CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-686.977666
Energy at 298.15K	-686.992855
HF Energy	-686.977666
Nuclear repulsion energy	816.594701

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3597	3602	0.00
2	A_1g	2899	2903	0.00
3	A_1g	1395	1397	0.00
4	A_1g	1305	1307	0.00
5	A_1g	1112	1114	0.00
6	A_1g	971	972	0.00
7	A_1g	423	424	0.00
8	A_1g	116	116	0.00
9	A_1u	1263	1265	0.00
10	A_1u	953	955	0.00
11	A_1u	306	307	0.00
12	A_1u	116	117	0.00
13	A_2g	1122	1124	0.00
14	A_2g	614	615	0.00
15	A_2g	157	158	0.00
16	A_2u	3595	3601	39.24
17	A_2u	2927	2932	201.07
18	A_2u	1402	1404	25.45
19	A_2u	1236	1238	1.58
20	A_2u	1075	1077	23.30
21	A_2u	550	550	0.28
22	A_2u	229	230	17.19
23	E_g	3595	3601	0.00
23	E_g	3595	3601	0.00
24	E_g	2901	2906	0.00
24	E_g	2901	2906	0.00
25	E_g	1383	1385	0.00
25	E_g	1383	1385	0.00
26	E_g	1317	1319	0.00
26	E_g	1317	1319	0.00
27	E_g	1172	1174	0.00
27	E_g	1172	1174	0.00
28	E_g	1075	1077	0.00
28	E_g	1075	1077	0.00
29	E_g	954	956	0.00
29	E_g	954	956	0.00
30	E_g	403	404	0.00
30	E_g	403	404	0.00
31	E_g	360	361	0.00
31	E_g	360	361	0.00
32	E_g	285	285	0.00
32	E_g	285	285	0.00
33	E_g	130	130	0.00
33	E_g	129	130	0.00
34	E_u	3596	3601	13.18
34	E_u	3596	3601	13.18
35	E_u	2889	2894	0.43
35	E_u	2889	2894	0.43
36	E_u	1376	1378	138.18
36	E_u	1376	1378	138.20
37	E_u	1316	1318	34.10
37	E_u	1316	1318	34.09
38	E_u	1154	1156	72.72
38	E_u	1154	1156	72.70
39	E_u	1077	1079	105.91
39	E_u	1077	1079	105.94
40	E_u	940	942	221.24
40	E_u	940	942	221.18
41	E_u	613	614	9.55
41	E_u	613	614	9.55
42	E_u	302	302	104.82
42	E_u	302	302	104.82
43	E_u	199	199	200.21
43	E_u	199	199	200.25
44	E_u	68	69	4.58
44	E_u	68	68	4.59

Unscaled Zero Point Vibrational Energy (zpe) 40784.9 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 40850.1 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 BLYP/cc-pVDZ

A	B	C
0.03185	0.03185	0.01664

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.280	0.739	0.245
C2	0.000	-1.478	0.245
C3	1.280	0.739	0.245
C4	0.000	1.478	-0.245
C5	-1.280	-0.739	-0.245
C6	1.280	-0.739	-0.245
O7	-2.485	1.435	-0.078
O8	0.000	-2.870	-0.078
O9	2.485	1.435	-0.078
O10	0.000	2.870	0.078
O11	-2.485	-1.435	0.078
O12	2.485	-1.435	0.078
H13	-1.270	0.733	1.361
H14	0.000	-1.467	1.361
H15	1.270	0.733	1.361
H16	0.000	1.467	-1.361
H17	-1.270	-0.733	-1.361
H18	1.270	-0.733	-1.361
H19	-2.548	1.471	-1.056
H20	0.000	-2.942	-1.056
H21	2.548	1.471	-1.056
H22	0.000	2.942	1.056
H23	-2.548	-1.471	1.056
H24	2.548	-1.471	1.056

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		2.5604	2.5604	1.5574	1.5574	2.9968	1.4284	3.8426	3.8426	2.4911	2.4911	4.3510	1.1159	2.7840	2.7840	2.1789	2.1789	3.3546	1.9583	4.1086	4.1086	2.6736	2.6736	4.4937
C2	2.5604		2.5604	2.9968	1.5574	1.5574	3.8426	1.4284	3.8426	4.3510	2.4911	2.4911	2.7840	1.1159	2.7840	3.3546	2.1789	2.1789	4.1086	1.9583	4.1086	4.4937	2.6736	2.6736
C3	2.5604	2.5604		1.5574	2.9968	1.5574	3.8426	3.8426	1.4284	2.4911	4.3510	2.4911	2.7840	2.7840	1.1159	2.1789	3.3546	2.1789	4.1086	4.1086	1.9583	2.6736	4.4937	2.6736
C4	1.5574	2.9968	1.5574		2.5604	2.5604	2.4911	4.3510	2.4911	1.4284	3.8426	3.8426	2.1789	3.3546	2.1789	1.1159	2.7840	2.7840	2.6736	4.4937	2.6736	1.9583	4.1086	4.1086
C5	1.5574	1.5574	2.9968	2.5604		2.5604	2.4911	2.4911	4.3510	3.8426	1.4284	3.8426	2.1789	2.1789	3.3546	2.7840	1.1159	2.7840	2.6736	2.6736	4.4937	4.1086	1.9583	4.1086
C6	2.9968	1.5574	1.5574	2.5604	2.5604		4.3510	2.4911	2.4911	3.8426	3.8426	1.4284	3.3546	2.1789	2.1789	2.7840	2.7840	1.1159	4.4937	2.6736	2.6736	4.1086	4.1086	1.9583
O7	1.4284	3.8426	3.8426	2.4911	2.4911	4.3510		4.9702	4.9702	2.8738	2.8738	5.7412	2.0095	4.0825	4.0825	2.7968	2.7968	4.5222	0.9807	5.1270	5.1270	3.1198	3.1198	5.9209
O8	3.8426	1.4284	3.8426	4.3510	2.4911	2.4911	4.9702		4.9702	5.7412	2.8738	2.8738	4.0825	2.0095	4.0825	4.5222	2.7968	2.7968	5.1270	0.9807	5.1270	5.9209	3.1198	3.1198
O9	3.8426	3.8426	1.4284	2.4911	4.3510	2.4911	4.9702	4.9702		2.8738	5.7412	2.8738	4.0825	4.0825	2.0095	2.7968	4.5222	2.7968	5.1270	5.1270	0.9807	3.1198	5.9209	3.1198
O10	2.4911	4.3510	2.4911	1.4284	3.8426	3.8426	2.8738	5.7412	2.8738		4.9702	4.9702	2.7968	4.5222	2.7968	2.0095	4.0825	4.0825	3.1198	5.9209	3.1198	0.9807	5.1270	5.1270
O11	2.4911	2.4911	4.3510	3.8426	1.4284	3.8426	2.8738	2.8738	5.7412	4.9702		4.9702	2.7968	2.7968	4.5222	4.0825	2.0095	4.0825	3.1198	3.1198	5.9209	5.1270	0.9807	5.1270
O12	4.3510	2.4911	2.4911	3.8426	3.8426	1.4284	5.7412	2.8738	2.8738	4.9702	4.9702		4.5222	2.7968	2.7968	4.0825	4.0825	2.0095	5.9209	3.1198	3.1198	5.1270	5.1270	0.9807
H13	1.1159	2.7840	2.7840	2.1789	2.1789	3.3546	2.0095	4.0825	4.0825	2.7968	2.7968	4.5222		2.5409	2.5409	3.0920	3.0920	4.0020	2.8315	4.5786	4.5786	2.5657	2.5657	4.4192
H14	2.7840	1.1159	2.7840	3.3546	2.1789	2.1789	4.0825	2.0095	4.0825	4.5222	2.7968	2.7968	2.5409		2.5409	4.0020	3.0920	3.0920	4.5786	2.8315	4.5786	4.4192	2.5657	2.5657
H15	2.7840	2.7840	1.1159	2.1789	3.3546	2.1789	4.0825	4.0825	2.0095	2.7968	4.5222	2.7968	2.5409	2.5409		3.0920	4.0020	3.0920	4.5786	4.5786	2.8315	2.5657	4.4192	2.5657
H16	2.1789	3.3546	2.1789	1.1159	2.7840	2.7840	2.7968	4.5222	2.7968	2.0095	4.0825	4.0825	3.0920	4.0020	3.0920		2.5409	2.5409	2.5657	4.4192	2.5657	2.8315	4.5786	4.5786
H17	2.1789	2.1789	3.3546	2.7840	1.1159	2.7840	2.7968	2.7968	4.5222	4.0825	2.0095	4.0825	3.0920	3.0920	4.0020	2.5409		2.5409	2.5657	2.5657	4.4192	4.5786	2.8315	4.5786
H18	3.3546	2.1789	2.1789	2.7840	2.7840	1.1159	4.5222	2.7968	2.7968	4.0825	4.0825	2.0095	4.0020	3.0920	3.0920	2.5409	2.5409		4.4192	2.5657	2.5657	4.5786	4.5786	2.8315
H19	1.9583	4.1086	4.1086	2.6736	2.6736	4.4937	0.9807	5.1270	5.1270	3.1198	3.1198	5.9209	2.8315	4.5786	4.5786	2.5657	2.5657	4.4192		5.0952	5.0952	3.6216	3.6216	6.2511
H20	4.1086	1.9583	4.1086	4.4937	2.6736	2.6736	5.1270	0.9807	5.1270	5.9209	3.1198	3.1198	4.5786	2.8315	4.5786	4.4192	2.5657	2.5657	5.0952		5.0952	6.2511	3.6216	3.6216
H21	4.1086	4.1086	1.9583	2.6736	4.4937	2.6736	5.1270	5.1270	0.9807	3.1198	5.9209	3.1198	4.5786	4.5786	2.8315	2.5657	4.4192	2.5657	5.0952	5.0952		3.6216	6.2511	3.6216
H22	2.6736	4.4937	2.6736	1.9583	4.1086	4.1086	3.1198	5.9209	3.1198	0.9807	5.1270	5.1270	2.5657	4.4192	2.5657	2.8315	4.5786	4.5786	3.6216	6.2511	3.6216		5.0952	5.0952
H23	2.6736	2.6736	4.4937	4.1086	1.9583	4.1086	3.1198	3.1198	5.9209	5.1270	0.9807	5.1270	2.5657	2.5657	4.4192	4.5786	2.8315	4.5786	3.6216	3.6216	6.2511	5.0952		5.0952
H24	4.4937	2.6736	2.6736	4.1086	4.1086	1.9583	5.9209	3.1198	3.1198	5.1270	5.1270	0.9807	4.4192	2.5657	2.5657	4.5786	4.5786	2.8315	6.2511	3.6216	3.6216	5.0952	5.0952

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.575	C1	C4	O10	113.020
C1	C4	H16	108.054	C1	C5	C2	110.575
C1	C5	O11	113.020	C1	C5	H17	108.054
C1	O7	H19	107.299	C2	C5	O11	113.020
C2	C5	H17	108.054	C2	C6	C3	110.575
C2	C6	O12	113.020	C2	C6	H18	108.054
C2	O8	H20	107.299	C3	C4	O10	113.020
C3	C4	H16	108.054	C3	C6	O12	113.020
C3	C6	H18	108.054	C3	O9	H21	107.299
C4	C1	C5	110.575	C4	C1	O7	113.020
C4	C1	H13	108.054	C4	C3	C6	110.575
C4	C3	O9	113.020	C4	C3	H15	108.054
C4	O10	H22	107.299	C5	C1	O7	113.020
C5	C1	H13	108.054	C5	C2	C6	110.575
C5	C2	O8	113.020	C5	C2	H14	108.054
C5	O11	H23	107.299	C6	C2	O8	113.020
C6	C2	H14	108.054	C6	C3	O9	113.020
C6	C3	H15	108.054	C6	O12	H24	107.299
O7	C1	H13	103.658	O8	C2	H14	103.658
O9	C3	H15	103.658	O10	C4	H16	103.658
O11	C5	H17	103.658	O12	C6	H18	103.658

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.127
2	C	0.127
3	C	0.127
4	C	0.127
5	C	0.127
6	C	0.127
7	O	-0.216
8	O	-0.216
9	O	-0.216
10	O	-0.216
11	O	-0.216
12	O	-0.216
13	H	-0.041
14	H	-0.041
15	H	-0.041
16	H	-0.041
17	H	-0.041
18	H	-0.041
19	H	0.129
20	H	0.129
21	H	0.129
22	H	0.129
23	H	0.129
24	H	0.129

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-82.157	0.000	0.000
y	0.000	-82.157	0.000
z	0.000	0.000	-57.464

Traceless
	x	y	z
x	-12.346	0.000	0.000
y	0.000	-12.346	0.000
z	0.000	0.000	24.693

Polar
3z²-r²	49.386
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.434	0.000	0.000
y	0.000	13.434	-0.000
z	0.000	-0.000	12.386

<r²> (average value of r²) Å²

<r²>	605.178
(<r²>)^1/2	24.600

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: BLYP/cc-pVDZ

States and conformations

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All results from a given calculation for C6H12O6 (Inositol)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)