CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-686.979513
Energy at 298.15K
HF Energy	-686.135059
Nuclear repulsion energy	829.284718

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3826	3656	0.00
2	A_1g	3012	2879	0.00
3	A_1g	1441	1377	0.00
4	A_1g	1346	1287	0.00
5	A_1g	1183	1131	0.00
6	A_1g	1015	971	0.00
7	A_1g	446	426	0.00
8	A_1g	117	112	0.00
9	A_1u	1342	1282	0.00
10	A_1u	1038	992	0.00
11	A_1u	319	304	0.00
12	A_1u	119i	113i	0.00
13	A_2g	1190	1137	0.00
14	A_2g	644	615	0.00
15	A_2g	83i	80i	0.00
16	A_2u	3824	3655	105.68
17	A_2u	3045	2910	159.01
18	A_2u	1446	1382	16.82
19	A_2u	1276	1220	0.10
20	A_2u	1130	1080	27.86
21	A_2u	576	551	0.11
22	A_2u	234	223	22.40
23	E_g	3824	3655	0.00
23	E_g	3824	3655	0.00
24	E_g	3020	2887	0.00
24	E_g	3020	2886	0.00
25	E_g	1429	1366	0.00
25	E_g	1429	1366	0.00
26	E_g	1393	1331	0.00
26	E_g	1392	1331	0.00
27	E_g	1210	1156	0.00
27	E_g	1210	1156	0.00
28	E_g	1149	1098	0.00
28	E_g	1149	1098	0.00
29	E_g	1017	972	0.00
29	E_g	1017	972	0.00
30	E_g	409	390	0.00
30	E_g	409	390	0.00
31	E_g	381	364	0.00
31	E_g	381	364	0.00
32	E_g	287	275	0.00
32	E_g	287	274	0.00
33	E_g	58i	56i	0.00
33	E_g	59i	57i	0.00
34	E_u	3824	3655	34.52
34	E_u	3824	3655	34.36
35	E_u	3006	2873	2.59
35	E_u	3006	2873	2.60
36	E_u	1427	1364	105.60
36	E_u	1427	1364	105.64
37	E_u	1373	1313	43.99
37	E_u	1373	1313	44.02
38	E_u	1206	1152	137.20
38	E_u	1206	1152	137.13
39	E_u	1148	1098	51.08
39	E_u	1148	1098	51.06
40	E_u	994	950	261.61
40	E_u	994	950	261.54
41	E_u	631	603	4.37
41	E_u	631	603	4.38
42	E_u	310	297	53.62
42	E_u	310	297	53.42
43	E_u	123	118	267.68
43	E_u	123	117	267.44
44	E_u	65	62	27.35
44	E_u	65	62	26.83

Unscaled Zero Point Vibrational Energy (zpe) 42288.2 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 40419.1 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/cc-pVTZ

A	B	C
0.03286	0.03286	0.01719

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.727	0.242
C2	0.000	-1.455	0.242
C3	1.260	0.727	0.242
C4	0.000	1.455	-0.242
C5	-1.260	-0.727	-0.242
C6	1.260	-0.727	-0.242
O7	-2.445	1.412	-0.097
O8	0.000	-2.823	-0.097
O9	2.445	1.412	-0.097
O10	0.000	2.823	0.097
O11	-2.445	-1.412	0.097
O12	2.445	-1.412	0.097
H13	-1.254	0.724	1.337
H14	0.000	-1.448	1.337
H15	1.254	0.724	1.337
H16	0.000	1.448	-1.337
H17	-1.254	-0.724	-1.337
H18	1.254	-0.724	-1.337
H19	-2.518	1.454	-1.055
H20	0.000	-2.908	-1.055
H21	2.518	1.454	-1.055
H22	0.000	2.908	1.055
H23	-2.518	-1.454	1.055
H24	2.518	-1.454	1.055

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		2.5193	2.5193	1.5327	1.5327	2.9489	1.4097	3.7823	3.7823	2.4495	2.4495	4.2800	1.0950	2.7415	2.7415	2.1438	2.1438	3.3034	1.9473	4.0594	4.0594	2.6461	2.6461	4.4372
C2	2.5193		2.5193	2.9489	1.5327	1.5327	3.7823	1.4097	3.7823	4.2800	2.4495	2.4495	2.7415	1.0950	2.7415	3.3034	2.1438	2.1438	4.0594	1.9473	4.0594	4.4372	2.6461	2.6461
C3	2.5193	2.5193		1.5327	2.9489	1.5327	3.7823	3.7823	1.4097	2.4495	4.2800	2.4495	2.7415	2.7415	1.0950	2.1438	3.3034	2.1438	4.0594	4.0594	1.9473	2.6461	4.4372	2.6461
C4	1.5327	2.9489	1.5327		2.5193	2.5193	2.4495	4.2800	2.4495	1.4097	3.7823	3.7823	2.1438	3.3034	2.1438	1.0950	2.7415	2.7415	2.6461	4.4372	2.6461	1.9473	4.0594	4.0594
C5	1.5327	1.5327	2.9489	2.5193		2.5193	2.4495	2.4495	4.2800	3.7823	1.4097	3.7823	2.1438	2.1438	3.3034	2.7415	1.0950	2.7415	2.6461	2.6461	4.4372	4.0594	1.9473	4.0594
C6	2.9489	1.5327	1.5327	2.5193	2.5193		4.2800	2.4495	2.4495	3.7823	3.7823	1.4097	3.3034	2.1438	2.1438	2.7415	2.7415	1.0950	4.4372	2.6461	2.6461	4.0594	4.0594	1.9473
O7	1.4097	3.7823	3.7823	2.4495	2.4495	4.2800		4.8896	4.8896	2.8296	2.8296	5.6493	1.9864	4.0256	4.0256	2.7415	2.7415	4.4470	0.9618	5.0547	5.0547	3.0888	3.0888	5.8451
O8	3.7823	1.4097	3.7823	4.2800	2.4495	2.4495	4.8896		4.8896	5.6493	2.8296	2.8296	4.0256	1.9864	4.0256	4.4470	2.7415	2.7415	5.0547	0.9618	5.0547	5.8451	3.0888	3.0888
O9	3.7823	3.7823	1.4097	2.4495	4.2800	2.4495	4.8896	4.8896		2.8296	5.6493	2.8296	4.0256	4.0256	1.9864	2.7415	4.4470	2.7415	5.0547	5.0547	0.9618	3.0888	5.8451	3.0888
O10	2.4495	4.2800	2.4495	1.4097	3.7823	3.7823	2.8296	5.6493	2.8296		4.8896	4.8896	2.7415	4.4470	2.7415	1.9864	4.0256	4.0256	3.0888	5.8451	3.0888	0.9618	5.0547	5.0547
O11	2.4495	2.4495	4.2800	3.7823	1.4097	3.7823	2.8296	2.8296	5.6493	4.8896		4.8896	2.7415	2.7415	4.4470	4.0256	1.9864	4.0256	3.0888	3.0888	5.8451	5.0547	0.9618	5.0547
O12	4.2800	2.4495	2.4495	3.7823	3.7823	1.4097	5.6493	2.8296	2.8296	4.8896	4.8896		4.4470	2.7415	2.7415	4.0256	4.0256	1.9864	5.8451	3.0888	3.0888	5.0547	5.0547	0.9618
H13	1.0950	2.7415	2.7415	2.1438	2.1438	3.3034	1.9864	4.0256	4.0256	2.7415	2.7415	4.4470		2.5073	2.5073	3.0399	3.0399	3.9405	2.8017	4.5251	4.5251	2.5338	2.5338	4.3643
H14	2.7415	1.0950	2.7415	3.3034	2.1438	2.1438	4.0256	1.9864	4.0256	4.4470	2.7415	2.7415	2.5073		2.5073	3.9405	3.0399	3.0399	4.5251	2.8017	4.5251	4.3643	2.5338	2.5338
H15	2.7415	2.7415	1.0950	2.1438	3.3034	2.1438	4.0256	4.0256	1.9864	2.7415	4.4470	2.7415	2.5073	2.5073		3.0399	3.9405	3.0399	4.5251	4.5251	2.8017	2.5338	4.3643	2.5338
H16	2.1438	3.3034	2.1438	1.0950	2.7415	2.7415	2.7415	4.4470	2.7415	1.9864	4.0256	4.0256	3.0399	3.9405	3.0399		2.5073	2.5073	2.5338	4.3643	2.5338	2.8017	4.5251	4.5251
H17	2.1438	2.1438	3.3034	2.7415	1.0950	2.7415	2.7415	2.7415	4.4470	4.0256	1.9864	4.0256	3.0399	3.0399	3.9405	2.5073		2.5073	2.5338	2.5338	4.3643	4.5251	2.8017	4.5251
H18	3.3034	2.1438	2.1438	2.7415	2.7415	1.0950	4.4470	2.7415	2.7415	4.0256	4.0256	1.9864	3.9405	3.0399	3.0399	2.5073	2.5073		4.3643	2.5338	2.5338	4.5251	4.5251	2.8017
H19	1.9473	4.0594	4.0594	2.6461	2.6461	4.4372	0.9618	5.0547	5.0547	3.0888	3.0888	5.8451	2.8017	4.5251	4.5251	2.5338	2.5338	4.3643		5.0361	5.0361	3.5921	3.5921	6.1859
H20	4.0594	1.9473	4.0594	4.4372	2.6461	2.6461	5.0547	0.9618	5.0547	5.8451	3.0888	3.0888	4.5251	2.8017	4.5251	4.3643	2.5338	2.5338	5.0361		5.0361	6.1859	3.5921	3.5921
H21	4.0594	4.0594	1.9473	2.6461	4.4372	2.6461	5.0547	5.0547	0.9618	3.0888	5.8451	3.0888	4.5251	4.5251	2.8017	2.5338	4.3643	2.5338	5.0361	5.0361		3.5921	6.1859	3.5921
H22	2.6461	4.4372	2.6461	1.9473	4.0594	4.0594	3.0888	5.8451	3.0888	0.9618	5.0547	5.0547	2.5338	4.3643	2.5338	2.8017	4.5251	4.5251	3.5921	6.1859	3.5921		5.0361	5.0361
H23	2.6461	2.6461	4.4372	4.0594	1.9473	4.0594	3.0888	3.0888	5.8451	5.0547	0.9618	5.0547	2.5338	2.5338	4.3643	4.5251	2.8017	4.5251	3.5921	3.5921	6.1859	5.0361		5.0361
H24	4.4372	2.6461	2.6461	4.0594	4.0594	1.9473	5.8451	3.0888	3.0888	5.0547	5.0547	0.9618	4.3643	2.5338	2.5338	4.5251	4.5251	2.8017	6.1859	3.5921	3.5921	5.0361	5.0361

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.544	C1	C4	O10	112.645
C1	C4	H16	108.196	C1	C5	C2	110.544
C1	C5	O11	112.645	C1	C5	H17	108.196
C1	O7	H19	108.926	C2	C5	O11	112.645
C2	C5	H17	108.196	C2	C6	C3	110.544
C2	C6	O12	112.645	C2	C6	H18	108.196
C2	O8	H20	108.926	C3	C4	O10	112.645
C3	C4	H16	108.196	C3	C6	O12	112.645
C3	C6	H18	108.196	C3	O9	H21	108.926
C4	C1	C5	110.544	C4	C1	O7	112.645
C4	C1	H13	108.196	C4	C3	C6	110.544
C4	C3	O9	112.645	C4	C3	H15	108.196
C4	O10	H22	108.926	C5	C1	O7	112.645
C5	C1	H13	108.196	C5	C2	C6	110.544
C5	C2	O8	112.645	C5	C2	H14	108.196
C5	O11	H23	108.926	C6	C2	O8	112.645
C6	C2	H14	108.196	C6	C3	O9	112.645
C6	C3	H15	108.196	C6	O12	H24	108.926
O7	C1	H13	104.241	O8	C2	H14	104.241
O9	C3	H15	104.241	O10	C4	H16	104.241
O11	C5	H17	104.241	O12	C6	H18	104.241

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)