CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-136.726230
Energy at 298.15K
HF Energy	-136.726230
Nuclear repulsion energy	450.507877

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3685	3569	0.00
2	A_1g	3045	2948	0.00
3	A_1g	1421	1376	0.00
4	A_1g	1299	1258	0.00
5	A_1g	1136	1100	0.00
6	A_1g	987	956	0.00
7	A_1g	426	413	0.00
8	A_1g	112	108	0.00
9	A_1u	1342	1299	0.00
10	A_1u	1011	979	0.00
11	A_1u	328	318	0.00
12	A_1u	108	104	0.02
13	A_2g	1181	1143	0.00
14	A_2g	606	587	0.00
15	A_2g	150i	145i	0.00
16	A_2u	3685	3568	15.28
17	A_2u	3083	2986	195.69
18	A_2u	1423	1378	27.10
19	A_2u	1245	1206	1.68
20	A_2u	1072	1038	35.10
21	A_2u	545	528	0.11
22	A_2u	220	213	33.48
23	E_g	3684	3568	0.00
23	E_g	3684	3568	0.00
24	E_g	3056	2959	0.00
24	E_g	3056	2959	0.00
25	E_g	1407	1362	0.00
25	E_g	1407	1362	0.00
26	E_g	1378	1335	0.00
26	E_g	1378	1335	0.00
27	E_g	1188	1151	0.00
27	E_g	1188	1151	0.00
28	E_g	1101	1066	0.00
28	E_g	1100	1066	0.00
29	E_g	965	934	0.00
29	E_g	965	934	0.00
30	E_g	397	384	0.00
30	E_g	397	384	0.00
31	E_g	352	341	0.00
31	E_g	352	341	0.00
32	E_g	298	289	0.00
32	E_g	298	289	0.00
33	E_g	100	97	0.00
33	E_g	100	97	0.00
34	E_u	3684	3568	37.84
34	E_u	3684	3568	37.86
35	E_u	3038	2942	7.56
35	E_u	3038	2942	7.59
36	E_u	1396	1352	75.70
36	E_u	1396	1352	75.58
37	E_u	1341	1298	18.85
37	E_u	1341	1298	18.89
38	E_u	1177	1140	131.83
38	E_u	1177	1140	132.05
39	E_u	1108	1073	60.16
39	E_u	1108	1073	60.14
40	E_u	934	905	281.50
40	E_u	934	905	281.49
41	E_u	600	581	6.84
41	E_u	600	581	6.82
42	E_u	293	283	96.30
42	E_u	293	283	96.51
43	E_u	111	107	356.90
43	E_u	111	107	356.37
44	E_u	62	60	38.32
44	E_u	62	60	38.52

Unscaled Zero Point Vibrational Energy (zpe) 41572.6 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 40258.9 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 B3LYP/CEP-31G

A	B	C
0.03123	0.03123	0.01630

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.278	0.738	0.263
C2	0.000	-1.475	0.263
C3	1.278	0.738	0.263
C4	0.000	1.475	-0.263
C5	-1.278	-0.738	-0.263
C6	1.278	-0.738	-0.263
O7	-2.513	1.451	-0.037
O8	0.000	-2.902	-0.037
O9	2.513	1.451	-0.037
O10	0.000	2.902	0.037
O11	-2.513	-1.451	0.037
O12	2.513	-1.451	0.037
H13	-1.260	0.727	1.370
H14	0.000	-1.455	1.370
H15	1.260	0.727	1.370
H16	0.000	1.455	-1.370
H17	-1.260	-0.727	-1.370
H18	1.260	-0.727	-1.370
H19	-2.651	1.531	-1.009
H20	0.000	-3.061	-1.009
H21	2.651	1.531	-1.009
H22	0.000	3.061	1.009
H23	-2.651	-1.531	1.009
H24	2.651	-1.531	1.009

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		2.5556	2.5556	1.5666	1.5666	2.9976	1.4576	3.8691	3.8691	2.5234	2.5234	4.3832	1.1074	2.7685	2.7685	2.1944	2.1945	3.3547	2.0330	4.2052	4.2052	2.7545	2.7545	4.5976
C2	2.5556		2.5556	2.9976	1.5666	1.5666	3.8691	1.4576	3.8691	4.3832	2.5234	2.5234	2.7685	1.1074	2.7685	3.3547	2.1944	2.1944	4.2051	2.0330	4.2051	4.5976	2.7545	2.7545
C3	2.5556	2.5556		1.5666	2.9976	1.5666	3.8691	3.8691	1.4576	2.5234	4.3832	2.5234	2.7685	2.7685	1.1074	2.1944	3.3547	2.1945	4.2052	4.2052	2.0330	2.7545	4.5976	2.7545
C4	1.5666	2.9976	1.5666		2.5556	2.5556	2.5234	4.3832	2.5234	1.4576	3.8691	3.8691	2.1944	3.3547	2.1944	1.1074	2.7685	2.7685	2.7545	4.5976	2.7545	2.0330	4.2051	4.2051
C5	1.5666	1.5666	2.9976	2.5556		2.5556	2.5234	2.5234	4.3832	3.8691	1.4576	3.8691	2.1945	2.1944	3.3547	2.7685	1.1074	2.7685	2.7545	2.7545	4.5976	4.2052	2.0330	4.2052
C6	2.9976	1.5666	1.5666	2.5556	2.5556		4.3832	2.5234	2.5234	3.8691	3.8691	1.4576	3.3547	2.1944	2.1945	2.7685	2.7685	1.1074	4.5976	2.7545	2.7545	4.2052	4.2052	2.0330
O7	1.4576	3.8691	3.8691	2.5234	2.5234	4.3832		5.0262	5.0262	2.9028	2.9028	5.8042	2.0186	4.0911	4.0911	2.8452	2.8452	4.5560	0.9853	5.2555	5.2555	3.1626	3.1626	6.0541
O8	3.8691	1.4576	3.8691	4.3832	2.5234	2.5234	5.0262		5.0262	5.8042	2.9028	2.9028	4.0911	2.0186	4.0911	4.5560	2.8452	2.8452	5.2555	0.9853	5.2555	6.0541	3.1626	3.1626
O9	3.8691	3.8691	1.4576	2.5234	4.3832	2.5234	5.0262	5.0262		2.9028	5.8042	2.9028	4.0911	4.0911	2.0186	2.8452	4.5560	2.8452	5.2555	5.2555	0.9853	3.1626	6.0541	3.1626
O10	2.5234	4.3832	2.5234	1.4576	3.8691	3.8691	2.9028	5.8042	2.9028		5.0262	5.0262	2.8452	4.5560	2.8452	2.0186	4.0911	4.0911	3.1626	6.0541	3.1626	0.9853	5.2555	5.2555
O11	2.5234	2.5234	4.3832	3.8691	1.4576	3.8691	2.9028	2.9028	5.8042	5.0262		5.0262	2.8452	2.8452	4.5560	4.0911	2.0186	4.0911	3.1626	3.1626	6.0541	5.2555	0.9853	5.2555
O12	4.3832	2.5234	2.5234	3.8691	3.8691	1.4576	5.8042	2.9028	2.9028	5.0262	5.0262		4.5560	2.8452	2.8452	4.0911	4.0911	2.0186	6.0541	3.1626	3.1626	5.2555	5.2555	0.9853
H13	1.1074	2.7685	2.7685	2.1944	2.1945	3.3547	2.0186	4.0911	4.0911	2.8452	2.8452	4.5560		2.5193	2.5193	3.1029	3.1029	3.9969	2.8710	4.6476	4.6476	2.6767	2.6767	4.5302
H14	2.7685	1.1074	2.7685	3.3547	2.1944	2.1944	4.0911	2.0186	4.0911	4.5560	2.8452	2.8452	2.5193		2.5193	3.9969	3.1029	3.1029	4.6476	2.8710	4.6476	4.5302	2.6767	2.6767
H15	2.7685	2.7685	1.1074	2.1944	3.3547	2.1945	4.0911	4.0911	2.0186	2.8452	4.5560	2.8452	2.5193	2.5193		3.1029	3.9969	3.1029	4.6476	4.6476	2.8710	2.6767	4.5302	2.6767
H16	2.1944	3.3547	2.1944	1.1074	2.7685	2.7685	2.8452	4.5560	2.8452	2.0186	4.0911	4.0911	3.1029	3.9969	3.1029		2.5193	2.5193	2.6767	4.5302	2.6767	2.8710	4.6476	4.6476
H17	2.1945	2.1944	3.3547	2.7685	1.1074	2.7685	2.8452	2.8452	4.5560	4.0911	2.0186	4.0911	3.1029	3.1029	3.9969	2.5193		2.5193	2.6767	2.6767	4.5302	4.6476	2.8710	4.6476
H18	3.3547	2.1944	2.1945	2.7685	2.7685	1.1074	4.5560	2.8452	2.8452	4.0911	4.0911	2.0186	3.9969	3.1029	3.1029	2.5193	2.5193		4.5302	2.6767	2.6767	4.6476	4.6476	2.8710
H19	2.0330	4.2051	4.2052	2.7545	2.7545	4.5976	0.9853	5.2555	5.2555	3.1626	3.1626	6.0541	2.8710	4.6476	4.6476	2.6767	2.6767	4.5302		5.3022	5.3022	3.6664	3.6664	6.4464
H20	4.2052	2.0330	4.2052	4.5976	2.7545	2.7545	5.2555	0.9853	5.2555	6.0541	3.1626	3.1626	4.6476	2.8710	4.6476	4.5302	2.6767	2.6767	5.3022		5.3022	6.4464	3.6664	3.6664
H21	4.2052	4.2051	2.0330	2.7545	4.5976	2.7545	5.2555	5.2555	0.9853	3.1626	6.0541	3.1626	4.6476	4.6476	2.8710	2.6767	4.5302	2.6767	5.3022	5.3022		3.6664	6.4464	3.6664
H22	2.7545	4.5976	2.7545	2.0330	4.2052	4.2052	3.1626	6.0541	3.1626	0.9853	5.2555	5.2555	2.6767	4.5302	2.6767	2.8710	4.6476	4.6476	3.6664	6.4464	3.6664		5.3022	5.3022
H23	2.7545	2.7545	4.5976	4.2051	2.0330	4.2052	3.1626	3.1626	6.0541	5.2555	0.9853	5.2555	2.6767	2.6767	4.5302	4.6476	2.8710	4.6476	3.6664	3.6664	6.4464	5.3022		5.3022
H24	4.5976	2.7545	2.7545	4.2051	4.2052	2.0330	6.0541	3.1626	3.1626	5.2555	5.2555	0.9853	4.5302	2.6767	2.6767	4.6476	4.6476	2.8710	6.4464	3.6664	3.6664	5.3022	5.3022

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.301	C1	C4	O10	113.059
C1	C4	H16	109.096	C1	C5	C2	109.301
C1	C5	O11	113.059	C1	C5	H17	109.096
C1	O7	H19	111.179	C2	C5	O11	113.059
C2	C5	H17	109.096	C2	C6	C3	109.301
C2	C6	O12	113.059	C2	C6	H18	109.096
C2	O8	H20	111.179	C3	C4	O10	113.059
C3	C4	H16	109.096	C3	C6	O12	113.059
C3	C6	H18	109.096	C3	O9	H21	111.179
C4	C1	C5	109.301	C4	C1	O7	113.059
C4	C1	H13	109.096	C4	C3	C6	109.301
C4	C3	O9	113.059	C4	C3	H15	109.096
C4	O10	H22	111.179	C5	C1	O7	113.059
C5	C1	H13	109.096	C5	C2	C6	109.301
C5	C2	O8	113.059	C5	C2	H14	109.096
C5	O11	H23	111.179	C6	C2	O8	113.059
C6	C2	H14	109.096	C6	C3	O9	113.059
C6	C3	H15	109.096	C6	O12	H24	111.179
O7	C1	H13	102.957	O8	C2	H14	102.957
O9	C3	H15	102.957	O10	C4	H16	102.957
O11	C5	H17	102.957	O12	C6	H18	102.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.161
2	C	-0.161
3	C	-0.161
4	C	-0.161
5	C	-0.161
6	C	-0.161
7	O	-0.342
8	O	-0.342
9	O	-0.342
10	O	-0.342
11	O	-0.342
12	O	-0.342
13	H	0.169
14	H	0.169
15	H	0.169
16	H	0.169
17	H	0.169
18	H	0.169
19	H	0.335
20	H	0.335
21	H	0.335
22	H	0.335
23	H	0.335
24	H	0.335

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	-89.688	0.000	0.000
y	0.000	-89.688	0.000
z	0.000	0.000	-55.881

Traceless
	x	y	z
x	-16.904	0.000	0.000
y	0.000	-16.904	0.000
z	0.000	0.000	33.807

Polar
3z²-r²	67.615
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	12.926	0.000	0.000
y	0.000	12.930	0.000
z	0.000	0.000	11.199

<r²> (average value of r²) Å²

<r²>	492.390
(<r²>)^1/2	22.190

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)