CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-687.118312
Energy at 298.15K
HF Energy	-687.118312
Nuclear repulsion energy	824.437021

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3729	3572	0.00
2	A_1g	3003	2877	0.00
3	A_1g	1464	1402	0.00
4	A_1g	1357	1300	0.00
5	A_1g	1186	1136	0.00
6	A_1g	1015	972	0.00
7	A_1g	442	423	0.00
8	A_1g	121	116	0.00
9	A_1u	1350	1293	0.00
10	A_1u	1013	971	0.00
11	A_1u	323	310	0.00
12	A_1u	17i	16i	0.00
13	A_2g	1189	1139	0.00
14	A_2g	644	617	0.00
15	A_2g	69	66	0.00
16	A_2u	3727	3571	55.54
17	A_2u	3033	2905	196.98
18	A_2u	1463	1401	24.63
19	A_2u	1292	1238	1.05
20	A_2u	1139	1091	27.46
21	A_2u	574	549	0.28
22	A_2u	235	225	23.27
23	E_g	3727	3571	0.00
23	E_g	3727	3571	0.00
24	E_g	3007	2881	0.00
24	E_g	3007	2881	0.00
25	E_g	1445	1384	0.00
25	E_g	1445	1384	0.00
26	E_g	1400	1341	0.00
26	E_g	1400	1341	0.00
27	E_g	1223	1171	0.00
27	E_g	1223	1171	0.00
28	E_g	1144	1095	0.00
28	E_g	1144	1095	0.00
29	E_g	1012	969	0.00
29	E_g	1012	969	0.00
30	E_g	415	397	0.00
30	E_g	415	397	0.00
31	E_g	378	362	0.00
31	E_g	378	362	0.00
32	E_g	297	284	0.00
32	E_g	297	284	0.00
33	E_g	81	77	0.00
33	E_g	81	77	0.00
34	E_u	3728	3571	16.70
34	E_u	3728	3571	16.70
35	E_u	2995	2869	0.38
35	E_u	2995	2869	0.38
36	E_u	1445	1384	126.67
36	E_u	1445	1384	126.67
37	E_u	1381	1323	64.19
37	E_u	1381	1323	64.18
38	E_u	1208	1157	115.47
38	E_u	1208	1157	115.47
39	E_u	1148	1100	100.43
39	E_u	1148	1100	100.45
40	E_u	993	951	244.46
40	E_u	993	951	244.44
41	E_u	636	610	6.76
41	E_u	636	610	6.76
42	E_u	312	299	93.29
42	E_u	312	299	93.29
43	E_u	168	161	273.16
43	E_u	168	161	273.17
44	E_u	72	69	13.82
44	E_u	72	69	13.82

Unscaled Zero Point Vibrational Energy (zpe) 42386.8 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 40606.5 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 B3LYPultrafine/6-31G*

A	B	C
0.03246	0.03246	0.01696

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.269	0.733	0.245
C2	0.000	-1.466	0.245
C3	1.269	0.733	0.245
C4	0.000	1.466	-0.245
C5	-1.269	-0.733	-0.245
C6	1.269	-0.733	-0.245
O7	-2.460	1.420	-0.075
O8	0.000	-2.841	-0.075
O9	2.460	1.420	-0.075
O10	0.000	2.841	0.075
O11	-2.460	-1.420	0.075
O12	2.460	-1.420	0.075
H13	-1.255	0.724	1.347
H14	0.000	-1.449	1.347
H15	1.255	0.724	1.347
H16	0.000	1.449	-1.347
H17	-1.255	-0.724	-1.347
H18	1.255	-0.724	-1.347
H19	-2.538	1.465	-1.042
H20	0.000	-2.930	-1.042
H21	2.538	1.465	-1.042
H22	0.000	2.930	1.042
H23	-2.538	-1.465	1.042
H24	2.538	-1.465	1.042

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		2.5388	2.5388	1.5458	1.5458	2.9724	1.4116	3.8058	3.8058	2.4664	2.4664	4.3098	1.1020	2.7542	2.7542	2.1590	2.1590	3.3215	1.9497	4.0850	4.0850	2.6597	2.6597	4.4676
C2	2.5388		2.5388	2.9724	1.5458	1.5458	3.8058	1.4116	3.8058	4.3098	2.4664	2.4664	2.7542	1.1020	2.7542	3.3215	2.1590	2.1590	4.0850	1.9497	4.0850	4.4676	2.6597	2.6597
C3	2.5388	2.5388		1.5458	2.9724	1.5458	3.8058	3.8058	1.4116	2.4664	4.3098	2.4664	2.7542	2.7542	1.1020	2.1590	3.3215	2.1590	4.0850	4.0850	1.9497	2.6597	4.4676	2.6597
C4	1.5458	2.9724	1.5458		2.5388	2.5388	2.4664	4.3098	2.4664	1.4116	3.8058	3.8058	2.1590	3.3215	2.1590	1.1020	2.7542	2.7542	2.6597	4.4676	2.6597	1.9497	4.0850	4.0850
C5	1.5458	1.5458	2.9724	2.5388		2.5388	2.4664	2.4664	4.3098	3.8058	1.4116	3.8058	2.1590	2.1590	3.3215	2.7542	1.1020	2.7542	2.6597	2.6597	4.4676	4.0850	1.9497	4.0850
C6	2.9724	1.5458	1.5458	2.5388	2.5388		4.3098	2.4664	2.4664	3.8058	3.8058	1.4116	3.3215	2.1590	2.1590	2.7542	2.7542	1.1020	4.4676	2.6597	2.6597	4.0850	4.0850	1.9497
O7	1.4116	3.8058	3.8058	2.4664	2.4664	4.3098		4.9201	4.9201	2.8446	2.8446	5.6832	1.9898	4.0382	4.0382	2.7699	2.7699	4.4743	0.9709	5.0907	5.0907	3.0949	3.0949	5.8780
O8	3.8058	1.4116	3.8058	4.3098	2.4664	2.4664	4.9201		4.9201	5.6832	2.8446	2.8446	4.0382	1.9898	4.0382	4.4743	2.7699	2.7699	5.0907	0.9709	5.0907	5.8780	3.0949	3.0949
O9	3.8058	3.8058	1.4116	2.4664	4.3098	2.4664	4.9201	4.9201		2.8446	5.6832	2.8446	4.0382	4.0382	1.9898	2.7699	4.4743	2.7699	5.0907	5.0907	0.9709	3.0949	5.8780	3.0949
O10	2.4664	4.3098	2.4664	1.4116	3.8058	3.8058	2.8446	5.6832	2.8446		4.9201	4.9201	2.7699	4.4743	2.7699	1.9898	4.0382	4.0382	3.0949	5.8780	3.0949	0.9709	5.0907	5.0907
O11	2.4664	2.4664	4.3098	3.8058	1.4116	3.8058	2.8446	2.8446	5.6832	4.9201		4.9201	2.7699	2.7699	4.4743	4.0382	1.9898	4.0382	3.0949	3.0949	5.8780	5.0907	0.9709	5.0907
O12	4.3098	2.4664	2.4664	3.8058	3.8058	1.4116	5.6832	2.8446	2.8446	4.9201	4.9201		4.4743	2.7699	2.7699	4.0382	4.0382	1.9898	5.8780	3.0949	3.0949	5.0907	5.0907	0.9709
H13	1.1020	2.7542	2.7542	2.1590	2.1590	3.3215	1.9898	4.0382	4.0382	2.7699	2.7699	4.4743		2.5096	2.5096	3.0595	3.0595	3.9571	2.8109	4.5430	4.5430	2.5562	2.5562	4.3900
H14	2.7542	1.1020	2.7542	3.3215	2.1590	2.1590	4.0382	1.9898	4.0382	4.4743	2.7699	2.7699	2.5096		2.5096	3.9571	3.0595	3.0595	4.5430	2.8109	4.5430	4.3900	2.5562	2.5562
H15	2.7542	2.7542	1.1020	2.1590	3.3215	2.1590	4.0382	4.0382	1.9898	2.7699	4.4743	2.7699	2.5096	2.5096		3.0595	3.9571	3.0595	4.5430	4.5430	2.8109	2.5562	4.3900	2.5562
H16	2.1590	3.3215	2.1590	1.1020	2.7542	2.7542	2.7699	4.4743	2.7699	1.9898	4.0382	4.0382	3.0595	3.9571	3.0595		2.5096	2.5096	2.5562	4.3900	2.5562	2.8109	4.5430	4.5430
H17	2.1590	2.1590	3.3215	2.7542	1.1020	2.7542	2.7699	2.7699	4.4743	4.0382	1.9898	4.0382	3.0595	3.0595	3.9571	2.5096		2.5096	2.5562	2.5562	4.3900	4.5430	2.8109	4.5430
H18	3.3215	2.1590	2.1590	2.7542	2.7542	1.1020	4.4743	2.7699	2.7699	4.0382	4.0382	1.9898	3.9571	3.0595	3.0595	2.5096	2.5096		4.3900	2.5562	2.5562	4.5430	4.5430	2.8109
H19	1.9497	4.0850	4.0850	2.6597	2.6597	4.4676	0.9709	5.0907	5.0907	3.0949	3.0949	5.8780	2.8109	4.5430	4.5430	2.5562	2.5562	4.3900		5.0755	5.0755	3.5953	3.5953	6.2199
H20	4.0850	1.9497	4.0850	4.4676	2.6597	2.6597	5.0907	0.9709	5.0907	5.8780	3.0949	3.0949	4.5430	2.8109	4.5430	4.3900	2.5562	2.5562	5.0755		5.0755	6.2199	3.5953	3.5953
H21	4.0850	4.0850	1.9497	2.6597	4.4676	2.6597	5.0907	5.0907	0.9709	3.0949	5.8780	3.0949	4.5430	4.5430	2.8109	2.5562	4.3900	2.5562	5.0755	5.0755		3.5953	6.2199	3.5953
H22	2.6597	4.4676	2.6597	1.9497	4.0850	4.0850	3.0949	5.8780	3.0949	0.9709	5.0907	5.0907	2.5562	4.3900	2.5562	2.8109	4.5430	4.5430	3.5953	6.2199	3.5953		5.0755	5.0755
H23	2.6597	2.6597	4.4676	4.0850	1.9497	4.0850	3.0949	3.0949	5.8780	5.0907	0.9709	5.0907	2.5562	2.5562	4.3900	4.5430	2.8109	4.5430	3.5953	3.5953	6.2199	5.0755		5.0755
H24	4.4676	2.6597	2.6597	4.0850	4.0850	1.9497	5.8780	3.0949	3.0949	5.0907	5.0907	0.9709	4.3900	2.5562	2.5562	4.5430	4.5430	2.8109	6.2199	3.5953	3.5953	5.0755	5.0755

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.408	C1	C4	O10	112.936
C1	C4	H16	108.078	C1	C5	C2	110.408
C1	C5	O11	112.936	C1	C5	H17	108.078
C1	O7	H19	108.416	C2	C5	O11	112.936
C2	C5	H17	108.078	C2	C6	C3	110.408
C2	C6	O12	112.936	C2	C6	H18	108.078
C2	O8	H20	108.416	C3	C4	O10	112.936
C3	C4	H16	108.078	C3	C6	O12	112.936
C3	C6	H18	108.078	C3	O9	H21	108.416
C4	C1	C5	110.408	C4	C1	O7	112.936
C4	C1	H13	108.078	C4	C3	C6	110.408
C4	C3	O9	112.936	C4	C3	H15	108.078
C4	O10	H22	108.416	C5	C1	O7	112.936
C5	C1	H13	108.078	C5	C2	C6	110.408
C5	C2	O8	112.936	C5	C2	H14	108.078
C5	O11	H23	108.416	C6	C2	O8	112.936
C6	C2	H14	108.078	C6	C3	O9	112.936
C6	C3	H15	108.078	C6	O12	H24	108.416
O7	C1	H13	103.989	O8	C2	H14	103.989
O9	C3	H15	103.989	O10	C4	H16	103.989
O11	C5	H17	103.989	O12	C6	H18	103.989

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.098
2	C	0.098
3	C	0.098
4	C	0.098
5	C	0.098
6	C	0.098
7	O	-0.602
8	O	-0.602
9	O	-0.602
10	O	-0.602
11	O	-0.602
12	O	-0.602
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.112
17	H	0.112
18	H	0.112
19	H	0.391
20	H	0.391
21	H	0.391
22	H	0.391
23	H	0.391
24	H	0.391

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	-83.661	0.000	0.000
y	0.000	-83.661	0.000
z	0.000	0.000	-55.736

Traceless
	x	y	z
x	-13.962	0.000	0.000
y	0.000	-13.962	0.000
z	0.000	0.000	27.925

Polar
3z²-r²	55.849
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	12.249	0.000	0.000
y	0.000	12.250	0.000
z	0.000	0.000	11.389

<r²> (average value of r²) Å²

<r²>	595.063
(<r²>)^1/2	24.394

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)