CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-686.027383
Energy at 298.15K
HF Energy	-685.596567
Nuclear repulsion energy	816.915377

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3645	3645	0.00
2	A_1g	3053	3053	0.00
3	A_1g	1452	1452	0.00
4	A_1g	1351	1351	0.00
5	A_1g	1153	1153	0.00
6	A_1g	1013	1013	0.00
7	A_1g	440	440	0.00
8	A_1g	122	122	0.00
9	A_1u	1365	1365	0.00
10	A_1u	1033	1033	0.00
11	A_1u	340	340	0.00
12	A_1u	92	92	0.00
13	A_2g	1218	1218	0.00
14	A_2g	630	630	0.00
15	A_2g	158i	158i	0.00
16	A_2u	3644	3644	22.35
17	A_2u	3086	3086	137.49
18	A_2u	1459	1459	31.36
19	A_2u	1292	1292	0.95
20	A_2u	1091	1091	25.46
21	A_2u	565	565	0.09
22	A_2u	229	229	31.33
23	E_g	3644	3644	0.00
23	E_g	3644	3644	0.00
24	E_g	3061	3061	0.00
24	E_g	3061	3061	0.00
25	E_g	1437	1437	0.00
25	E_g	1437	1437	0.00
26	E_g	1410	1410	0.00
26	E_g	1410	1410	0.00
27	E_g	1228	1228	0.00
27	E_g	1228	1228	0.00
28	E_g	1120	1120	0.00
28	E_g	1120	1120	0.00
29	E_g	978	978	0.00
29	E_g	978	978	0.00
30	E_g	409	409	0.00
30	E_g	409	409	0.00
31	E_g	375	375	0.00
31	E_g	375	375	0.00
32	E_g	312	312	0.00
32	E_g	312	312	0.00
33	E_g	85	85	0.00
33	E_g	85	85	0.00
34	E_u	3644	3644	37.00
34	E_u	3644	3644	36.98
35	E_u	3047	3047	0.60
35	E_u	3047	3047	0.60
36	E_u	1432	1432	43.23
36	E_u	1432	1432	43.23
37	E_u	1391	1391	57.48
37	E_u	1391	1391	57.48
38	E_u	1209	1209	104.96
38	E_u	1209	1209	104.98
39	E_u	1129	1129	60.09
39	E_u	1129	1129	60.09
40	E_u	955	955	300.08
40	E_u	955	955	300.07
41	E_u	632	632	7.71
41	E_u	632	632	7.71
42	E_u	303	303	97.55
42	E_u	303	303	97.58
43	E_u	127	127	378.16
43	E_u	127	127	378.13
44	E_u	72	72	34.55
44	E_u	72	72	34.47

Unscaled Zero Point Vibrational Energy (zpe) 42054.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42054.0 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 B2PLYP/6-31G

A	B	C
0.03192	0.03192	0.01666

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	0.729	0.256
C2	0.000	-1.459	0.256
C3	1.263	0.729	0.256
C4	0.000	1.459	-0.256
C5	-1.263	-0.729	-0.256
C6	1.263	-0.729	-0.256
O7	-2.486	1.435	-0.047
O8	0.000	-2.871	-0.047
O9	2.486	1.435	-0.047
O10	0.000	2.871	0.047
O11	-2.486	-1.435	0.047
O12	2.486	-1.435	0.047
H13	-1.246	0.719	1.354
H14	0.000	-1.438	1.354
H15	1.246	0.719	1.354
H16	0.000	1.438	-1.354
H17	-1.246	-0.719	-1.354
H18	1.246	-0.719	-1.354
H19	-2.616	1.511	-1.013
H20	0.000	-3.021	-1.013
H21	2.616	1.511	-1.013
H22	0.000	3.021	1.013
H23	-2.616	-1.511	1.013
H24	2.616	-1.511	1.013

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		2.5266	2.5266	1.5458	1.5458	2.9620	1.4440	3.8272	3.8272	2.4950	2.4950	4.3344	1.0984	2.7388	2.7388	2.1657	2.1657	3.3143	2.0128	4.1561	4.1561	2.7244	2.7244	4.5435
C2	2.5266		2.5266	2.9620	1.5458	1.5458	3.8272	1.4440	3.8272	4.3344	2.4950	2.4950	2.7388	1.0984	2.7388	3.3143	2.1657	2.1657	4.1561	2.0128	4.1561	4.5435	2.7244	2.7244
C3	2.5266	2.5266		1.5458	2.9620	1.5458	3.8272	3.8272	1.4440	2.4950	4.3344	2.4950	2.7388	2.7388	1.0984	2.1657	3.3143	2.1657	4.1561	4.1561	2.0128	2.7244	4.5435	2.7244
C4	1.5458	2.9620	1.5458		2.5266	2.5266	2.4950	4.3344	2.4950	1.4440	3.8272	3.8272	2.1657	3.3143	2.1657	1.0984	2.7388	2.7388	2.7244	4.5435	2.7244	2.0128	4.1561	4.1561
C5	1.5458	1.5458	2.9620	2.5266		2.5266	2.4950	2.4950	4.3344	3.8272	1.4440	3.8272	2.1657	2.1657	3.3143	2.7388	1.0984	2.7388	2.7244	2.7244	4.5435	4.1561	2.0128	4.1561
C6	2.9620	1.5458	1.5458	2.5266	2.5266		4.3344	2.4950	2.4950	3.8272	3.8272	1.4440	3.3143	2.1657	2.1657	2.7388	2.7388	1.0984	4.5435	2.7244	2.7244	4.1561	4.1561	2.0128
O7	1.4440	3.8272	3.8272	2.4950	2.4950	4.3344		4.9722	4.9722	2.8722	2.8722	5.7421	2.0034	4.0497	4.0497	2.8089	2.8089	4.5030	0.9781	5.1938	5.1938	3.1335	3.1335	5.9865
O8	3.8272	1.4440	3.8272	4.3344	2.4950	2.4950	4.9722		4.9722	5.7421	2.8722	2.8722	4.0497	2.0034	4.0497	4.5030	2.8089	2.8089	5.1938	0.9781	5.1938	5.9865	3.1335	3.1335
O9	3.8272	3.8272	1.4440	2.4950	4.3344	2.4950	4.9722	4.9722		2.8722	5.7421	2.8722	4.0497	4.0497	2.0034	2.8089	4.5030	2.8089	5.1938	5.1938	0.9781	3.1335	5.9865	3.1335
O10	2.4950	4.3344	2.4950	1.4440	3.8272	3.8272	2.8722	5.7421	2.8722		4.9722	4.9722	2.8089	4.5030	2.8089	2.0034	4.0497	4.0497	3.1335	5.9865	3.1335	0.9781	5.1938	5.1938
O11	2.4950	2.4950	4.3344	3.8272	1.4440	3.8272	2.8722	2.8722	5.7421	4.9722		4.9722	2.8089	2.8089	4.5030	4.0497	2.0034	4.0497	3.1335	3.1335	5.9865	5.1938	0.9781	5.1938
O12	4.3344	2.4950	2.4950	3.8272	3.8272	1.4440	5.7421	2.8722	2.8722	4.9722	4.9722		4.5030	2.8089	2.8089	4.0497	4.0497	2.0034	5.9865	3.1335	3.1335	5.1938	5.1938	0.9781
H13	1.0984	2.7388	2.7388	2.1657	2.1657	3.3143	2.0034	4.0497	4.0497	2.8089	2.8089	4.5030		2.4912	2.4912	3.0664	3.0664	3.9508	2.8476	4.5984	4.5984	2.6396	2.6396	4.4726
H14	2.7388	1.0984	2.7388	3.3143	2.1657	2.1657	4.0497	2.0034	4.0497	4.5030	2.8089	2.8089	2.4912		2.4912	3.9508	3.0664	3.0664	4.5984	2.8476	4.5984	4.4726	2.6396	2.6396
H15	2.7388	2.7388	1.0984	2.1657	3.3143	2.1657	4.0497	4.0497	2.0034	2.8089	4.5030	2.8089	2.4912	2.4912		3.0664	3.9508	3.0664	4.5984	4.5984	2.8476	2.6396	4.4726	2.6396
H16	2.1657	3.3143	2.1657	1.0984	2.7388	2.7388	2.8089	4.5030	2.8089	2.0034	4.0497	4.0497	3.0664	3.9508	3.0664		2.4912	2.4912	2.6396	4.4726	2.6396	2.8476	4.5984	4.5984
H17	2.1657	2.1657	3.3143	2.7388	1.0984	2.7388	2.8089	2.8089	4.5030	4.0497	2.0034	4.0497	3.0664	3.0664	3.9508	2.4912		2.4912	2.6396	2.6396	4.4726	4.5984	2.8476	4.5984
H18	3.3143	2.1657	2.1657	2.7388	2.7388	1.0984	4.5030	2.8089	2.8089	4.0497	4.0497	2.0034	3.9508	3.0664	3.0664	2.4912	2.4912		4.4726	2.6396	2.6396	4.5984	4.5984	2.8476
H19	2.0128	4.1561	4.1561	2.7244	2.7244	4.5435	0.9781	5.1938	5.1938	3.1335	3.1335	5.9865	2.8476	4.5984	4.5984	2.6396	2.6396	4.4726		5.2330	5.2330	3.6377	3.6377	6.3732
H20	4.1561	2.0128	4.1561	4.5435	2.7244	2.7244	5.1938	0.9781	5.1938	5.9865	3.1335	3.1335	4.5984	2.8476	4.5984	4.4726	2.6396	2.6396	5.2330		5.2330	6.3732	3.6377	3.6377
H21	4.1561	4.1561	2.0128	2.7244	4.5435	2.7244	5.1938	5.1938	0.9781	3.1335	5.9865	3.1335	4.5984	4.5984	2.8476	2.6396	4.4726	2.6396	5.2330	5.2330		3.6377	6.3732	3.6377
H22	2.7244	4.5435	2.7244	2.0128	4.1561	4.1561	3.1335	5.9865	3.1335	0.9781	5.1938	5.1938	2.6396	4.4726	2.6396	2.8476	4.5984	4.5984	3.6377	6.3732	3.6377		5.2330	5.2330
H23	2.7244	2.7244	4.5435	4.1561	2.0128	4.1561	3.1335	3.1335	5.9865	5.1938	0.9781	5.1938	2.6396	2.6396	4.4726	4.5984	2.8476	4.5984	3.6377	3.6377	6.3732	5.2330		5.2330
H24	4.5435	2.7244	2.7244	4.1561	4.1561	2.0128	5.9865	3.1335	3.1335	5.1938	5.1938	0.9781	4.4726	2.6396	2.6396	4.5984	4.5984	2.8476	6.3732	3.6377	3.6377	5.2330	5.2330

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.615	C1	C4	O10	113.082
C1	C4	H16	108.792	C1	C5	C2	109.615
C1	C5	O11	113.082	C1	C5	H17	108.792
C1	O7	H19	110.945	C2	C5	O11	113.082
C2	C5	H17	108.792	C2	C6	C3	109.615
C2	C6	O12	113.082	C2	C6	H18	108.792
C2	O8	H20	110.945	C3	C4	O10	113.082
C3	C4	H16	108.792	C3	C6	O12	113.082
C3	C6	H18	108.792	C3	O9	H21	110.945
C4	C1	C5	109.615	C4	C1	O7	113.082
C4	C1	H13	108.792	C4	C3	C6	109.615
C4	C3	O9	113.082	C4	C3	H15	108.792
C4	O10	H22	110.945	C5	C1	O7	113.082
C5	C1	H13	108.792	C5	C2	C6	109.615
C5	C2	O8	113.082	C5	C2	H14	108.792
C5	O11	H23	110.945	C6	C2	O8	113.082
C6	C2	H14	108.792	C6	C3	O9	113.082
C6	C3	H15	108.792	C6	O12	H24	110.945
O7	C1	H13	103.154	O8	C2	H14	103.154
O9	C3	H15	103.154	O10	C4	H16	103.154
O11	C5	H17	103.154	O12	C6	H18	103.154

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.087
2	C	0.087
3	C	0.087
4	C	0.087
5	C	0.087
6	C	0.087
7	O	-0.597
8	O	-0.597
9	O	-0.597
10	O	-0.597
11	O	-0.597
12	O	-0.597
13	H	0.140
14	H	0.140
15	H	0.140
16	H	0.140
17	H	0.140
18	H	0.140
19	H	0.370
20	H	0.370
21	H	0.370
22	H	0.370
23	H	0.370
24	H	0.370

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	-87.950	0.000	0.000
y	0.000	-87.950	0.000
z	0.000	0.000	-56.706

Traceless
	x	y	z
x	-15.622	0.000	0.000
y	0.000	-15.622	0.000
z	0.000	0.000	31.244

Polar
3z²-r²	62.488
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	11.947	0.000	0.000
y	0.000	11.947	0.000
z	0.000	0.000	11.128

<r²> (average value of r²) Å²

<r²>	607.387
(<r²>)^1/2	24.645

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B2PLYP/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: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)