CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-683.603857
Energy at 298.15K
HF Energy	-683.603857
Nuclear repulsion energy	834.691470

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4147	3752	0.00
2	A_g	4145	3750	0.00
3	A_g	4145	3750	0.00
4	A_g	3140	2840	0.00
5	A_g	3140	2840	0.00
6	A_g	3136	2837	0.00
7	A_g	1569	1419	0.00
8	A_g	1553	1404	0.00
9	A_g	1553	1404	0.00
10	A_g	1528	1383	0.00
11	A_g	1528	1383	0.00
12	A_g	1434	1297	0.00
13	A_g	1292	1169	0.00
14	A_g	1291	1168	0.00
15	A_g	1288	1165	0.00
16	A_g	1288	1165	0.00
17	A_g	1261	1140	0.00
18	A_g	1261	1140	0.00
19	A_g	1106	1000	0.00
20	A_g	1106	1000	0.00
21	A_g	1096	992	0.00
22	A_g	698	631	0.00
23	A_g	474	429	0.00
24	A_g	442	400	0.00
25	A_g	442	400	0.00
26	A_g	413	374	0.00
27	A_g	413	374	0.00
28	A_g	313	283	0.00
29	A_g	313	283	0.00
30	A_g	128	116	0.00
31	A_g	78	71	0.00
32	A_g	78	71	0.00
33	A_g	62i	56i	0.00
34	A_u	4146	3750	52.01
35	A_u	4146	3750	52.01
36	A_u	4146	3750	224.46
37	A_u	3171	2868	216.72
38	A_u	3126	2827	3.80
39	A_u	3126	2827	3.80
40	A_u	1562	1413	9.64
41	A_u	1557	1408	110.37
42	A_u	1557	1408	110.37
43	A_u	1494	1351	0.00
44	A_u	1479	1338	74.86
45	A_u	1479	1338	74.86
46	A_u	1362	1232	0.61
47	A_u	1306	1182	193.37
48	A_u	1306	1182	193.37
49	A_u	1241	1123	32.52
50	A_u	1240	1122	27.17
51	A_u	1240	1122	27.17
52	A_u	1129	1021	0.00
53	A_u	1084	980	298.81
54	A_u	1084	980	298.81
55	A_u	681	616	4.62
56	A_u	681	616	4.62
57	A_u	620	561	0.04
58	A_u	348	315	0.00
59	A_u	334	302	57.03
60	A_u	334	302	57.03
61	A_u	259	234	26.38
62	A_u	150	136	326.28
63	A_u	150	136	326.28
64	A_u	76	68	24.39
65	A_u	76	68	24.39
66	A_u	62i	56i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45681.4 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 41323.4 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 HF/daug-cc-pVTZ

A	B	C
0.03324	0.03324	0.01740

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	0.000	0.238
C2	0.728	-1.261	0.238
C3	0.728	1.261	0.238
C4	-0.728	1.261	-0.238
C5	-0.728	-1.261	-0.238
C6	1.456	0.000	-0.238
O7	-2.800	0.000	-0.118
O8	1.400	-2.424	-0.118
O9	1.400	2.424	-0.118
O10	-1.400	2.424	0.118
O11	-1.400	-2.424	0.118
O12	2.800	0.000	0.118
H13	-1.460	0.000	1.327
H14	0.730	-1.264	1.327
H15	0.730	1.264	1.327
H16	-0.730	1.264	-1.327
H17	-0.730	-1.264	-1.327
H18	1.460	0.000	-1.327
H19	-2.905	-0.000	-1.053
H20	1.453	-2.516	-1.053
H21	1.453	2.516	-1.053
H22	-1.453	2.516	1.053
H23	-1.453	-2.516	1.053
H24	2.905	0.000	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		2.5217	2.5217	1.5319	1.5319	2.9506	1.3900	3.7630	3.7630	2.4281	2.4281	4.2571	1.0884	2.7496	2.7496	2.1388	2.1388	3.3091	1.9411	4.0566	4.0566	2.6445	2.6445	4.4364
C2	2.5217		2.5217	2.9506	1.5319	1.5319	3.7630	1.3900	3.7630	4.2571	2.4281	2.4281	2.7496	1.0884	2.7496	3.3091	2.1388	2.1388	4.0566	1.9411	4.0566	4.4364	2.6445	2.6445
C3	2.5217	2.5217		1.5319	2.9506	1.5319	3.7630	3.7630	1.3900	2.4281	4.2571	2.4281	2.7496	2.7496	1.0884	2.1388	3.3091	2.1388	4.0566	4.0566	1.9411	2.6445	4.4364	2.6445
C4	1.5319	2.9506	1.5319		2.5217	2.5217	2.4281	4.2571	2.4281	1.3900	3.7630	3.7630	2.1388	3.3091	2.1388	1.0884	2.7496	2.7496	2.6445	4.4364	2.6445	1.9411	4.0566	4.0566
C5	1.5319	1.5319	2.9506	2.5217		2.5217	2.4281	2.4281	4.2571	3.7630	1.3900	3.7630	2.1388	2.1388	3.3091	2.7496	1.0884	2.7496	2.6445	2.6445	4.4364	4.0566	1.9411	4.0566
C6	2.9506	1.5319	1.5319	2.5217	2.5217		4.2571	2.4281	2.4281	3.7630	3.7630	1.3900	3.3091	2.1388	2.1388	2.7496	2.7496	1.0884	4.4364	2.6445	2.6445	4.0566	4.0566	1.9411
O7	1.3900	3.7630	3.7630	2.4281	2.4281	4.2571		4.8489	4.8489	2.8095	2.8095	5.6040	1.9704	4.0177	4.0177	2.7097	2.7097	4.4274	0.9410	5.0283	5.0283	3.0847	3.0847	5.8235
O8	3.7630	1.3900	3.7630	4.2571	2.4281	2.4281	4.8489		4.8489	5.6040	2.8095	2.8095	4.0177	1.9704	4.0177	4.4274	2.7097	2.7097	5.0283	0.9410	5.0283	5.8235	3.0847	3.0847
O9	3.7630	3.7630	1.3900	2.4281	4.2571	2.4281	4.8489	4.8489		2.8095	5.6040	2.8095	4.0177	4.0177	1.9704	2.7097	4.4274	2.7097	5.0283	5.0283	0.9410	3.0847	5.8235	3.0847
O10	2.4281	4.2571	2.4281	1.3900	3.7630	3.7630	2.8095	5.6040	2.8095		4.8489	4.8489	2.7097	4.4274	2.7097	1.9704	4.0177	4.0177	3.0847	5.8235	3.0847	0.9410	5.0283	5.0283
O11	2.4281	2.4281	4.2571	3.7630	1.3900	3.7630	2.8095	2.8095	5.6040	4.8489		4.8489	2.7097	2.7097	4.4274	4.0177	1.9704	4.0177	3.0847	3.0847	5.8235	5.0283	0.9410	5.0283
O12	4.2571	2.4281	2.4281	3.7630	3.7630	1.3900	5.6040	2.8095	2.8095	4.8489	4.8489		4.4274	2.7097	2.7097	4.0177	4.0177	1.9704	5.8235	3.0847	3.0847	5.0283	5.0283	0.9410
H13	1.0884	2.7496	2.7496	2.1388	2.1388	3.3091	1.9704	4.0177	4.0177	2.7097	2.7097	4.4274		2.5283	2.5283	3.0284	3.0284	3.9451	2.7844	4.5248	4.5248	2.5307	2.5307	4.3733
H14	2.7496	1.0884	2.7496	3.3091	2.1388	2.1388	4.0177	1.9704	4.0177	4.4274	2.7097	2.7097	2.5283		2.5283	3.9450	3.0284	3.0284	4.5248	2.7844	4.5248	4.3733	2.5307	2.5307
H15	2.7496	2.7496	1.0884	2.1388	3.3091	2.1388	4.0177	4.0177	1.9704	2.7097	4.4274	2.7097	2.5283	2.5283		3.0284	3.9450	3.0284	4.5248	4.5248	2.7844	2.5307	4.3733	2.5307
H16	2.1388	3.3091	2.1388	1.0884	2.7496	2.7496	2.7097	4.4274	2.7097	1.9704	4.0177	4.0177	3.0284	3.9450	3.0284		2.5283	2.5283	2.5307	4.3733	2.5307	2.7844	4.5248	4.5248
H17	2.1388	2.1388	3.3091	2.7496	1.0884	2.7496	2.7097	2.7097	4.4274	4.0177	1.9704	4.0177	3.0284	3.0284	3.9450	2.5283		2.5283	2.5307	2.5307	4.3733	4.5248	2.7844	4.5248
H18	3.3091	2.1388	2.1388	2.7496	2.7496	1.0884	4.4274	2.7097	2.7097	4.0177	4.0177	1.9704	3.9451	3.0284	3.0284	2.5283	2.5283		4.3733	2.5307	2.5307	4.5248	4.5248	2.7844
H19	1.9411	4.0566	4.0566	2.6445	2.6445	4.4364	0.9410	5.0283	5.0283	3.0847	3.0847	5.8235	2.7844	4.5248	4.5248	2.5307	2.5307	4.3733		5.0317	5.0317	3.5883	3.5883	6.1801
H20	4.0566	1.9411	4.0566	4.4364	2.6445	2.6445	5.0283	0.9410	5.0283	5.8235	3.0847	3.0847	4.5248	2.7844	4.5248	4.3733	2.5307	2.5307	5.0317		5.0317	6.1801	3.5883	3.5883
H21	4.0566	4.0566	1.9411	2.6445	4.4364	2.6445	5.0283	5.0283	0.9410	3.0847	5.8235	3.0847	4.5248	4.5248	2.7844	2.5307	4.3733	2.5307	5.0317	5.0317		3.5883	6.1801	3.5883
H22	2.6445	4.4364	2.6445	1.9411	4.0566	4.0566	3.0847	5.8235	3.0847	0.9410	5.0283	5.0283	2.5307	4.3733	2.5307	2.7844	4.5248	4.5248	3.5883	6.1801	3.5883		5.0317	5.0317
H23	2.6445	2.6445	4.4364	4.0566	1.9411	4.0566	3.0847	3.0847	5.8235	5.0283	0.9410	5.0283	2.5307	2.5307	4.3733	4.5248	2.7844	4.5248	3.5883	3.5883	6.1801	5.0317		5.0317
H24	4.4364	2.6445	2.6445	4.0566	4.0566	1.9411	5.8235	3.0847	3.0847	5.0283	5.0283	0.9410	4.3733	2.5307	2.5307	4.5248	4.5248	2.7844	6.1801	3.5883	3.5883	5.0317	5.0317

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.784	C1	C4	O10	112.306
C1	C4	H16	108.224	C1	C5	C2	110.784
C1	C5	O11	112.306	C1	C5	H17	108.224
C1	O7	H19	111.292	C2	C5	O11	112.306
C2	C5	H17	108.224	C2	C6	C3	110.783
C2	C6	O12	112.306	C2	C6	H18	108.224
C2	O8	H20	111.292	C3	C4	O10	112.306
C3	C4	H16	108.224	C3	C6	O12	112.306
C3	C6	H18	108.224	C3	O9	H21	111.292
C4	C1	C5	110.783	C4	C1	O7	112.306
C4	C1	H13	108.224	C4	C3	C6	110.784
C4	C3	O9	112.306	C4	C3	H15	108.224
C4	O10	H22	111.292	C5	C1	O7	112.306
C5	C1	H13	108.224	C5	C2	C6	110.784
C5	C2	O8	112.306	C5	C2	H14	108.224
C5	O11	H23	111.292	C6	C2	O8	112.306
C6	C2	H14	108.224	C6	C3	O9	112.306
C6	C3	H15	108.224	C6	O12	H24	111.292
O7	C1	H13	104.655	O8	C2	H14	104.655
O9	C3	H15	104.655	O10	C4	H16	104.655
O11	C5	H17	104.655	O12	C6	H18	104.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.555
2	C	0.555
3	C	0.555
4	C	0.555
5	C	0.555
6	C	0.555
7	O	-0.869
8	O	-0.869
9	O	-0.869
10	O	-0.869
11	O	-0.869
12	O	-0.869
13	H	0.623
14	H	0.623
15	H	0.623
16	H	0.623
17	H	0.623
18	H	0.623
19	H	-0.309
20	H	-0.309
21	H	-0.309
22	H	-0.309
23	H	-0.309
24	H	-0.309

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	-86.451	0.000	0.000
y	0.000	-86.451	0.000
z	0.000	0.000	-55.100

Traceless
	x	y	z
x	-15.676	0.000	0.000
y	0.000	-15.676	0.000
z	0.000	0.000	31.351

Polar
3z²-r²	62.702
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	13.517	0.000	0.000
y	0.000	13.517	0.000
z	0.000	0.000	11.671

<r²> (average value of r²) Å²

<r²>	583.319
(<r²>)^1/2	24.152

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)