CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-686.464711
Energy at 298.15K	-686.480289
HF Energy	-686.464711
Nuclear repulsion energy	830.378209

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3828	3680	0.00
2	A_1g	3001	2886	0.00
3	A_1g	1444	1388	0.00
4	A_1g	1348	1296	0.00
5	A_1g	1230	1183	0.00
6	A_1g	1017	978	0.00
7	A_1g	455	437	0.00
8	A_1g	124	119	0.00
9	A_1u	1331	1280	0.00
10	A_1u	1054	1014	0.00
11	A_1u	320	308	0.00
12	A_1u	99	95	0.00
13	A_2g	1154	1110	0.00
14	A_2g	648	623	0.00
15	A_2g	138	133	0.00
16	A_2u	3826	3678	118.93
17	A_2u	3031	2914	188.63
18	A_2u	1444	1388	27.17
19	A_2u	1294	1244	0.08
20	A_2u	1158	1114	25.86
21	A_2u	585	562	0.42
22	A_2u	234	225	20.24
23	E_g	3825	3678	0.00
23	E_g	3825	3678	0.00
24	E_g	3007	2891	0.00
24	E_g	3007	2891	0.00
25	E_g	1425	1370	0.00
25	E_g	1425	1370	0.00
26	E_g	1389	1335	0.00
26	E_g	1389	1335	0.00
27	E_g	1209	1163	0.00
27	E_g	1209	1163	0.00
28	E_g	1173	1128	0.00
28	E_g	1173	1128	0.00
29	E_g	1045	1005	0.00
29	E_g	1045	1005	0.00
30	E_g	416	400	0.00
30	E_g	416	400	0.00
31	E_g	380	365	0.00
31	E_g	380	365	0.00
32	E_g	294	283	0.00
32	E_g	294	283	0.00
33	E_g	121	116	0.00
33	E_g	121	116	0.00
34	E_u	3826	3679	20.73
34	E_u	3826	3679	20.73
35	E_u	2994	2879	1.12
35	E_u	2994	2879	1.12
36	E_u	1424	1369	154.93
36	E_u	1424	1369	154.94
37	E_u	1364	1312	31.06
37	E_u	1364	1312	31.05
38	E_u	1209	1163	197.41
38	E_u	1209	1162	197.41
39	E_u	1167	1122	7.77
39	E_u	1167	1122	7.79
40	E_u	1011	972	236.96
40	E_u	1011	972	236.94
41	E_u	636	611	5.61
41	E_u	636	611	5.61
42	E_u	318	306	98.06
42	E_u	318	306	98.05
43	E_u	196	188	246.77
43	E_u	196	188	246.79
44	E_u	73	71	5.04
44	E_u	73	71	5.04

Unscaled Zero Point Vibrational Energy (zpe) 42880.6 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 41229.7 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 PBE1PBE/cc-pVDZ

A	B	C
0.03296	0.03296	0.01723

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.728	0.242
C2	0.000	-1.455	0.242
C3	1.260	0.728	0.242
C4	0.000	1.455	-0.242
C5	-1.260	-0.728	-0.242
C6	1.260	-0.728	-0.242
O7	-2.441	1.409	-0.078
O8	0.000	-2.819	-0.078
O9	2.441	1.409	-0.078
O10	0.000	2.819	0.078
O11	-2.441	-1.409	0.078
O12	2.441	-1.409	0.078
H13	-1.242	0.717	1.351
H14	0.000	-1.434	1.351
H15	1.242	0.717	1.351
H16	0.000	1.434	-1.351
H17	-1.242	-0.717	-1.351
H18	1.242	-0.717	-1.351
H19	-2.509	1.449	-1.041
H20	0.000	-2.897	-1.041
H21	2.509	1.449	-1.041
H22	0.000	2.897	1.041
H23	-2.509	-1.449	1.041
H24	2.509	-1.449	1.041

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		2.5202	2.5202	1.5335	1.5335	2.9501	1.4008	3.7771	3.7771	2.4471	2.4471	4.2770	1.1090	2.7367	2.7367	2.1505	2.1505	3.2991	1.9303	4.0465	4.0465	2.6333	2.6333	4.4251
C2	2.5202		2.5202	2.9501	1.5335	1.5335	3.7771	1.4008	3.7771	4.2770	2.4471	2.4471	2.7367	1.1090	2.7367	3.2991	2.1505	2.1505	4.0465	1.9303	4.0465	4.4251	2.6333	2.6333
C3	2.5202	2.5202		1.5335	2.9501	1.5335	3.7771	3.7771	1.4008	2.4471	4.2770	2.4471	2.7367	2.7367	1.1090	2.1505	3.2991	2.1505	4.0465	4.0465	1.9303	2.6333	4.4251	2.6333
C4	1.5335	2.9501	1.5335		2.5202	2.5202	2.4471	4.2770	2.4471	1.4008	3.7771	3.7771	2.1505	3.2991	2.1505	1.1090	2.7367	2.7367	2.6333	4.4251	2.6333	1.9303	4.0465	4.0465
C5	1.5335	1.5335	2.9501	2.5202		2.5202	2.4471	2.4471	4.2770	3.7771	1.4008	3.7771	2.1505	2.1505	3.2991	2.7367	1.1090	2.7367	2.6333	2.6333	4.4251	4.0465	1.9303	4.0465
C6	2.9501	1.5335	1.5335	2.5202	2.5202		4.2770	2.4471	2.4471	3.7771	3.7771	1.4008	3.2991	2.1505	2.1505	2.7367	2.7367	1.1090	4.4251	2.6333	2.6333	4.0465	4.0465	1.9303
O7	1.4008	3.7771	3.7771	2.4471	2.4471	4.2770		4.8823	4.8823	2.8231	2.8231	5.6398	1.9897	4.0107	4.0107	2.7533	2.7533	4.4393	0.9661	5.0434	5.0434	3.0699	3.0699	5.8247
O8	3.7771	1.4008	3.7771	4.2770	2.4471	2.4471	4.8823		4.8823	5.6398	2.8231	2.8231	4.0107	1.9897	4.0107	4.4393	2.7533	2.7533	5.0434	0.9661	5.0434	5.8247	3.0699	3.0699
O9	3.7771	3.7771	1.4008	2.4471	4.2770	2.4471	4.8823	4.8823		2.8231	5.6398	2.8231	4.0107	4.0107	1.9897	2.7533	4.4393	2.7533	5.0434	5.0434	0.9661	3.0699	5.8247	3.0699
O10	2.4471	4.2770	2.4471	1.4008	3.7771	3.7771	2.8231	5.6398	2.8231		4.8823	4.8823	2.7533	4.4393	2.7533	1.9897	4.0107	4.0107	3.0699	5.8247	3.0699	0.9661	5.0434	5.0434
O11	2.4471	2.4471	4.2770	3.7771	1.4008	3.7771	2.8231	2.8231	5.6398	4.8823		4.8823	2.7533	2.7533	4.4393	4.0107	1.9897	4.0107	3.0699	3.0699	5.8247	5.0434	0.9661	5.0434
O12	4.2770	2.4471	2.4471	3.7771	3.7771	1.4008	5.6398	2.8231	2.8231	4.8823	4.8823		4.4393	2.7533	2.7533	4.0107	4.0107	1.9897	5.8247	3.0699	3.0699	5.0434	5.0434	0.9661
H13	1.1090	2.7367	2.7367	2.1505	2.1505	3.2991	1.9897	4.0107	4.0107	2.7533	2.7533	4.4393		2.4838	2.4838	3.0587	3.0587	3.9402	2.8038	4.5084	4.5084	2.5284	2.5284	4.3426
H14	2.7367	1.1090	2.7367	3.2991	2.1505	2.1505	4.0107	1.9897	4.0107	4.4393	2.7533	2.7533	2.4838		2.4838	3.9402	3.0587	3.0587	4.5084	2.8038	4.5084	4.3426	2.5284	2.5284
H15	2.7367	2.7367	1.1090	2.1505	3.2991	2.1505	4.0107	4.0107	1.9897	2.7533	4.4393	2.7533	2.4838	2.4838		3.0587	3.9402	3.0587	4.5084	4.5084	2.8038	2.5284	4.3426	2.5284
H16	2.1505	3.2991	2.1505	1.1090	2.7367	2.7367	2.7533	4.4393	2.7533	1.9897	4.0107	4.0107	3.0587	3.9402	3.0587		2.4838	2.4838	2.5284	4.3426	2.5284	2.8038	4.5084	4.5084
H17	2.1505	2.1505	3.2991	2.7367	1.1090	2.7367	2.7533	2.7533	4.4393	4.0107	1.9897	4.0107	3.0587	3.0587	3.9402	2.4838		2.4838	2.5284	2.5284	4.3426	4.5084	2.8038	4.5084
H18	3.2991	2.1505	2.1505	2.7367	2.7367	1.1090	4.4393	2.7533	2.7533	4.0107	4.0107	1.9897	3.9402	3.0587	3.0587	2.4838	2.4838		4.3426	2.5284	2.5284	4.5084	4.5084	2.8038
H19	1.9303	4.0465	4.0465	2.6333	2.6333	4.4251	0.9661	5.0434	5.0434	3.0699	3.0699	5.8247	2.8038	4.5084	4.5084	2.5284	2.5284	4.3426		5.0185	5.0185	3.5675	3.5675	6.1573
H20	4.0465	1.9303	4.0465	4.4251	2.6333	2.6333	5.0434	0.9661	5.0434	5.8247	3.0699	3.0699	4.5084	2.8038	4.5084	4.3426	2.5284	2.5284	5.0185		5.0185	6.1573	3.5675	3.5675
H21	4.0465	4.0465	1.9303	2.6333	4.4251	2.6333	5.0434	5.0434	0.9661	3.0699	5.8247	3.0699	4.5084	4.5084	2.8038	2.5284	4.3426	2.5284	5.0185	5.0185		3.5675	6.1573	3.5675
H22	2.6333	4.4251	2.6333	1.9303	4.0465	4.0465	3.0699	5.8247	3.0699	0.9661	5.0434	5.0434	2.5284	4.3426	2.5284	2.8038	4.5084	4.5084	3.5675	6.1573	3.5675		5.0185	5.0185
H23	2.6333	2.6333	4.4251	4.0465	1.9303	4.0465	3.0699	3.0699	5.8247	5.0434	0.9661	5.0434	2.5284	2.5284	4.3426	4.5084	2.8038	4.5084	3.5675	3.5675	6.1573	5.0185		5.0185
H24	4.4251	2.6333	2.6333	4.0465	4.0465	1.9303	5.8247	3.0699	3.0699	5.0434	5.0434	0.9661	4.3426	2.5284	2.5284	4.5084	4.5084	2.8038	6.1573	3.5675	3.5675	5.0185	5.0185

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.514	C1	C4	O10	112.940
C1	C4	H16	107.861	C1	C5	C2	110.514
C1	C5	O11	112.940	C1	C5	H17	107.861
C1	O7	H19	107.869	C2	C5	O11	112.940
C2	C5	H17	107.861	C2	C6	C3	110.514
C2	C6	O12	112.940	C2	C6	H18	107.861
C2	O8	H20	107.869	C3	C4	O10	112.940
C3	C4	H16	107.861	C3	C6	O12	112.940
C3	C6	H18	107.861	C3	O9	H21	107.869
C4	C1	C5	110.514	C4	C1	O7	112.940
C4	C1	H13	107.861	C4	C3	C6	110.514
C4	C3	O9	112.940	C4	C3	H15	107.861
C4	O10	H22	107.869	C5	C1	O7	112.940
C5	C1	H13	107.861	C5	C2	C6	110.514
C5	C2	O8	112.940	C5	C2	H14	107.861
C5	O11	H23	107.869	C6	C2	O8	112.940
C6	C2	H14	107.861	C6	C3	O9	112.940
C6	C3	H15	107.861	C6	O12	H24	107.869
O7	C1	H13	104.288	O8	C2	H14	104.288
O9	C3	H15	104.288	O10	C4	H16	104.288
O11	C5	H17	104.288	O12	C6	H18	104.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.102
2	C	0.102
3	C	0.102
4	C	0.102
5	C	0.102
6	C	0.102
7	O	-0.251
8	O	-0.251
9	O	-0.251
10	O	-0.251
11	O	-0.251
12	O	-0.251
13	H	0.005
14	H	0.005
15	H	0.005
16	H	0.005
17	H	0.005
18	H	0.005
19	H	0.144
20	H	0.144
21	H	0.144
22	H	0.144
23	H	0.144
24	H	0.144

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	-82.126	0.000	0.000
y	0.000	-82.126	0.000
z	0.000	0.000	-56.129

Traceless
	x	y	z
x	-12.999	0.000	0.000
y	0.000	-12.999	0.000
z	0.000	0.000	25.997

Polar
3z²-r²	51.995
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	12.325	0.000	0.000
y	0.000	12.325	-0.000
z	0.000	-0.000	11.697

<r²> (average value of r²) Å²

<r²>	586.052
(<r²>)^1/2	24.209

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: PBE1PBE/cc-pVDZ

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: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)