CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-685.339794
Energy at 298.15K
HF Energy	-683.339287
Nuclear repulsion energy	827.426499

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 QCISD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3885	3657	0.00
2	A_1g	3062	2883	0.00
3	A_1g	1479	1393	0.00
4	A_1g	1376	1295	0.00
5	A_1g	1226	1155	0.00
6	A_1g	1039	978	0.00
7	A_1g	454	428	0.00
8	A_1g	125	117	0.00
9	A_1u	1391	1309	0.00
10	A_1u	1079	1016	0.00
11	A_1u	330	311	0.00
12	A_1u	23i	22i	0.00
13	A_2g	1208	1137	0.00
14	A_2g	654	616	0.00
15	A_2g	73	69	0.00
16	A_2u	3883	3656	79.35
17	A_2u	3090	2909	175.73
18	A_2u	1479	1392	28.96
19	A_2u	1317	1240	0.73
20	A_2u	1162	1094	31.41
21	A_2u	587	552	0.24
22	A_2u	237	223	27.41
23	E_g	3883	3656	0.00
23	E_g	3883	3656	0.00
24	E_g	3066	2887	0.00
24	E_g	3066	2887	0.00
25	E_g	1462	1376	0.00
25	E_g	1462	1376	0.00
26	E_g	1440	1355	0.00
26	E_g	1440	1355	0.00
27	E_g	1239	1167	0.00
27	E_g	1239	1166	0.00
28	E_g	1185	1116	0.00
28	E_g	1185	1116	0.00
29	E_g	1046	985	0.00
29	E_g	1046	985	0.00
30	E_g	419	395	0.00
30	E_g	419	395	0.00
31	E_g	387	365	0.00
31	E_g	387	365	0.00
32	E_g	300	283	0.00
32	E_g	300	283	0.00
33	E_g	82	77	0.00
33	E_g	81	77	0.00
34	E_u	3884	3656	22.03
34	E_u	3884	3656	22.03
35	E_u	3055	2876	0.76
35	E_u	3055	2876	0.76
36	E_u	1463	1378	124.85
36	E_u	1463	1378	124.93
37	E_u	1404	1322	65.27
37	E_u	1404	1322	65.27
38	E_u	1228	1156	134.37
38	E_u	1228	1156	134.31
39	E_u	1189	1119	27.79
39	E_u	1189	1119	27.78
40	E_u	1018	958	256.79
40	E_u	1018	958	256.70
41	E_u	645	608	5.86
41	E_u	645	608	5.84
42	E_u	318	299	88.82
42	E_u	318	299	88.69
43	E_u	171	161	290.68
43	E_u	171	161	290.64
44	E_u	74	70	15.32
44	E_u	74	70	15.56

Unscaled Zero Point Vibrational Energy (zpe) 43513.9 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 40964.0 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 QCISD/6-31G**

A	B	C
0.03271	0.03271	0.01711

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

Geometric Data calculated at QCISD/6-31G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	0.729	0.244
C2	0.000	-1.458	0.244
C3	1.263	0.729	0.244
C4	0.000	1.458	-0.244
C5	-1.263	-0.729	-0.244
C6	1.263	-0.729	-0.244
O7	-2.451	1.415	-0.091
O8	0.000	-2.830	-0.091
O9	2.451	1.415	-0.091
O10	0.000	2.830	0.091
O11	-2.451	-1.415	0.091
O12	2.451	-1.415	0.091
H13	-1.251	0.722	1.343
H14	0.000	-1.445	1.343
H15	1.251	0.722	1.343
H16	0.000	1.445	-1.343
H17	-1.251	-0.722	-1.343
H18	1.251	-0.722	-1.343
H19	-2.516	1.452	-1.052
H20	0.000	-2.905	-1.052
H21	2.516	1.452	-1.052
H22	0.000	2.905	1.052
H23	-2.516	-1.452	1.052
H24	2.516	-1.452	1.052

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		2.5252	2.5252	1.5375	1.5375	2.9565	1.4126	3.7913	3.7913	2.4562	2.4562	4.2909	1.0989	2.7436	2.7436	2.1506	2.1506	3.3083	1.9428	4.0595	4.0595	2.6423	2.6423	4.4370
C2	2.5252		2.5252	2.9565	1.5375	1.5375	3.7913	1.4126	3.7913	4.2909	2.4562	2.4562	2.7436	1.0989	2.7436	3.3083	2.1506	2.1506	4.0595	1.9428	4.0595	4.4370	2.6423	2.6423
C3	2.5252	2.5252		1.5375	2.9565	1.5375	3.7913	3.7913	1.4126	2.4562	4.2909	2.4562	2.7436	2.7436	1.0989	2.1506	3.3083	2.1506	4.0595	4.0595	1.9428	2.6423	4.4370	2.6423
C4	1.5375	2.9565	1.5375		2.5252	2.5252	2.4562	4.2909	2.4562	1.4126	3.7913	3.7913	2.1506	3.3083	2.1506	1.0989	2.7436	2.7436	2.6423	4.4370	2.6423	1.9428	4.0595	4.0595
C5	1.5375	1.5375	2.9565	2.5252		2.5252	2.4562	2.4562	4.2909	3.7913	1.4126	3.7913	2.1506	2.1506	3.3083	2.7436	1.0989	2.7436	2.6423	2.6423	4.4370	4.0595	1.9428	4.0595
C6	2.9565	1.5375	1.5375	2.5252	2.5252		4.2909	2.4562	2.4562	3.7913	3.7913	1.4126	3.3083	2.1506	2.1506	2.7436	2.7436	1.0989	4.4370	2.6423	2.6423	4.0595	4.0595	1.9428
O7	1.4126	3.7913	3.7913	2.4562	2.4562	4.2909		4.9020	4.9020	2.8361	2.8361	5.6633	1.9938	4.0303	4.0303	2.7523	2.7523	4.4546	0.9642	5.0589	5.0589	3.0878	3.0878	5.8479
O8	3.7913	1.4126	3.7913	4.2909	2.4562	2.4562	4.9020		4.9020	5.6633	2.8361	2.8361	4.0303	1.9938	4.0303	4.4546	2.7523	2.7523	5.0589	0.9642	5.0589	5.8479	3.0878	3.0878
O9	3.7913	3.7913	1.4126	2.4562	4.2909	2.4562	4.9020	4.9020		2.8361	5.6633	2.8361	4.0303	4.0303	1.9938	2.7523	4.4546	2.7523	5.0589	5.0589	0.9642	3.0878	5.8479	3.0878
O10	2.4562	4.2909	2.4562	1.4126	3.7913	3.7913	2.8361	5.6633	2.8361		4.9020	4.9020	2.7523	4.4546	2.7523	1.9938	4.0303	4.0303	3.0878	5.8479	3.0878	0.9642	5.0589	5.0589
O11	2.4562	2.4562	4.2909	3.7913	1.4126	3.7913	2.8361	2.8361	5.6633	4.9020		4.9020	2.7523	2.7523	4.4546	4.0303	1.9938	4.0303	3.0878	3.0878	5.8479	5.0589	0.9642	5.0589
O12	4.2909	2.4562	2.4562	3.7913	3.7913	1.4126	5.6633	2.8361	2.8361	4.9020	4.9020		4.4546	2.7523	2.7523	4.0303	4.0303	1.9938	5.8479	3.0878	3.0878	5.0589	5.0589	0.9642
H13	1.0989	2.7436	2.7436	2.1506	2.1506	3.3083	1.9938	4.0303	4.0303	2.7523	2.7523	4.4546		2.5027	2.5027	3.0497	3.0497	3.9451	2.8051	4.5233	4.5233	2.5323	2.5323	4.3594
H14	2.7436	1.0989	2.7436	3.3083	2.1506	2.1506	4.0303	1.9938	4.0303	4.4546	2.7523	2.7523	2.5027		2.5027	3.9451	3.0497	3.0497	4.5233	2.8051	4.5233	4.3594	2.5323	2.5323
H15	2.7436	2.7436	1.0989	2.1506	3.3083	2.1506	4.0303	4.0303	1.9938	2.7523	4.4546	2.7523	2.5027	2.5027		3.0497	3.9451	3.0497	4.5233	4.5233	2.8051	2.5323	4.3594	2.5323
H16	2.1506	3.3083	2.1506	1.0989	2.7436	2.7436	2.7523	4.4546	2.7523	1.9938	4.0303	4.0303	3.0497	3.9451	3.0497		2.5027	2.5027	2.5323	4.3594	2.5323	2.8051	4.5233	4.5233
H17	2.1506	2.1506	3.3083	2.7436	1.0989	2.7436	2.7523	2.7523	4.4546	4.0303	1.9938	4.0303	3.0497	3.0497	3.9451	2.5027		2.5027	2.5323	2.5323	4.3594	4.5233	2.8051	4.5233
H18	3.3083	2.1506	2.1506	2.7436	2.7436	1.0989	4.4546	2.7523	2.7523	4.0303	4.0303	1.9938	3.9451	3.0497	3.0497	2.5027	2.5027		4.3594	2.5323	2.5323	4.5233	4.5233	2.8051
H19	1.9428	4.0595	4.0595	2.6423	2.6423	4.4370	0.9642	5.0589	5.0589	3.0878	3.0878	5.8479	2.8051	4.5233	4.5233	2.5323	2.5323	4.3594		5.0312	5.0312	3.5873	3.5873	6.1791
H20	4.0595	1.9428	4.0595	4.4370	2.6423	2.6423	5.0589	0.9642	5.0589	5.8479	3.0878	3.0878	4.5233	2.8051	4.5233	4.3594	2.5323	2.5323	5.0312		5.0312	6.1791	3.5873	3.5873
H21	4.0595	4.0595	1.9428	2.6423	4.4370	2.6423	5.0589	5.0589	0.9642	3.0878	5.8479	3.0878	4.5233	4.5233	2.8051	2.5323	4.3594	2.5323	5.0312	5.0312		3.5873	6.1791	3.5873
H22	2.6423	4.4370	2.6423	1.9428	4.0595	4.0595	3.0878	5.8479	3.0878	0.9642	5.0589	5.0589	2.5323	4.3594	2.5323	2.8051	4.5233	4.5233	3.5873	6.1791	3.5873		5.0312	5.0312
H23	2.6423	2.6423	4.4370	4.0595	1.9428	4.0595	3.0878	3.0878	5.8479	5.0589	0.9642	5.0589	2.5323	2.5323	4.3594	4.5233	2.8051	4.5233	3.5873	3.5873	6.1791	5.0312		5.0312
H24	4.4370	2.6423	2.6423	4.0595	4.0595	1.9428	5.8479	3.0878	3.0878	5.0589	5.0589	0.9642	4.3594	2.5323	2.5323	4.5233	4.5233	2.8051	6.1791	3.5873	3.5873	5.0312	5.0312

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.414	C1	C4	O10	112.658
C1	C4	H16	108.171	C1	C5	C2	110.414
C1	C5	O11	112.658	C1	C5	H17	108.171
C1	O7	H19	108.165	C2	C5	O11	112.658
C2	C5	H17	108.171	C2	C6	C3	110.414
C2	C6	O12	112.658	C2	C6	H18	108.171
C2	O8	H20	108.164	C3	C4	O10	112.658
C3	C4	H16	108.171	C3	C6	O12	112.658
C3	C6	H18	108.171	C3	O9	H21	108.165
C4	C1	C5	110.414	C4	C1	O7	112.658
C4	C1	H13	108.171	C4	C3	C6	110.414
C4	C3	O9	112.658	C4	C3	H15	108.171
C4	O10	H22	108.164	C5	C1	O7	112.658
C5	C1	H13	108.171	C5	C2	C6	110.414
C5	C2	O8	112.658	C5	C2	H14	108.171
C5	O11	H23	108.165	C6	C2	O8	112.658
C6	C2	H14	108.171	C6	C3	O9	112.658
C6	C3	H15	108.171	C6	O12	H24	108.165
O7	C1	H13	104.407	O8	C2	H14	104.407
O9	C3	H15	104.407	O10	C4	H16	104.407
O11	C5	H17	104.407	O12	C6	H18	104.407

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: QCISD/6-31G**

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: QCISD/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)