CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-680.807990
Energy at 298.15K
HF Energy	-679.498503
Nuclear repulsion energy	814.875330

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3504	3351	0.00
2	A_1g	3016	2885	0.00
3	A_1g	1449	1386	0.00
4	A_1g	1391	1331	0.00
5	A_1g	1158	1108	0.00
6	A_1g	1011	967	0.00
7	A_1g	434	415	0.00
8	A_1u	1380	1320	0.00
9	A_1u	1028	983	0.00
10	A_1u	312	299	0.00
11	A_1u	128	122	0.00
12	A_2g	1229	1175	0.00
13	A_2g	623	596	0.00
14	A_2g	123	118	0.00
15	A_2g	76i	73i	0.00
16	A_2u	3504	3351	0.06
17	A_2u	3049	2917	114.72
18	A_2u	1461	1398	53.85
19	A_2u	1334	1276	0.63
20	A_2u	1106	1057	24.89
21	A_2u	566	542	0.09
22	A_2u	218	209	29.43
23	E_g	3504	3351	0.00
23	E_g	3504	3351	0.00
24	E_g	3024	2893	0.00
24	E_g	3024	2893	0.00
25	E_g	1451	1388	0.00
25	E_g	1451	1388	0.00
26	E_g	1418	1356	0.00
26	E_g	1418	1356	0.00
27	E_g	1262	1207	0.00
27	E_g	1262	1207	0.00
28	E_g	1120	1072	0.00
28	E_g	1120	1072	0.00
29	E_g	976	933	0.00
29	E_g	976	933	0.00
30	E_g	396	379	0.00
30	E_g	396	379	0.00
31	E_g	376	359	0.00
31	E_g	376	359	0.00
32	E_g	294	281	0.00
32	E_g	294	281	0.00
33	E_g	113	108	0.00
33	E_g	113	108	0.00
34	E_u	3503	3351	7.75
34	E_u	3503	3351	7.75
35	E_u	3010	2879	0.06
35	E_u	3010	2879	0.06
36	E_u	1432	1370	91.40
36	E_u	1432	1370	91.47
37	E_u	1419	1357	45.12
37	E_u	1419	1357	45.15
38	E_u	1232	1178	70.99
38	E_u	1232	1178	70.92
39	E_u	1131	1082	51.42
39	E_u	1131	1082	51.43
40	E_u	952	911	208.58
40	E_u	952	911	208.47
41	E_u	621	594	5.59
41	E_u	621	594	5.56
42	E_u	284	272	98.05
42	E_u	284	272	97.87
43	E_u	183	176	344.28
43	E_u	183	176	344.30
44	E_u	76	73	12.80
44	E_u	76	73	12.99

Unscaled Zero Point Vibrational Energy (zpe) 41750.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 39934.5 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 CCD/3-21G*

A	B	C
0.03178	0.03178	0.01660

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

Geometric Data calculated at CCD/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	0.729	0.258
C2	0.000	-1.458	0.258
C3	1.263	0.729	0.258
C4	0.000	1.458	-0.258
C5	-1.263	-0.729	-0.258
C6	1.263	-0.729	-0.258
O7	-2.495	1.440	-0.045
O8	0.000	-2.881	-0.045
O9	2.495	1.440	-0.045
O10	0.000	2.881	0.045
O11	-2.495	-1.440	0.045
O12	2.495	-1.440	0.045
H13	-1.232	0.711	1.361
H14	0.000	-1.422	1.361
H15	1.232	0.711	1.361
H16	0.000	1.422	-1.361
H17	-1.232	-0.711	-1.361
H18	1.232	-0.711	-1.361
H19	-2.581	1.490	-1.033
H20	0.000	-2.981	-1.033
H21	2.581	1.490	-1.033
H22	0.000	2.981	1.033
H23	-2.581	-1.490	1.033
H24	2.581	-1.490	1.033

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		2.5253	2.5253	1.5467	1.5467	2.9613	1.4549	3.8363	3.8363	2.5040	2.5040	4.3440	1.1031	2.7270	2.7270	2.1668	2.1668	3.3038	1.9965	4.1260	4.1260	2.6955	2.6955	4.5059
C2	2.5253		2.5253	2.9613	1.5467	1.5467	3.8363	1.4549	3.8363	4.3440	2.5040	2.5040	2.7270	1.1031	2.7270	3.3038	2.1668	2.1668	4.1260	1.9965	4.1260	4.5059	2.6955	2.6955
C3	2.5253	2.5253		1.5467	2.9613	1.5467	3.8363	3.8363	1.4549	2.5040	4.3440	2.5040	2.7270	2.7270	1.1031	2.1668	3.3038	2.1668	4.1260	4.1260	1.9965	2.6955	4.5059	2.6955
C4	1.5467	2.9613	1.5467		2.5253	2.5253	2.5040	4.3440	2.5040	1.4549	3.8363	3.8363	2.1668	3.3038	2.1668	1.1031	2.7270	2.7270	2.6955	4.5059	2.6955	1.9965	4.1260	4.1260
C5	1.5467	1.5467	2.9613	2.5253		2.5253	2.5040	2.5040	4.3440	3.8363	1.4549	3.8363	2.1668	2.1668	3.3038	2.7270	1.1031	2.7270	2.6955	2.6955	4.5059	4.1260	1.9965	4.1260
C6	2.9613	1.5467	1.5467	2.5253	2.5253		4.3440	2.5040	2.5040	3.8363	3.8363	1.4549	3.3038	2.1668	2.1668	2.7270	2.7270	1.1031	4.5059	2.6955	2.6955	4.1260	4.1260	1.9965
O7	1.4549	3.8363	3.8363	2.5040	2.5040	4.3440		4.9897	4.9897	2.8823	2.8823	5.7624	2.0261	4.0491	4.0491	2.8203	2.8203	4.4994	0.9926	5.1717	5.1717	3.1242	3.1242	5.9600
O8	3.8363	1.4549	3.8363	4.3440	2.5040	2.5040	4.9897		4.9897	5.7624	2.8823	2.8823	4.0491	2.0261	4.0491	4.4994	2.8203	2.8203	5.1717	0.9926	5.1717	5.9600	3.1242	3.1242
O9	3.8363	3.8363	1.4549	2.5040	4.3440	2.5040	4.9897	4.9897		2.8823	5.7624	2.8823	4.0491	4.0491	2.0261	2.8203	4.4994	2.8203	5.1717	5.1717	0.9926	3.1242	5.9600	3.1242
O10	2.5040	4.3440	2.5040	1.4549	3.8363	3.8363	2.8823	5.7624	2.8823		4.9897	4.9897	2.8203	4.4994	2.8203	2.0261	4.0491	4.0491	3.1242	5.9600	3.1242	0.9926	5.1717	5.1717
O11	2.5040	2.5040	4.3440	3.8363	1.4549	3.8363	2.8823	2.8823	5.7624	4.9897		4.9897	2.8203	2.8203	4.4994	4.0491	2.0261	4.0491	3.1242	3.1242	5.9600	5.1717	0.9926	5.1717
O12	4.3440	2.5040	2.5040	3.8363	3.8363	1.4549	5.7624	2.8823	2.8823	4.9897	4.9897		4.4994	2.8203	2.8203	4.0491	4.0491	2.0261	5.9600	3.1242	3.1242	5.1717	5.1717	0.9926
H13	1.1031	2.7270	2.7270	2.1668	2.1668	3.3038	2.0261	4.0491	4.0491	2.8203	2.8203	4.4994		2.4631	2.4631	3.0704	3.0704	3.9363	2.8564	4.5690	4.5690	2.6030	2.6030	4.4150
H14	2.7270	1.1031	2.7270	3.3038	2.1668	2.1668	4.0491	2.0261	4.0491	4.4994	2.8203	2.8203	2.4631		2.4631	3.9363	3.0704	3.0704	4.5690	2.8564	4.5690	4.4150	2.6030	2.6030
H15	2.7270	2.7270	1.1031	2.1668	3.3038	2.1668	4.0491	4.0491	2.0261	2.8203	4.4994	2.8203	2.4631	2.4631		3.0704	3.9363	3.0704	4.5690	4.5690	2.8564	2.6030	4.4150	2.6030
H16	2.1668	3.3038	2.1668	1.1031	2.7270	2.7270	2.8203	4.4994	2.8203	2.0261	4.0491	4.0491	3.0704	3.9363	3.0704		2.4631	2.4631	2.6030	4.4150	2.6030	2.8564	4.5690	4.5690
H17	2.1668	2.1668	3.3038	2.7270	1.1031	2.7270	2.8203	2.8203	4.4994	4.0491	2.0261	4.0491	3.0704	3.0704	3.9363	2.4631		2.4631	2.6030	2.6030	4.4150	4.5690	2.8564	4.5690
H18	3.3038	2.1668	2.1668	2.7270	2.7270	1.1031	4.4994	2.8203	2.8203	4.0491	4.0491	2.0261	3.9363	3.0704	3.0704	2.4631	2.4631		4.4150	2.6030	2.6030	4.5690	4.5690	2.8564
H19	1.9965	4.1260	4.1260	2.6955	2.6955	4.5059	0.9926	5.1717	5.1717	3.1242	3.1242	5.9600	2.8564	4.5690	4.5690	2.6030	2.6030	4.4150		5.1629	5.1629	3.6268	3.6268	6.3095
H20	4.1260	1.9965	4.1260	4.5059	2.6955	2.6955	5.1717	0.9926	5.1717	5.9600	3.1242	3.1242	4.5690	2.8564	4.5690	4.4150	2.6030	2.6030	5.1629		5.1629	6.3095	3.6268	3.6268
H21	4.1260	4.1260	1.9965	2.6955	4.5059	2.6955	5.1717	5.1717	0.9926	3.1242	5.9600	3.1242	4.5690	4.5690	2.8564	2.6030	4.4150	2.6030	5.1629	5.1629		3.6268	6.3095	3.6268
H22	2.6955	4.5059	2.6955	1.9965	4.1260	4.1260	3.1242	5.9600	3.1242	0.9926	5.1717	5.1717	2.6030	4.4150	2.6030	2.8564	4.5690	4.5690	3.6268	6.3095	3.6268		5.1629	5.1629
H23	2.6955	2.6955	4.5059	4.1260	1.9965	4.1260	3.1242	3.1242	5.9600	5.1717	0.9926	5.1717	2.6030	2.6030	4.4150	4.5690	2.8564	4.5690	3.6268	3.6268	6.3095	5.1629		5.1629
H24	4.5059	2.6955	2.6955	4.1260	4.1260	1.9965	5.9600	3.1242	3.1242	5.1717	5.1717	0.9926	4.4150	2.6030	2.6030	4.5690	4.5690	2.8564	6.3095	3.6268	3.6268	5.1629	5.1629

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.444	C1	C4	O10	113.035
C1	C4	H16	108.558	C1	C5	C2	109.444
C1	C5	O11	113.035	C1	C5	H17	108.558
C1	O7	H19	107.826	C2	C5	O11	113.035
C2	C5	H17	108.558	C2	C6	C3	109.444
C2	C6	O12	113.035	C2	C6	H18	108.558
C2	O8	H20	107.826	C3	C4	O10	113.035
C3	C4	H16	108.558	C3	C6	O12	113.035
C3	C6	H18	108.558	C3	O9	H21	107.826
C4	C1	C5	109.444	C4	C1	O7	113.035
C4	C1	H13	108.558	C4	C3	C6	109.444
C4	C3	O9	113.035	C4	C3	H15	108.558
C4	O10	H22	107.826	C5	C1	O7	113.035
C5	C1	H13	108.558	C5	C2	C6	109.444
C5	C2	O8	113.035	C5	C2	H14	108.558
C5	O11	H23	107.826	C6	C2	O8	113.035
C6	C2	H14	108.558	C6	C3	O9	113.035
C6	C3	H15	108.558	C6	O12	H24	107.826
O7	C1	H13	103.911	O8	C2	H14	103.911
O9	C3	H15	103.911	O10	C4	H16	103.911
O11	C5	H17	103.911	O12	C6	H18	103.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: CCD/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: CCD/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)