.8238	4.4966	2.8238	2.0252	4.0432	4.0432	3.0625	3.9235	3.0625		2.4525	2.4525	2.6012	4.4064	2.6012	2.8516	4.5588	4.5588
H17	2.1619	2.1619	3.2944	2.7182	1.0998	2.7182	2.8238	2.8238	4.4966	4.0432	2.0252	4.0432	3.0625	3.0625	3.9235	2.4525		2.4525	2.6012	2.6012	4.4064	4.5588	2.8516	4.5588
H18	3.2944	2.1619	2.1619	2.7182	2.7182	1.0998	4.4966	2.8238	2.8238	4.0432	4.0432	2.0252	3.9235	3.0625	3.0625	2.4525	2.4525		4.4064	2.6012	2.6012	4.5588	4.5588	2.8516
H19	1.9940	4.1198	4.1198	2.6916	2.6916	4.4990	0.9939	5.1714	5.1714	3.1196	3.1196	5.9572	2.8516	4.5588	4.5588	2.6012	2.6012	4.4064		5.1583	5.1583	3.6188	3.6188	6.3011
H20	4.1198	1.9940	4.1198	4.4990	2.6916	2.6916	5.1714	0.9939	5.1714	5.9572	3.1196	3.1196	4.5588	2.8516	4.5588	4.4064	2.6012	2.6012	5.1583		5.1583	6.3011	3.6188	3.6188
H21	4.1198	4.1198	1.9940	2.6916	4.4990	2.6916	5.1714	5.1714	0.9939	3.1196	5.9572	3.1196	4.5588	4.5588	2.8516	2.6012	4.4064	2.6012	5.1583	5.1583		3.6188	6.3011	3.6188
H22	2.6916	4.4990	2.6916	1.9940	4.1198	4.1198	3.1196	5.9572	3.1196	0.9939	5.1714	5.1714	2.6012	4.4064	2.6012	2.8516	4.5588	4.5588	3.6188	6.3011	3.6188		5.1583	5.1583
H23	2.6916	2.6916	4.4990	4.1198	1.9940	4.1198	3.1196	3.1196	5.9572	5.1714	0.9939	5.1714	2.6012	2.6012	4.4064	4.5588	2.8516	4.5588	3.6188	3.6188	6.3011	5.1583		5.1583
H24	4.4990	2.6916	2.6916	4.1198	4.1198	1.9940	5.9572	3.1196	3.1196	5.1714	5.1714	0.9939	4.4064	2.6012	2.6012	4.5588	4.5588	2.8516	6.3011	3.6188	3.6188	5.1583	5.1583

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.369	C1	C4	O10	113.139
C1	C4	H16	108.556	C1	C5	C2	109.369
C1	C5	O11	113.139	C1	C5	H17	108.556
C1	O7	H19	107.261	C2	C5	O11	113.139
C2	C5	H17	108.556	C2	C6	C3	109.369
C2	C6	O12	113.139	C2	C6	H18	108.556
C2	O8	H20	107.261	C3	C4	O10	113.139
C3	C4	H16	108.556	C3	C6	O12	113.139
C3	C6	H18	108.556	C3	O9	H21	107.261
C4	C1	C5	109.369	C4	C1	O7	113.139
C4	C1	H13	108.556	C4	C3	C6	109.369
C4	C3	O9	113.139	C4	C3	H15	108.556
C4	O10	H22	107.261	C5	C1	O7	113.139
C5	C1	H13	108.556	C5	C2	C6	109.369
C5	C2	O8	113.139	C5	C2	H14	108.556
C5	O11	H23	107.261	C6	C2	O8	113.139
C6	C2	H14	108.556	C6	C3	O9	113.139
C6	C3	H15	108.556	C6	O12	H24	107.261
O7	C1	H13	103.774	O8	C2	H14	103.774
O9	C3	H15	103.774	O10	C4	H16	103.774
O11	C5	H17	103.774	O12	C6	H18	103.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2=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: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)