CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-686.530460
Energy at 298.15K
HF Energy	-686.530460
Nuclear repulsion energy	822.188349

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3645	3607	0.00
2	A_1g	2921	2891	0.00
3	A_1g	1412	1397	0.00
4	A_1g	1320	1306	0.00
5	A_1g	1144	1132	0.00
6	A_1g	978	968	0.00
7	A_1g	430	425	0.00
8	A_1g	117	115	0.00
9	A_1u	1282	1269	0.00
10	A_1u	967	957	0.00
11	A_1u	320	316	0.00
12	A_1u	77i	76i	0.00
13	A_2g	1139	1127	0.00
14	A_2g	620	614	0.00
15	A_2g	67	66	0.00
16	A_2u	3644	3606	19.60
17	A_2u	2952	2922	199.57
18	A_2u	1418	1403	28.52
19	A_2u	1252	1239	4.88
20	A_2u	1097	1085	23.13
21	A_2u	556	550	0.62
22	A_2u	221	218	21.88
23	E_g	3644	3606	0.00
23	E_g	3644	3606	0.00
24	E_g	2926	2896	0.00
24	E_g	2926	2896	0.00
25	E_g	1401	1386	0.00
25	E_g	1401	1386	0.00
26	E_g	1336	1322	0.00
26	E_g	1336	1322	0.00
27	E_g	1188	1175	0.00
27	E_g	1188	1175	0.00
28	E_g	1096	1085	0.00
28	E_g	1096	1085	0.00
29	E_g	976	966	0.00
29	E_g	976	966	0.00
30	E_g	403	399	0.00
30	E_g	403	399	0.00
31	E_g	359	355	0.00
31	E_g	359	355	0.00
32	E_g	292	289	0.00
32	E_g	292	289	0.00
33	E_g	46	46	0.00
33	E_g	46	46	0.00
34	E_u	3645	3607	18.07
34	E_u	3645	3607	18.07
35	E_u	2913	2883	0.79
35	E_u	2913	2883	0.79
36	E_u	1395	1380	123.24
36	E_u	1395	1380	123.24
37	E_u	1331	1317	42.66
37	E_u	1331	1317	42.65
38	E_u	1170	1158	138.97
38	E_u	1170	1158	138.97
39	E_u	1106	1094	101.39
39	E_u	1106	1094	101.39
40	E_u	956	946	239.51
40	E_u	956	946	239.50
41	E_u	615	608	9.38
41	E_u	615	608	9.38
42	E_u	308	305	117.29
42	E_u	308	305	117.29
43	E_u	163	161	256.86
43	E_u	163	161	256.87
44	E_u	69	68	9.64
44	E_u	69	68	9.64

Unscaled Zero Point Vibrational Energy (zpe) 41050.1 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 40623.2 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 PBEPBEultrafine/6-311G*

A	B	C
0.03230	0.03230	0.01686

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.270	0.733	0.249
C2	0.000	-1.466	0.249
C3	1.270	0.733	0.249
C4	0.000	1.466	-0.249
C5	-1.270	-0.733	-0.249
C6	1.270	-0.733	-0.249
O7	-2.468	1.425	-0.050
O8	0.000	-2.850	-0.050
O9	2.468	1.425	-0.050
O10	0.000	2.850	0.050
O11	-2.468	-1.425	0.050
O12	2.468	-1.425	0.050
H13	-1.246	0.719	1.358
H14	0.000	-1.439	1.358
H15	1.246	0.719	1.358
H16	0.000	1.439	-1.358
H17	-1.246	-0.719	-1.358
H18	1.246	-0.719	-1.358
H19	-2.556	1.476	-1.019
H20	0.000	-2.951	-1.019
H21	2.556	1.476	-1.019
H22	0.000	2.951	1.019
H23	-2.556	-1.476	1.019
H24	2.556	-1.476	1.019

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		2.5390	2.5390	1.5481	1.5481	2.9737	1.4164	3.8132	3.8132	2.4767	2.4767	4.3208	1.1096	2.7491	2.7491	2.1660	2.1660	3.3194	1.9532	4.0981	4.0981	2.6696	2.6696	4.4840
C2	2.5390		2.5390	2.9737	1.5481	1.5481	3.8132	1.4164	3.8132	4.3208	2.4767	2.4767	2.7491	1.1096	2.7491	3.3194	2.1660	2.1660	4.0981	1.9532	4.0981	4.4840	2.6696	2.6696
C3	2.5390	2.5390		1.5481	2.9737	1.5481	3.8132	3.8132	1.4164	2.4767	4.3208	2.4767	2.7491	2.7491	1.1096	2.1660	3.3194	2.1660	4.0981	4.0981	1.9532	2.6696	4.4840	2.6696
C4	1.5481	2.9737	1.5481		2.5390	2.5390	2.4767	4.3208	2.4767	1.4164	3.8132	3.8132	2.1660	3.3194	2.1660	1.1096	2.7491	2.7491	2.6696	4.4840	2.6696	1.9532	4.0981	4.0981
C5	1.5481	1.5481	2.9737	2.5390		2.5390	2.4767	2.4767	4.3208	3.8132	1.4164	3.8132	2.1660	2.1660	3.3194	2.7491	1.1096	2.7491	2.6696	2.6696	4.4840	4.0981	1.9532	4.0981
C6	2.9737	1.5481	1.5481	2.5390	2.5390		4.3208	2.4767	2.4767	3.8132	3.8132	1.4164	3.3194	2.1660	2.1660	2.7491	2.7491	1.1096	4.4840	2.6696	2.6696	4.0981	4.0981	1.9532
O7	1.4164	3.8132	3.8132	2.4767	2.4767	4.3208		4.9369	4.9369	2.8521	2.8521	5.7015	1.9941	4.0346	4.0346	2.7935	2.7935	4.4838	0.9743	5.1173	5.1173	3.0930	3.0930	5.8995
O8	3.8132	1.4164	3.8132	4.3208	2.4767	2.4767	4.9369		4.9369	5.7015	2.8521	2.8521	4.0346	1.9941	4.0346	4.4838	2.7935	2.7935	5.1173	0.9743	5.1173	5.8995	3.0930	3.0930
O9	3.8132	3.8132	1.4164	2.4767	4.3208	2.4767	4.9369	4.9369		2.8521	5.7015	2.8521	4.0346	4.0346	1.9941	2.7935	4.4838	2.7935	5.1173	5.1173	0.9743	3.0930	5.8995	3.0930
O10	2.4767	4.3208	2.4767	1.4164	3.8132	3.8132	2.8521	5.7015	2.8521		4.9369	4.9369	2.7935	4.4838	2.7935	1.9941	4.0346	4.0346	3.0930	5.8995	3.0930	0.9743	5.1173	5.1173
O11	2.4767	2.4767	4.3208	3.8132	1.4164	3.8132	2.8521	2.8521	5.7015	4.9369		4.9369	2.7935	2.7935	4.4838	4.0346	1.9941	4.0346	3.0930	3.0930	5.8995	5.1173	0.9743	5.1173
O12	4.3208	2.4767	2.4767	3.8132	3.8132	1.4164	5.7015	2.8521	2.8521	4.9369	4.9369		4.4838	2.7935	2.7935	4.0346	4.0346	1.9941	5.8995	3.0930	3.0930	5.1173	5.1173	0.9743
H13	1.1096	2.7491	2.7491	2.1660	2.1660	3.3194	1.9941	4.0346	4.0346	2.7935	2.7935	4.4838		2.4917	2.4917	3.0736	3.0736	3.9567	2.8180	4.5474	4.5474	2.5786	2.5786	4.4030
H14	2.7491	1.1096	2.7491	3.3194	2.1660	2.1660	4.0346	1.9941	4.0346	4.4838	2.7935	2.7935	2.4917		2.4917	3.9567	3.0736	3.0736	4.5474	2.8180	4.5474	4.4030	2.5786	2.5786
H15	2.7491	2.7491	1.1096	2.1660	3.3194	2.1660	4.0346	4.0346	1.9941	2.7935	4.4838	2.7935	2.4917	2.4917		3.0736	3.9567	3.0736	4.5474	4.5474	2.8180	2.5786	4.4030	2.5786
H16	2.1660	3.3194	2.1660	1.1096	2.7491	2.7491	2.7935	4.4838	2.7935	1.9941	4.0346	4.0346	3.0736	3.9567	3.0736		2.4917	2.4917	2.5786	4.4030	2.5786	2.8180	4.5474	4.5474
H17	2.1660	2.1660	3.3194	2.7491	1.1096	2.7491	2.7935	2.7935	4.4838	4.0346	1.9941	4.0346	3.0736	3.0736	3.9567	2.4917		2.4917	2.5786	2.5786	4.4030	4.5474	2.8180	4.5474
H18	3.3194	2.1660	2.1660	2.7491	2.7491	1.1096	4.4838	2.7935	2.7935	4.0346	4.0346	1.9941	3.9567	3.0736	3.0736	2.4917	2.4917		4.4030	2.5786	2.5786	4.5474	4.5474	2.8180
H19	1.9532	4.0981	4.0981	2.6696	2.6696	4.4840	0.9743	5.1173	5.1173	3.0930	3.0930	5.8995	2.8180	4.5474	4.5474	2.5786	2.5786	4.4030		5.1119	5.1119	3.5871	3.5871	6.2450
H20	4.0981	1.9532	4.0981	4.4840	2.6696	2.6696	5.1173	0.9743	5.1173	5.8995	3.0930	3.0930	4.5474	2.8180	4.5474	4.4030	2.5786	2.5786	5.1119		5.1119	6.2450	3.5871	3.5871
H21	4.0981	4.0981	1.9532	2.6696	4.4840	2.6696	5.1173	5.1173	0.9743	3.0930	5.8995	3.0930	4.5474	4.5474	2.8180	2.5786	4.4030	2.5786	5.1119	5.1119		3.5871	6.2450	3.5871
H22	2.6696	4.4840	2.6696	1.9532	4.0981	4.0981	3.0930	5.8995	3.0930	0.9743	5.1173	5.1173	2.5786	4.4030	2.5786	2.8180	4.5474	4.5474	3.5871	6.2450	3.5871		5.1119	5.1119
H23	2.6696	2.6696	4.4840	4.0981	1.9532	4.0981	3.0930	3.0930	5.8995	5.1173	0.9743	5.1173	2.5786	2.5786	4.4030	4.5474	2.8180	4.5474	3.5871	3.5871	6.2450	5.1119		5.1119
H24	4.4840	2.6696	2.6696	4.0981	4.0981	1.9532	5.8995	3.0930	3.0930	5.1173	5.1173	0.9743	4.4030	2.5786	2.5786	4.5474	4.5474	2.8180	6.2450	3.5871	3.5871	5.1119	5.1119

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.182	C1	C4	O10	113.259
C1	C4	H16	108.041	C1	C5	C2	110.182
C1	C5	O11	113.259	C1	C5	H17	108.042
C1	O7	H19	108.149	C2	C5	O11	113.259
C2	C5	H17	108.041	C2	C6	C3	110.182
C2	C6	O12	113.259	C2	C6	H18	108.041
C2	O8	H20	108.149	C3	C4	O10	113.259
C3	C4	H16	108.041	C3	C6	O12	113.259
C3	C6	H18	108.042	C3	O9	H21	108.149
C4	C1	C5	110.182	C4	C1	O7	113.259
C4	C1	H13	108.041	C4	C3	C6	110.182
C4	C3	O9	113.259	C4	C3	H15	108.041
C4	O10	H22	108.149	C5	C1	O7	113.259
C5	C1	H13	108.042	C5	C2	C6	110.182
C5	C2	O8	113.259	C5	C2	H14	108.041
C5	O11	H23	108.149	C6	C2	O8	113.259
C6	C2	H14	108.041	C6	C3	O9	113.259
C6	C3	H15	108.042	C6	O12	H24	108.149
O7	C1	H13	103.604	O8	C2	H14	103.604
O9	C3	H15	103.604	O10	C4	H16	103.604
O11	C5	H17	103.604	O12	C6	H18	103.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	-0.064
3	C	-0.064
4	C	-0.064
5	C	-0.064
6	C	-0.064
7	O	-0.484
8	O	-0.484
9	O	-0.484
10	O	-0.484
11	O	-0.484
12	O	-0.484
13	H	0.180
14	H	0.180
15	H	0.180
16	H	0.180
17	H	0.180
18	H	0.180
19	H	0.368
20	H	0.368
21	H	0.368
22	H	0.368
23	H	0.368
24	H	0.368

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	-84.154	0.000	0.000
y	0.000	-84.154	0.000
z	0.000	0.000	-57.207

Traceless
	x	y	z
x	-13.473	0.000	0.000
y	0.000	-13.473	0.000
z	0.000	0.000	26.947

Polar
3z²-r²	53.893
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	13.669	0.000	0.000
y	0.000	13.669	0.000
z	0.000	0.000	12.371

<r²> (average value of r²) Å²

<r²>	598.603
(<r²>)^1/2	24.466

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: PBEPBEultrafine/6-311G*

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: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)