CCCBDB calculation results Page

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

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-682.465581
Energy at 298.15K
HF Energy	-682.045100
Nuclear repulsion energy	817.911923

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3497	3497	0.00
2	A_1g	3053	3053	0.00
3	A_1g	1447	1447	0.00
4	A_1g	1379	1379	0.00
5	A_1g	1153	1153	0.00
6	A_1g	1006	1006	0.00
7	A_1g	434	434	0.00
8	A_1g	124	124	0.00
9	A_1u	1368	1368	0.00
10	A_1u	1008	1008	0.00
11	A_1u	307	307	0.00
12	A_1u	99	99	0.00
13	A_2g	1225	1225	0.00
14	A_2g	619	619	0.00
15	A_2g	113i	113i	0.00
16	A_2u	3496	3496	2.05
17	A_2u	3088	3088	125.83
18	A_2u	1454	1454	52.55
19	A_2u	1320	1320	0.53
20	A_2u	1091	1091	26.68
21	A_2u	567	567	0.07
22	A_2u	218	218	26.45
23	E_g	3496	3496	0.00
23	E_g	3496	3496	0.00
24	E_g	3061	3061	0.00
24	E_g	3061	3061	0.00
25	E_g	1441	1441	0.00
25	E_g	1441	1441	0.00
26	E_g	1409	1409	0.00
26	E_g	1409	1409	0.00
27	E_g	1253	1253	0.00
27	E_g	1253	1253	0.00
28	E_g	1103	1103	0.00
28	E_g	1103	1103	0.00
29	E_g	970	970	0.00
29	E_g	970	970	0.00
30	E_g	398	398	0.00
30	E_g	398	398	0.00
31	E_g	370	370	0.00
31	E_g	370	370	0.00
32	E_g	289	289	0.00
32	E_g	289	289	0.00
33	E_g	80	80	0.00
33	E_g	80	80	0.00
34	E_u	3496	3496	13.68
34	E_u	3496	3496	13.67
35	E_u	3046	3046	0.21
35	E_u	3046	3046	0.21
36	E_u	1426	1426	53.28
36	E_u	1426	1426	53.30
37	E_u	1408	1408	72.12
37	E_u	1408	1408	72.13
38	E_u	1227	1227	76.83
38	E_u	1227	1227	76.84
39	E_u	1119	1119	73.40
39	E_u	1119	1119	73.41
40	E_u	948	948	232.08
40	E_u	948	948	232.06
41	E_u	620	620	6.67
41	E_u	620	620	6.67
42	E_u	283	283	91.94
42	E_u	283	283	91.90
43	E_u	164	164	331.56
43	E_u	164	164	331.59
44	E_u	74	74	16.33
44	E_u	74	74	16.31

Unscaled Zero Point Vibrational Energy (zpe) 41600.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 41600.7 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/3-21G*

A	B	C
0.03203	0.03203	0.01672

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.256	0.725	0.259
C2	0.000	-1.451	0.259
C3	1.256	0.725	0.259
C4	0.000	1.451	-0.259
C5	-1.256	-0.725	-0.259
C6	1.256	-0.725	-0.259
O7	-2.486	1.435	-0.029
O8	0.000	-2.871	-0.029
O9	2.486	1.435	-0.029
O10	0.000	2.871	0.029
O11	-2.486	-1.435	0.029
O12	2.486	-1.435	0.029
H13	-1.219	0.704	1.356
H14	0.000	-1.407	1.356
H15	1.219	0.704	1.356
H16	0.000	1.407	-1.356
H17	-1.219	-0.704	-1.356
H18	1.219	-0.704	-1.356
H19	-2.581	1.490	-1.017
H20	0.000	-2.980	-1.017
H21	2.581	1.490	-1.017
H22	0.000	2.980	1.017
H23	-2.581	-1.490	1.017
H24	2.581	-1.490	1.017

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		2.5128	2.5128	1.5407	1.5407	2.9475	1.4490	3.8202	3.8202	2.4968	2.4968	4.3276	1.0977	2.7072	2.7072	2.1571	2.1571	3.2829	1.9916	4.1153	4.1153	2.6898	2.6898	4.4949
C2	2.5128		2.5128	2.9475	1.5407	1.5407	3.8202	1.4490	3.8202	4.3276	2.4968	2.4968	2.7072	1.0977	2.7072	3.2829	2.1571	2.1571	4.1153	1.9916	4.1153	4.4949	2.6898	2.6898
C3	2.5128	2.5128		1.5407	2.9475	1.5407	3.8202	3.8202	1.4490	2.4968	4.3276	2.4968	2.7072	2.7072	1.0977	2.1571	3.2829	2.1571	4.1153	4.1153	1.9916	2.6898	4.4949	2.6898
C4	1.5407	2.9475	1.5407		2.5128	2.5128	2.4968	4.3276	2.4968	1.4490	3.8202	3.8202	2.1571	3.2829	2.1571	1.0977	2.7072	2.7072	2.6898	4.4949	2.6898	1.9916	4.1153	4.1153
C5	1.5407	1.5407	2.9475	2.5128		2.5128	2.4968	2.4968	4.3276	3.8202	1.4490	3.8202	2.1571	2.1571	3.2829	2.7072	1.0977	2.7072	2.6898	2.6898	4.4949	4.1153	1.9916	4.1153
C6	2.9475	1.5407	1.5407	2.5128	2.5128		4.3276	2.4968	2.4968	3.8202	3.8202	1.4490	3.2829	2.1571	2.1571	2.7072	2.7072	1.0977	4.4949	2.6898	2.6898	4.1153	4.1153	1.9916
O7	1.4490	3.8202	3.8202	2.4968	2.4968	4.3276		4.9722	4.9722	2.8713	2.8713	5.7417	2.0153	4.0224	4.0224	2.8182	2.8182	4.4789	0.9934	5.1624	5.1624	3.1081	3.1081	5.9434
O8	3.8202	1.4490	3.8202	4.3276	2.4968	2.4968	4.9722		4.9722	5.7417	2.8713	2.8713	4.0224	2.0153	4.0224	4.4789	2.8182	2.8182	5.1624	0.9934	5.1624	5.9434	3.1081	3.1081
O9	3.8202	3.8202	1.4490	2.4968	4.3276	2.4968	4.9722	4.9722		2.8713	5.7417	2.8713	4.0224	4.0224	2.0153	2.8182	4.4789	2.8182	5.1624	5.1624	0.9934	3.1081	5.9434	3.1081
O10	2.4968	4.3276	2.4968	1.4490	3.8202	3.8202	2.8713	5.7417	2.8713		4.9722	4.9722	2.8182	4.4789	2.8182	2.0153	4.0224	4.0224	3.1081	5.9434	3.1081	0.9934	5.1624	5.1624
O11	2.4968	2.4968	4.3276	3.8202	1.4490	3.8202	2.8713	2.8713	5.7417	4.9722		4.9722	2.8182	2.8182	4.4789	4.0224	2.0153	4.0224	3.1081	3.1081	5.9434	5.1624	0.9934	5.1624
O12	4.3276	2.4968	2.4968	3.8202	3.8202	1.4490	5.7417	2.8713	2.8713	4.9722	4.9722		4.4789	2.8182	2.8182	4.0224	4.0224	2.0153	5.9434	3.1081	3.1081	5.1624	5.1624	0.9934
H13	1.0977	2.7072	2.7072	2.1571	2.1571	3.2829	2.0153	4.0224	4.0224	2.8182	2.8182	4.4789		2.4373	2.4373	3.0556	3.0556	3.9086	2.8467	4.5479	4.5479	2.6042	2.6042	4.4002
H14	2.7072	1.0977	2.7072	3.2829	2.1571	2.1571	4.0224	2.0153	4.0224	4.4789	2.8182	2.8182	2.4373		2.4373	3.9086	3.0556	3.0556	4.5479	2.8467	4.5479	4.4002	2.6042	2.6042
H15	2.7072	2.7072	1.0977	2.1571	3.2829	2.1571	4.0224	4.0224	2.0153	2.8182	4.4789	2.8182	2.4373	2.4373		3.0556	3.9086	3.0556	4.5479	4.5479	2.8467	2.6042	4.4002	2.6042
H16	2.1571	3.2829	2.1571	1.0977	2.7072	2.7072	2.8182	4.4789	2.8182	2.0153	4.0224	4.0224	3.0556	3.9086	3.0556		2.4373	2.4373	2.6042	4.4002	2.6042	2.8467	4.5479	4.5479
H17	2.1571	2.1571	3.2829	2.7072	1.0977	2.7072	2.8182	2.8182	4.4789	4.0224	2.0153	4.0224	3.0556	3.0556	3.9086	2.4373		2.4373	2.6042	2.6042	4.4002	4.5479	2.8467	4.5479
H18	3.2829	2.1571	2.1571	2.7072	2.7072	1.0977	4.4789	2.8182	2.8182	4.0224	4.0224	2.0153	3.9086	3.0556	3.0556	2.4373	2.4373		4.4002	2.6042	2.6042	4.5479	4.5479	2.8467
H19	1.9916	4.1153	4.1153	2.6898	2.6898	4.4949	0.9934	5.1624	5.1624	3.1081	3.1081	5.9434	2.8467	4.5479	4.5479	2.6042	2.6042	4.4002		5.1614	5.1614	3.6075	3.6075	6.2971
H20	4.1153	1.9916	4.1153	4.4949	2.6898	2.6898	5.1624	0.9934	5.1624	5.9434	3.1081	3.1081	4.5479	2.8467	4.5479	4.4002	2.6042	2.6042	5.1614		5.1614	6.2971	3.6075	3.6075
H21	4.1153	4.1153	1.9916	2.6898	4.4949	2.6898	5.1624	5.1624	0.9934	3.1081	5.9434	3.1081	4.5479	4.5479	2.8467	2.6042	4.4002	2.6042	5.1614	5.1614		3.6075	6.2971	3.6075
H22	2.6898	4.4949	2.6898	1.9916	4.1153	4.1153	3.1081	5.9434	3.1081	0.9934	5.1624	5.1624	2.6042	4.4002	2.6042	2.8467	4.5479	4.5479	3.6075	6.2971	3.6075		5.1614	5.1614
H23	2.6898	2.6898	4.4949	4.1153	1.9916	4.1153	3.1081	3.1081	5.9434	5.1624	0.9934	5.1624	2.6042	2.6042	4.4002	4.5479	2.8467	4.5479	3.6075	3.6075	6.2971	5.1614		5.1614
H24	4.4949	2.6898	2.6898	4.1153	4.1153	1.9916	5.9434	3.1081	3.1081	5.1624	5.1624	0.9934	4.4002	2.6042	2.6042	4.5479	4.5479	2.8467	6.2971	3.6075	3.6075	5.1614	5.1614

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.267	C1	C4	O10	113.223
C1	C4	H16	108.525	C1	C5	C2	109.267
C1	C5	O11	113.223	C1	C5	H17	108.525
C1	O7	H19	107.802	C2	C5	O11	113.223
C2	C5	H17	108.525	C2	C6	C3	109.267
C2	C6	O12	113.223	C2	C6	H18	108.525
C2	O8	H20	107.802	C3	C4	O10	113.223
C3	C4	H16	108.525	C3	C6	O12	113.223
C3	C6	H18	108.525	C3	O9	H21	107.802
C4	C1	C5	109.267	C4	C1	O7	113.223
C4	C1	H13	108.525	C4	C3	C6	109.267
C4	C3	O9	113.223	C4	C3	H15	108.525
C4	O10	H22	107.802	C5	C1	O7	113.223
C5	C1	H13	108.525	C5	C2	C6	109.267
C5	C2	O8	113.223	C5	C2	H14	108.525
C5	O11	H23	107.802	C6	C2	O8	113.223
C6	C2	H14	108.525	C6	C3	O9	113.223
C6	C3	H15	108.525	C6	O12	H24	107.802
O7	C1	H13	103.767	O8	C2	H14	103.767
O9	C3	H15	103.767	O10	C4	H16	103.767
O11	C5	H17	103.767	O12	C6	H18	103.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	0.005
3	C	0.005
4	C	0.005
5	C	0.005
6	C	0.005
7	O	-0.541
8	O	-0.541
9	O	-0.541
10	O	-0.541
11	O	-0.541
12	O	-0.541
13	H	0.192
14	H	0.192
15	H	0.192
16	H	0.192
17	H	0.192
18	H	0.192
19	H	0.344
20	H	0.344
21	H	0.344
22	H	0.344
23	H	0.344
24	H	0.344

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	-85.290	0.000	0.000
y	0.000	-85.290	0.000
z	0.000	0.000	-56.618

Traceless
	x	y	z
x	-14.336	0.000	0.000
y	0.000	-14.336	0.000
z	0.000	0.000	28.673

Polar
3z²-r²	57.345
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	11.171	0.000	0.000
y	0.000	11.171	0.000
z	0.000	0.000	10.739

<r²> (average value of r²) Å²

<r²>	603.494
(<r²>)^1/2	24.566

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B2PLYP/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: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)