CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-686.991221
Energy at 298.15K
HF Energy	-686.991221
Nuclear repulsion energy	817.562488

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3648	3628	0.00
2	A_1g	2903	2887	0.00
3	A_1g	1399	1391	0.00
4	A_1g	1311	1304	0.00
5	A_1g	1106	1100	0.00
6	A_1g	970	965	0.00
7	A_1g	421	418	0.00
8	A_1g	111	110	0.00
9	A_1u	1270	1263	0.00
10	A_1u	944	939	0.00
11	A_1u	298	296	0.00
12	A_1u	52i	52i	0.00
13	A_2g	1132	1126	0.00
14	A_2g	611	608	0.00
15	A_2g	37	37	0.00
16	A_2u	3646	3626	34.18
17	A_2u	2933	2917	179.03
18	A_2u	1407	1400	16.98
19	A_2u	1237	1230	0.93
20	A_2u	1070	1064	25.77
21	A_2u	547	544	0.17
22	A_2u	224	223	17.45
23	E_g	3646	3626	0.00
23	E_g	3646	3626	0.00
24	E_g	2907	2891	0.00
24	E_g	2907	2891	0.00
25	E_g	1390	1382	0.00
25	E_g	1390	1382	0.00
26	E_g	1322	1315	0.00
26	E_g	1322	1315	0.00
27	E_g	1176	1170	0.00
27	E_g	1176	1170	0.00
28	E_g	1068	1062	0.00
28	E_g	1068	1062	0.00
29	E_g	951	945	0.00
29	E_g	951	945	0.00
30	E_g	395	392	0.00
30	E_g	395	392	0.00
31	E_g	358	356	0.00
31	E_g	358	356	0.00
32	E_g	272	271	0.00
32	E_g	272	271	0.00
33	E_g	61	61	0.00
33	E_g	61	61	0.00
34	E_u	3647	3627	17.08
34	E_u	3647	3627	17.08
35	E_u	2894	2878	0.55
35	E_u	2894	2878	0.55
36	E_u	1382	1374	131.36
36	E_u	1382	1374	131.36
37	E_u	1324	1317	35.83
37	E_u	1324	1317	35.85
38	E_u	1159	1153	67.98
38	E_u	1159	1153	67.97
39	E_u	1072	1066	111.58
39	E_u	1072	1066	111.60
40	E_u	939	934	216.02
40	E_u	939	934	215.97
41	E_u	606	603	6.87
41	E_u	606	603	6.87
42	E_u	294	292	61.53
42	E_u	294	292	61.52
43	E_u	147	146	228.45
43	E_u	147	146	228.42
44	E_u	63	62	11.20
44	E_u	63	62	11.19

Unscaled Zero Point Vibrational Energy (zpe) 40658.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 40434.5 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 BLYP/6-31G(2df,p)

A	B	C
0.03191	0.03191	0.01667

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.280	0.739	0.246
C2	0.000	-1.478	0.246
C3	1.280	0.739	0.246
C4	0.000	1.478	-0.246
C5	-1.280	-0.739	-0.246
C6	1.280	-0.739	-0.246
O7	-2.482	1.433	-0.081
O8	0.000	-2.866	-0.081
O9	2.482	1.433	-0.081
O10	0.000	2.866	0.081
O11	-2.482	-1.433	0.081
O12	2.482	-1.433	0.081
H13	-1.272	0.734	1.355
H14	0.000	-1.468	1.355
H15	1.272	0.734	1.355
H16	0.000	1.468	-1.355
H17	-1.272	-0.734	-1.355
H18	1.272	-0.734	-1.355
H19	-2.549	1.472	-1.053
H20	0.000	-2.943	-1.053
H21	2.549	1.472	-1.053
H22	0.000	2.943	1.053
H23	-2.549	-1.472	1.053
H24	2.549	-1.472	1.053

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	1.5581	1.5581	2.9972	1.4259	3.8396	3.8396	2.4879	2.4879	4.3473	1.1088	2.7822	2.7822	2.1759	2.1759	3.3535	1.9580	4.1093	4.1093	2.6735	2.6735	4.4944
C2	2.5604		2.5604	2.9972	1.5581	1.5581	3.8396	1.4259	3.8396	4.3473	2.4879	2.4879	2.7822	1.1088	2.7822	3.3535	2.1759	2.1759	4.1093	1.9580	4.1093	4.4944	2.6735	2.6735
C3	2.5604	2.5604		1.5581	2.9972	1.5581	3.8396	3.8396	1.4259	2.4879	4.3473	2.4879	2.7822	2.7822	1.1088	2.1759	3.3535	2.1759	4.1093	4.1093	1.9580	2.6735	4.4944	2.6735
C4	1.5581	2.9972	1.5581		2.5604	2.5604	2.4879	4.3473	2.4879	1.4259	3.8396	3.8396	2.1759	3.3535	2.1759	1.1088	2.7822	2.7822	2.6735	4.4944	2.6735	1.9580	4.1093	4.1093
C5	1.5581	1.5581	2.9972	2.5604		2.5604	2.4879	2.4879	4.3473	3.8396	1.4259	3.8396	2.1759	2.1759	3.3535	2.7822	1.1088	2.7822	2.6735	2.6735	4.4944	4.1093	1.9580	4.1093
C6	2.9972	1.5581	1.5581	2.5604	2.5604		4.3473	2.4879	2.4879	3.8396	3.8396	1.4259	3.3535	2.1759	2.1759	2.7822	2.7822	1.1088	4.4944	2.6735	2.6735	4.1093	4.1093	1.9580
O7	1.4259	3.8396	3.8396	2.4879	2.4879	4.3473		4.9640	4.9640	2.8706	2.8706	5.7343	2.0042	4.0793	4.0793	2.7900	2.7900	4.5175	0.9744	5.1240	5.1240	3.1189	3.1189	5.9189
O8	3.8396	1.4259	3.8396	4.3473	2.4879	2.4879	4.9640		4.9640	5.7343	2.8706	2.8706	4.0793	2.0042	4.0793	4.5175	2.7900	2.7900	5.1240	0.9744	5.1240	5.9189	3.1189	3.1189
O9	3.8396	3.8396	1.4259	2.4879	4.3473	2.4879	4.9640	4.9640		2.8706	5.7343	2.8706	4.0793	4.0793	2.0042	2.7900	4.5175	2.7900	5.1240	5.1240	0.9744	3.1189	5.9189	3.1189
O10	2.4879	4.3473	2.4879	1.4259	3.8396	3.8396	2.8706	5.7343	2.8706		4.9640	4.9640	2.7900	4.5175	2.7900	2.0042	4.0793	4.0793	3.1189	5.9189	3.1189	0.9744	5.1240	5.1240
O11	2.4879	2.4879	4.3473	3.8396	1.4259	3.8396	2.8706	2.8706	5.7343	4.9640		4.9640	2.7900	2.7900	4.5175	4.0793	2.0042	4.0793	3.1189	3.1189	5.9189	5.1240	0.9744	5.1240
O12	4.3473	2.4879	2.4879	3.8396	3.8396	1.4259	5.7343	2.8706	2.8706	4.9640	4.9640		4.5175	2.7900	2.7900	4.0793	4.0793	2.0042	5.9189	3.1189	3.1189	5.1240	5.1240	0.9744
H13	1.1088	2.7822	2.7822	2.1759	2.1759	3.3535	2.0042	4.0793	4.0793	2.7900	2.7900	4.5175		2.5431	2.5431	3.0823	3.0823	3.9960	2.8237	4.5757	4.5757	2.5668	2.5668	4.4219
H14	2.7822	1.1088	2.7822	3.3535	2.1759	2.1759	4.0793	2.0042	4.0793	4.5175	2.7900	2.7900	2.5431		2.5431	3.9960	3.0823	3.0823	4.5757	2.8237	4.5757	4.4219	2.5668	2.5668
H15	2.7822	2.7822	1.1088	2.1759	3.3535	2.1759	4.0793	4.0793	2.0042	2.7900	4.5175	2.7900	2.5431	2.5431		3.0823	3.9960	3.0823	4.5757	4.5757	2.8237	2.5668	4.4219	2.5668
H16	2.1759	3.3535	2.1759	1.1088	2.7822	2.7822	2.7900	4.5175	2.7900	2.0042	4.0793	4.0793	3.0823	3.9960	3.0823		2.5431	2.5431	2.5668	4.4219	2.5668	2.8237	4.5757	4.5757
H17	2.1759	2.1759	3.3535	2.7822	1.1088	2.7822	2.7900	2.7900	4.5175	4.0793	2.0042	4.0793	3.0823	3.0823	3.9960	2.5431		2.5431	2.5668	2.5668	4.4219	4.5757	2.8237	4.5757
H18	3.3535	2.1759	2.1759	2.7822	2.7822	1.1088	4.5175	2.7900	2.7900	4.0793	4.0793	2.0042	3.9960	3.0823	3.0823	2.5431	2.5431		4.4219	2.5668	2.5668	4.5757	4.5757	2.8237
H19	1.9580	4.1093	4.1093	2.6735	2.6735	4.4944	0.9744	5.1240	5.1240	3.1189	3.1189	5.9189	2.8237	4.5757	4.5757	2.5668	2.5668	4.4219		5.0979	5.0979	3.6188	3.6188	6.2517
H20	4.1093	1.9580	4.1093	4.4944	2.6735	2.6735	5.1240	0.9744	5.1240	5.9189	3.1189	3.1189	4.5757	2.8237	4.5757	4.4219	2.5668	2.5668	5.0979		5.0979	6.2517	3.6188	3.6188
H21	4.1093	4.1093	1.9580	2.6735	4.4944	2.6735	5.1240	5.1240	0.9744	3.1189	5.9189	3.1189	4.5757	4.5757	2.8237	2.5668	4.4219	2.5668	5.0979	5.0979		3.6188	6.2517	3.6188
H22	2.6735	4.4944	2.6735	1.9580	4.1093	4.1093	3.1189	5.9189	3.1189	0.9744	5.1240	5.1240	2.5668	4.4219	2.5668	2.8237	4.5757	4.5757	3.6188	6.2517	3.6188		5.0979	5.0979
H23	2.6735	2.6735	4.4944	4.1093	1.9580	4.1093	3.1189	3.1189	5.9189	5.1240	0.9744	5.1240	2.5668	2.5668	4.4219	4.5757	2.8237	4.5757	3.6188	3.6188	6.2517	5.0979		5.0979
H24	4.4944	2.6735	2.6735	4.1093	4.1093	1.9580	5.9189	3.1189	3.1189	5.1240	5.1240	0.9744	4.4219	2.5668	2.5668	4.5757	4.5757	2.8237	6.2517	3.6188	3.6188	5.0979	5.0979

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.495	C1	C4	O10	112.895
C1	C4	H16	108.169	C1	C5	C2	110.495
C1	C5	O11	112.895	C1	C5	H17	108.169
C1	O7	H19	107.833	C2	C5	O11	112.895
C2	C5	H17	108.169	C2	C6	C3	110.495
C2	C6	O12	112.895	C2	C6	H18	108.169
C2	O8	H20	107.833	C3	C4	O10	112.895
C3	C4	H16	108.169	C3	C6	O12	112.895
C3	C6	H18	108.169	C3	O9	H21	107.833
C4	C1	C5	110.495	C4	C1	O7	112.895
C4	C1	H13	108.169	C4	C3	C6	110.495
C4	C3	O9	112.895	C4	C3	H15	108.169
C4	O10	H22	107.833	C5	C1	O7	112.895
C5	C1	H13	108.169	C5	C2	C6	110.495
C5	C2	O8	112.895	C5	C2	H14	108.169
C5	O11	H23	107.833	C6	C2	O8	112.895
C6	C2	H14	108.169	C6	C3	O9	112.895
C6	C3	H15	108.169	C6	O12	H24	107.833
O7	C1	H13	103.798	O8	C2	H14	103.798
O9	C3	H15	103.798	O10	C4	H16	103.798
O11	C5	H17	103.798	O12	C6	H18	103.798

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.049
2	C	0.049
3	C	0.049
4	C	0.049
5	C	0.049
6	C	0.049
7	O	-0.365
8	O	-0.365
9	O	-0.365
10	O	-0.365
11	O	-0.365
12	O	-0.365
13	H	0.053
14	H	0.053
15	H	0.053
16	H	0.053
17	H	0.053
18	H	0.053
19	H	0.262
20	H	0.262
21	H	0.262
22	H	0.262
23	H	0.262
24	H	0.262

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	-82.224	0.000	0.000
y	0.000	-82.224	0.000
z	0.000	0.000	-56.652

Traceless
	x	y	z
x	-12.786	0.000	0.000
y	0.000	-12.786	0.000
z	0.000	0.000	25.572

Polar
3z²-r²	51.143
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	13.879	0.000	0.000
y	0.000	13.880	-0.000
z	0.000	-0.000	12.152

<r²> (average value of r²) Å²

<r²>	604.038
(<r²>)^1/2	24.577

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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All results from a given calculation for C6H12O6 (Inositol)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)