CCCBDB calculation results Page

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

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-686.810420
Energy at 298.15K
HF Energy	-686.126142
Nuclear repulsion energy	827.370115

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3818	3643	0.00
2	A_1g	3028	2890	0.00
3	A_1g	1456	1390	0.00
4	A_1g	1347	1285	0.00
5	A_1g	1175	1121	0.00
6	A_1g	1021	975	0.00
7	A_1g	446	426	0.00
8	A_1g	117	112	0.00
9	A_1u	1354	1292	0.00
10	A_1u	1032	985	0.00
11	A_1u	328	313	0.00
12	A_1u	75	72	0.00
13	A_2g	1197	1143	0.00
14	A_2g	650	620	0.00
15	A_2g	38i	36i	0.00
16	A_2u	3816	3642	105.06
17	A_2u	3060	2920	152.00
18	A_2u	1458	1392	19.96
19	A_2u	1277	1219	2.50
20	A_2u	1129	1077	31.88
21	A_2u	575	549	0.24
22	A_2u	236	225	28.05
23	E_g	3816	3642	0.00
23	E_g	3816	3642	0.00
24	E_g	3035	2896	0.00
24	E_g	3035	2896	0.00
25	E_g	1440	1374	0.00
25	E_g	1440	1374	0.00
26	E_g	1401	1338	0.00
26	E_g	1401	1338	0.00
27	E_g	1214	1159	0.00
27	E_g	1214	1159	0.00
28	E_g	1144	1092	0.00
28	E_g	1144	1092	0.00
29	E_g	1011	965	0.00
29	E_g	1011	965	0.00
30	E_g	416	397	0.00
30	E_g	416	397	0.00
31	E_g	378	360	0.00
31	E_g	378	360	0.00
32	E_g	296	283	0.00
32	E_g	296	283	0.00
33	E_g	96	92	0.00
33	E_g	96	92	0.00
34	E_u	3816	3642	36.91
34	E_u	3816	3642	36.93
35	E_u	3021	2883	3.08
35	E_u	3021	2883	3.09
36	E_u	1439	1373	92.17
36	E_u	1439	1373	92.20
37	E_u	1376	1313	37.03
37	E_u	1376	1313	37.06
38	E_u	1212	1156	131.64
38	E_u	1212	1156	131.67
39	E_u	1142	1090	52.08
39	E_u	1142	1090	52.15
40	E_u	992	947	266.23
40	E_u	992	947	266.17
41	E_u	639	610	7.49
41	E_u	639	610	7.49
42	E_u	315	301	75.96
42	E_u	315	301	75.92
43	E_u	154	147	297.17
43	E_u	154	147	297.26
44	E_u	68	65	9.29
44	E_u	68	65	9.29

Unscaled Zero Point Vibrational Energy (zpe) 42696.9 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 40750.0 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/TZVP

A	B	C
0.03270	0.03270	0.01710

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.262	0.729	0.244
C2	0.000	-1.457	0.244
C3	1.262	0.729	0.244
C4	0.000	1.457	-0.244
C5	-1.262	-0.729	-0.244
C6	1.262	-0.729	-0.244
O7	-2.451	1.415	-0.087
O8	0.000	-2.830	-0.087
O9	2.451	1.415	-0.087
O10	0.000	2.830	0.087
O11	-2.451	-1.415	0.087
O12	2.451	-1.415	0.087
H13	-1.253	0.723	1.341
H14	0.000	-1.447	1.341
H15	1.253	0.723	1.341
H16	0.000	1.447	-1.341
H17	-1.253	-0.723	-1.341
H18	1.253	-0.723	-1.341
H19	-2.530	1.461	-1.046
H20	0.000	-2.921	-1.046
H21	2.530	1.461	-1.046
H22	0.000	2.921	1.046
H23	-2.530	-1.461	1.046
H24	2.530	-1.461	1.046

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		2.5237	2.5237	1.5367	1.5367	2.9547	1.4125	3.7904	3.7904	2.4565	2.4565	4.2902	1.0966	2.7435	2.7435	2.1495	2.1495	3.3083	1.9516	4.0715	4.0715	2.6538	2.6538	4.4509
C2	2.5237		2.5237	2.9547	1.5367	1.5367	3.7904	1.4125	3.7904	4.2902	2.4565	2.4565	2.7435	1.0966	2.7435	3.3083	2.1495	2.1495	4.0715	1.9516	4.0715	4.4509	2.6538	2.6538
C3	2.5237	2.5237		1.5367	2.9547	1.5367	3.7904	3.7904	1.4125	2.4565	4.2902	2.4565	2.7435	2.7435	1.0966	2.1495	3.3083	2.1495	4.0715	4.0715	1.9516	2.6538	4.4509	2.6538
C4	1.5367	2.9547	1.5367		2.5237	2.5237	2.4565	4.2902	2.4565	1.4125	3.7904	3.7904	2.1495	3.3083	2.1495	1.0966	2.7435	2.7435	2.6538	4.4509	2.6538	1.9516	4.0715	4.0715
C5	1.5367	1.5367	2.9547	2.5237		2.5237	2.4565	2.4565	4.2902	3.7904	1.4125	3.7904	2.1495	2.1495	3.3083	2.7435	1.0966	2.7435	2.6538	2.6538	4.4509	4.0715	1.9516	4.0715
C6	2.9547	1.5367	1.5367	2.5237	2.5237		4.2902	2.4565	2.4565	3.7904	3.7904	1.4125	3.3083	2.1495	2.1495	2.7435	2.7435	1.0966	4.4509	2.6538	2.6538	4.0715	4.0715	1.9516
O7	1.4125	3.7904	3.7904	2.4565	2.4565	4.2902		4.9022	4.9022	2.8356	2.8356	5.6632	1.9878	4.0294	4.0294	2.7535	2.7535	4.4573	0.9641	5.0726	5.0726	3.0918	3.0918	5.8618
O8	3.7904	1.4125	3.7904	4.2902	2.4565	2.4565	4.9022		4.9022	5.6632	2.8356	2.8356	4.0294	1.9878	4.0294	4.4573	2.7535	2.7535	5.0726	0.9641	5.0726	5.8618	3.0918	3.0918
O9	3.7904	3.7904	1.4125	2.4565	4.2902	2.4565	4.9022	4.9022		2.8356	5.6632	2.8356	4.0294	4.0294	1.9878	2.7535	4.4573	2.7535	5.0726	5.0726	0.9641	3.0918	5.8618	3.0918
O10	2.4565	4.2902	2.4565	1.4125	3.7904	3.7904	2.8356	5.6632	2.8356		4.9022	4.9022	2.7535	4.4573	2.7535	1.9878	4.0294	4.0294	3.0918	5.8618	3.0918	0.9641	5.0726	5.0726
O11	2.4565	2.4565	4.2902	3.7904	1.4125	3.7904	2.8356	2.8356	5.6632	4.9022		4.9022	2.7535	2.7535	4.4573	4.0294	1.9878	4.0294	3.0918	3.0918	5.8618	5.0726	0.9641	5.0726
O12	4.2902	2.4565	2.4565	3.7904	3.7904	1.4125	5.6632	2.8356	2.8356	4.9022	4.9022		4.4573	2.7535	2.7535	4.0294	4.0294	1.9878	5.8618	3.0918	3.0918	5.0726	5.0726	0.9641
H13	1.0966	2.7435	2.7435	2.1495	2.1495	3.3083	1.9878	4.0294	4.0294	2.7535	2.7535	4.4573		2.5060	2.5060	3.0470	3.0470	3.9452	2.8056	4.5333	4.5333	2.5468	2.5468	4.3778
H14	2.7435	1.0966	2.7435	3.3083	2.1495	2.1495	4.0294	1.9878	4.0294	4.4573	2.7535	2.7535	2.5060		2.5060	3.9452	3.0470	3.0470	4.5333	2.8056	4.5333	4.3778	2.5468	2.5468
H15	2.7435	2.7435	1.0966	2.1495	3.3083	2.1495	4.0294	4.0294	1.9878	2.7535	4.4573	2.7535	2.5060	2.5060		3.0470	3.9452	3.0470	4.5333	4.5333	2.8056	2.5468	4.3778	2.5468
H16	2.1495	3.3083	2.1495	1.0966	2.7435	2.7435	2.7535	4.4573	2.7535	1.9878	4.0294	4.0294	3.0470	3.9452	3.0470		2.5060	2.5060	2.5468	4.3778	2.5468	2.8056	4.5333	4.5333
H17	2.1495	2.1495	3.3083	2.7435	1.0966	2.7435	2.7535	2.7535	4.4573	4.0294	1.9878	4.0294	3.0470	3.0470	3.9452	2.5060		2.5060	2.5468	2.5468	4.3778	4.5333	2.8056	4.5333
H18	3.3083	2.1495	2.1495	2.7435	2.7435	1.0966	4.4573	2.7535	2.7535	4.0294	4.0294	1.9878	3.9452	3.0470	3.0470	2.5060	2.5060		4.3778	2.5468	2.5468	4.5333	4.5333	2.8056
H19	1.9516	4.0715	4.0715	2.6538	2.6538	4.4509	0.9641	5.0726	5.0726	3.0918	3.0918	5.8618	2.8056	4.5333	4.5333	2.5468	2.5468	4.3778		5.0594	5.0594	3.5933	3.5933	6.2056
H20	4.0715	1.9516	4.0715	4.4509	2.6538	2.6538	5.0726	0.9641	5.0726	5.8618	3.0918	3.0918	4.5333	2.8056	4.5333	4.3778	2.5468	2.5468	5.0594		5.0594	6.2056	3.5933	3.5933
H21	4.0715	4.0715	1.9516	2.6538	4.4509	2.6538	5.0726	5.0726	0.9641	3.0918	5.8618	3.0918	4.5333	4.5333	2.8056	2.5468	4.3778	2.5468	5.0594	5.0594		3.5933	6.2056	3.5933
H22	2.6538	4.4509	2.6538	1.9516	4.0715	4.0715	3.0918	5.8618	3.0918	0.9641	5.0726	5.0726	2.5468	4.3778	2.5468	2.8056	4.5333	4.5333	3.5933	6.2056	3.5933		5.0594	5.0594
H23	2.6538	2.6538	4.4509	4.0715	1.9516	4.0715	3.0918	3.0918	5.8618	5.0726	0.9641	5.0726	2.5468	2.5468	4.3778	4.5333	2.8056	4.5333	3.5933	3.5933	6.2056	5.0594		5.0594
H24	4.4509	2.6538	2.6538	4.0715	4.0715	1.9516	5.8618	3.0918	3.0918	5.0726	5.0726	0.9641	4.3778	2.5468	2.5468	4.5333	4.5333	2.8056	6.2056	3.5933	3.5933	5.0594	5.0594

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.391	C1	C4	O10	112.733
C1	C4	H16	108.268	C1	C5	C2	110.391
C1	C5	O11	112.733	C1	C5	H17	108.268
C1	O7	H19	108.945	C2	C5	O11	112.733
C2	C5	H17	108.268	C2	C6	C3	110.391
C2	C6	O12	112.733	C2	C6	H18	108.268
C2	O8	H20	108.945	C3	C4	O10	112.733
C3	C4	H16	108.268	C3	C6	O12	112.733
C3	C6	H18	108.268	C3	O9	H21	108.945
C4	C1	C5	110.391	C4	C1	O7	112.733
C4	C1	H13	108.268	C4	C3	C6	110.391
C4	C3	O9	112.733	C4	C3	H15	108.268
C4	O10	H22	108.945	C5	C1	O7	112.733
C5	C1	H13	108.268	C5	C2	C6	110.391
C5	C2	O8	112.733	C5	C2	H14	108.268
C5	O11	H23	108.945	C6	C2	O8	112.733
C6	C2	H14	108.268	C6	C3	O9	112.733
C6	C3	H15	108.268	C6	O12	H24	108.945
O7	C1	H13	104.076	O8	C2	H14	104.075
O9	C3	H15	104.076	O10	C4	H16	104.075
O11	C5	H17	104.076	O12	C6	H18	104.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.072
2	C	-0.072
3	C	-0.072
4	C	-0.072
5	C	-0.072
6	C	-0.072
7	O	-0.291
8	O	-0.291
9	O	-0.291
10	O	-0.291
11	O	-0.291
12	O	-0.291
13	H	0.103
14	H	0.103
15	H	0.103
16	H	0.103
17	H	0.103
18	H	0.103
19	H	0.261
20	H	0.261
21	H	0.261
22	H	0.261
23	H	0.261
24	H	0.261

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	-87.162	0.000	0.000
y	0.000	-87.162	0.000
z	0.000	0.000	-56.912

Traceless
	x	y	z
x	-15.125	0.000	0.000
y	0.000	-15.125	0.000
z	0.000	0.000	30.250

Polar
3z²-r²	60.500
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	13.772	0.000	0.000
y	0.000	13.773	-0.000
z	0.000	-0.000	12.199

<r²> (average value of r²) Å²

<r²>	592.693
(<r²>)^1/2	24.345

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B2PLYP/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)