CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-683.575044
Energy at 298.15K	-683.591022
HF Energy	-683.575044
Nuclear repulsion energy	834.297814

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	4148	3769	0.00
2	A_1g	3157	2869	0.00
3	A_1g	1580	1435	0.00
4	A_1g	1436	1305	0.00
5	A_1g	1294	1176	0.00
6	A_1g	1100	999	0.00
7	A_1g	475	432	0.00
8	A_1g	128	117	0.00
9	A_1u	1501	1364	0.00
10	A_1u	1126	1024	0.00
11	A_1u	356	324	0.00
12	A_1u	101	92	0.00
13	A_2g	1293	1175	0.00
14	A_2g	702	637	0.00
15	A_2g	27	25	0.00
16	A_2u	4146	3767	222.14
17	A_2u	3190	2899	216.36
18	A_2u	1571	1427	13.26
19	A_2u	1366	1241	0.11
20	A_2u	1243	1129	36.87
21	A_2u	620	563	0.18
22	A_2u	260	236	31.29
23	E_g	4146	3767	0.00
23	E_g	4146	3767	0.00
24	E_g	3160	2871	0.00
24	E_g	3160	2871	0.00
25	E_g	1562	1419	0.00
25	E_g	1562	1419	0.00
26	E_g	1533	1393	0.00
26	E_g	1533	1393	0.00
27	E_g	1293	1175	0.00
27	E_g	1293	1175	0.00
28	E_g	1261	1145	0.00
28	E_g	1261	1145	0.00
29	E_g	1105	1004	0.00
29	E_g	1105	1004	0.00
30	E_g	446	405	0.00
30	E_g	446	405	0.00
31	E_g	412	374	0.00
31	E_g	412	374	0.00
32	E_g	321	292	0.00
32	E_g	321	292	0.00
33	E_g	125	113	0.00
33	E_g	125	113	0.00
34	E_u	4146	3767	47.16
34	E_u	4146	3767	47.16
35	E_u	3146	2858	3.15
35	E_u	3146	2858	3.15
36	E_u	1565	1422	112.23
36	E_u	1565	1422	112.23
37	E_u	1481	1346	64.57
37	E_u	1481	1346	64.57
38	E_u	1311	1191	194.66
38	E_u	1311	1191	194.66
39	E_u	1242	1129	25.48
39	E_u	1242	1129	25.48
40	E_u	1084	985	309.28
40	E_u	1084	985	309.28
41	E_u	686	623	7.06
41	E_u	686	623	7.06
42	E_u	337	306	78.00
42	E_u	337	306	78.00
43	E_u	175	159	356.76
43	E_u	175	159	356.76
44	E_u	77	70	13.03
44	E_u	77	70	13.03

Unscaled Zero Point Vibrational Energy (zpe) 46020.4 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 41814.1 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 HF/TZVP

A	B	C
0.03322	0.03322	0.01738

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

Geometric Data calculated at HF/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.727	0.241
C2	0.000	-1.455	0.241
C3	1.260	0.727	0.241
C4	0.000	1.455	-0.241
C5	-1.260	-0.727	-0.241
C6	1.260	-0.727	-0.241
O7	-2.427	1.401	-0.105
O8	0.000	-2.802	-0.105
O9	2.427	1.401	-0.105
O10	0.000	2.802	0.105
O11	-2.427	-1.401	0.105
O12	2.427	-1.401	0.105
H13	-1.257	0.726	1.330
H14	0.000	-1.452	1.330
H15	1.257	0.726	1.330
H16	0.000	1.452	-1.330
H17	-1.257	-0.726	-1.330
H18	1.257	-0.726	-1.330
H19	-2.521	1.455	-1.042
H20	0.000	-2.911	-1.042
H21	2.521	1.455	-1.042
H22	0.000	2.911	1.042
H23	-2.521	-1.455	1.042
H24	2.521	-1.455	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		2.5195	2.5195	1.5326	1.5326	2.9490	1.3914	3.7636	3.7636	2.4312	2.4312	4.2590	1.0884	2.7422	2.7422	2.1401	2.1401	3.3038	1.9405	4.0579	4.0579	2.6446	2.6446	4.4379
C2	2.5195		2.5195	2.9490	1.5326	1.5326	3.7636	1.3914	3.7636	4.2590	2.4312	2.4312	2.7422	1.0884	2.7422	3.3038	2.1401	2.1401	4.0579	1.9405	4.0579	4.4379	2.6446	2.6446
C3	2.5195	2.5195		1.5326	2.9490	1.5326	3.7636	3.7636	1.3914	2.4312	4.2590	2.4312	2.7422	2.7422	1.0884	2.1401	3.3038	2.1401	4.0579	4.0579	1.9405	2.6446	4.4379	2.6446
C4	1.5326	2.9490	1.5326		2.5195	2.5195	2.4312	4.2590	2.4312	1.3914	3.7636	3.7636	2.1401	3.3038	2.1401	1.0884	2.7422	2.7422	2.6446	4.4379	2.6446	1.9405	4.0579	4.0579
C5	1.5326	1.5326	2.9490	2.5195		2.5195	2.4312	2.4312	4.2590	3.7636	1.3914	3.7636	2.1401	2.1401	3.3038	2.7422	1.0884	2.7422	2.6446	2.6446	4.4379	4.0579	1.9405	4.0579
C6	2.9490	1.5326	1.5326	2.5195	2.5195		4.2590	2.4312	2.4312	3.7636	3.7636	1.3914	3.3038	2.1401	2.1401	2.7422	2.7422	1.0884	4.4379	2.6446	2.6446	4.0579	4.0579	1.9405
O7	1.3914	3.7636	3.7636	2.4312	2.4312	4.2590		4.8536	4.8536	2.8101	2.8101	5.6084	1.9704	4.0109	4.0109	2.7188	2.7188	4.4268	0.9427	5.0356	5.0356	3.0794	3.0794	5.8268
O8	3.7636	1.3914	3.7636	4.2590	2.4312	2.4312	4.8536		4.8536	5.6084	2.8101	2.8101	4.0109	1.9704	4.0109	4.4268	2.7188	2.7188	5.0356	0.9427	5.0356	5.8267	3.0794	3.0794
O9	3.7636	3.7636	1.3914	2.4312	4.2590	2.4312	4.8536	4.8536		2.8101	5.6084	2.8101	4.0109	4.0109	1.9704	2.7188	4.4268	2.7188	5.0356	5.0356	0.9427	3.0794	5.8268	3.0794
O10	2.4312	4.2590	2.4312	1.3914	3.7636	3.7636	2.8101	5.6084	2.8101		4.8536	4.8536	2.7188	4.4268	2.7188	1.9704	4.0109	4.0109	3.0794	5.8267	3.0794	0.9427	5.0356	5.0356
O11	2.4312	2.4312	4.2590	3.7636	1.3914	3.7636	2.8101	2.8101	5.6084	4.8536		4.8536	2.7188	2.7188	4.4268	4.0109	1.9704	4.0109	3.0794	3.0794	5.8268	5.0356	0.9427	5.0356
O12	4.2590	2.4312	2.4312	3.7636	3.7636	1.3914	5.6084	2.8101	2.8101	4.8536	4.8536		4.4268	2.7188	2.7188	4.0109	4.0109	1.9704	5.8268	3.0794	3.0794	5.0356	5.0356	0.9427
H13	1.0884	2.7422	2.7422	2.1401	2.1401	3.3038	1.9704	4.0109	4.0109	2.7188	2.7188	4.4268		2.5145	2.5145	3.0298	3.0298	3.9374	2.7840	4.5197	4.5197	2.5370	2.5370	4.3718
H14	2.7422	1.0884	2.7422	3.3038	2.1401	2.1401	4.0109	1.9704	4.0109	4.4268	2.7188	2.7188	2.5145		2.5145	3.9374	3.0298	3.0298	4.5197	2.7840	4.5197	4.3718	2.5370	2.5370
H15	2.7422	2.7422	1.0884	2.1401	3.3038	2.1401	4.0109	4.0109	1.9704	2.7188	4.4268	2.7188	2.5145	2.5145		3.0298	3.9374	3.0298	4.5197	4.5197	2.7840	2.5370	4.3718	2.5370
H16	2.1401	3.3038	2.1401	1.0884	2.7422	2.7422	2.7188	4.4268	2.7188	1.9704	4.0109	4.0109	3.0298	3.9374	3.0298		2.5145	2.5145	2.5370	4.3718	2.5370	2.7840	4.5197	4.5197
H17	2.1401	2.1401	3.3038	2.7422	1.0884	2.7422	2.7188	2.7188	4.4268	4.0109	1.9704	4.0109	3.0298	3.0298	3.9374	2.5145		2.5145	2.5370	2.5370	4.3718	4.5197	2.7840	4.5197
H18	3.3038	2.1401	2.1401	2.7422	2.7422	1.0884	4.4268	2.7188	2.7188	4.0109	4.0109	1.9704	3.9374	3.0298	3.0298	2.5145	2.5145		4.3718	2.5370	2.5370	4.5197	4.5197	2.7840
H19	1.9405	4.0579	4.0579	2.6446	2.6446	4.4379	0.9427	5.0356	5.0356	3.0794	3.0794	5.8268	2.7840	4.5197	4.5197	2.5370	2.5370	4.3718		5.0412	5.0412	3.5792	3.5792	6.1826
H20	4.0579	1.9405	4.0579	4.4379	2.6446	2.6446	5.0356	0.9427	5.0356	5.8267	3.0794	3.0794	4.5197	2.7840	4.5197	4.3718	2.5370	2.5370	5.0412		5.0412	6.1826	3.5792	3.5792
H21	4.0579	4.0579	1.9405	2.6446	4.4379	2.6446	5.0356	5.0356	0.9427	3.0794	5.8268	3.0794	4.5197	4.5197	2.7840	2.5370	4.3718	2.5370	5.0412	5.0412		3.5792	6.1826	3.5792
H22	2.6446	4.4379	2.6446	1.9405	4.0579	4.0579	3.0794	5.8267	3.0794	0.9427	5.0356	5.0356	2.5370	4.3718	2.5370	2.7840	4.5197	4.5197	3.5792	6.1826	3.5792		5.0412	5.0412
H23	2.6446	2.6446	4.4379	4.0579	1.9405	4.0579	3.0794	3.0794	5.8268	5.0356	0.9427	5.0356	2.5370	2.5370	4.3718	4.5197	2.7840	4.5197	3.5792	3.5792	6.1826	5.0412		5.0412
H24	4.4379	2.6446	2.6446	4.0579	4.0579	1.9405	5.8268	3.0794	3.0794	5.0356	5.0356	0.9427	4.3718	2.5370	2.5370	4.5197	4.5197	2.7840	6.1826	3.5792	3.5792	5.0412	5.0412

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.563	C1	C4	O10	112.409
C1	C4	H16	108.281	C1	C5	C2	110.563
C1	C5	O11	112.409	C1	C5	H17	108.281
C1	O7	H19	111.013	C2	C5	O11	112.409
C2	C5	H17	108.281	C2	C6	C3	110.563
C2	C6	O12	112.409	C2	C6	H18	108.281
C2	O8	H20	111.013	C3	C4	O10	112.409
C3	C4	H16	108.281	C3	C6	O12	112.409
C3	C6	H18	108.281	C3	O9	H21	111.013
C4	C1	C5	110.563	C4	C1	O7	112.409
C4	C1	H13	108.281	C4	C3	C6	110.563
C4	C3	O9	112.409	C4	C3	H15	108.281
C4	O10	H22	111.013	C5	C1	O7	112.409
C5	C1	H13	108.281	C5	C2	C6	110.563
C5	C2	O8	112.409	C5	C2	H14	108.281
C5	O11	H23	111.013	C6	C2	O8	112.409
C6	C2	H14	108.281	C6	C3	O9	112.409
C6	C3	H15	108.281	C6	O12	H24	111.013
O7	C1	H13	104.565	O8	C2	H14	104.565
O9	C3	H15	104.565	O10	C4	H16	104.565
O11	C5	H17	104.565	O12	C6	H18	104.565

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.027
2	C	0.027
3	C	0.027
4	C	0.027
5	C	0.027
6	C	0.027
7	O	-0.358
8	O	-0.358
9	O	-0.358
10	O	-0.358
11	O	-0.358
12	O	-0.358
13	H	0.059
14	H	0.059
15	H	0.059
16	H	0.059
17	H	0.059
18	H	0.059
19	H	0.271
20	H	0.271
21	H	0.271
22	H	0.271
23	H	0.271
24	H	0.271

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	-87.128	0.000	0.000
y	0.000	-87.128	0.000
z	0.000	0.000	-55.062

Traceless
	x	y	z
x	-16.033	0.000	0.000
y	0.000	-16.033	0.000
z	0.000	0.000	32.067

Polar
3z²-r²	64.134
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	12.225	0.000	0.000
y	0.000	12.225	0.000
z	0.000	0.000	11.151

<r²> (average value of r²) Å²

<r²>	584.058
(<r²>)^1/2	24.167

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HF/TZVP

States and conformations

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All results from a given calculation for C6H12O6 (Inositol)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)