CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-683.068825
Energy at 298.15K
HF Energy	-683.068825
Nuclear repulsion energy	824.377380

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3551	3398	0.00
2	A_1g	3047	2915	0.00
3	A_1g	1436	1374	0.00
4	A_1g	1370	1310	0.00
5	A_1g	1191	1140	0.00
6	A_1g	1006	963	0.00
7	A_1g	442	423	0.00
8	A_1g	131	126	0.00
9	A_1u	1359	1300	0.00
10	A_1u	1026	981	0.00
11	A_1u	291	278	0.00
12	A_1u	52	49	0.00
13	A_2g	1213	1161	0.00
14	A_2g	624	597	0.00
15	A_2g	144i	138i	0.00
16	A_2u	3551	3397	8.05
17	A_2u	3084	2950	130.07
18	A_2u	1441	1379	56.81
19	A_2u	1322	1265	0.00
20	A_2u	1105	1057	22.46
21	A_2u	574	549	0.11
22	A_2u	214	205	26.20
23	E_g	3550	3397	0.00
23	E_g	3550	3397	0.00
24	E_g	3060	2927	0.00
24	E_g	3060	2927	0.00
25	E_g	1432	1370	0.00
25	E_g	1432	1370	0.00
26	E_g	1396	1335	0.00
26	E_g	1396	1335	0.00
27	E_g	1250	1196	0.00
27	E_g	1250	1196	0.00
28	E_g	1120	1072	0.00
28	E_g	1120	1072	0.00
29	E_g	993	950	0.00
29	E_g	993	950	0.00
30	E_g	400	383	0.00
30	E_g	400	383	0.00
31	E_g	365	349	0.00
31	E_g	365	349	0.00
32	E_g	275	263	0.00
32	E_g	275	263	0.00
33	E_g	22	21	0.00
33	E_g	22	21	0.00
34	E_u	3551	3397	15.02
34	E_u	3551	3397	15.02
35	E_u	3044	2912	0.45
35	E_u	3044	2912	0.45
36	E_u	1415	1354	49.99
36	E_u	1415	1354	49.99
37	E_u	1396	1336	72.92
37	E_u	1396	1336	72.92
38	E_u	1216	1164	68.75
38	E_u	1216	1164	68.75
39	E_u	1151	1101	119.69
39	E_u	1151	1101	119.70
40	E_u	960	919	250.18
40	E_u	960	919	250.18
41	E_u	623	596	5.02
41	E_u	623	596	5.02
42	E_u	276	264	99.48
42	E_u	276	264	99.48
43	E_u	152	145	334.99
43	E_u	152	145	334.99
44	E_u	84	80	20.64
44	E_u	84	80	20.64

Unscaled Zero Point Vibrational Energy (zpe) 41671.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39867.4 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 B1B95/3-21G

A	B	C
0.03257	0.03257	0.01701

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

Geometric Data calculated at B1B95/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.436	0.266
C2	-1.244	-0.718	0.266
C3	1.244	-0.718	0.266
C4	1.244	0.718	-0.266
C5	-1.244	0.718	-0.266
C6	0.000	-1.436	-0.266
O7	0.000	2.847	0.006
O8	-2.465	-1.423	0.006
O9	2.465	-1.423	0.006
O10	2.465	1.423	-0.006
O11	-2.465	1.423	-0.006
O12	0.000	-2.847	-0.006
H13	0.000	1.366	1.362
H14	-1.183	-0.683	1.362
H15	1.183	-0.683	1.362
H16	1.183	0.683	-1.362
H17	-1.183	0.683	-1.362
H18	0.000	-1.366	-1.362
H19	0.000	2.978	-0.975
H20	-2.579	-1.489	-0.975
H21	2.579	-1.489	-0.975
H22	2.579	1.489	0.975
H23	-2.579	1.489	0.975
H24	0.000	-2.978	0.975

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		2.4874	2.4874	1.5313	1.5313	2.9210	1.4343	3.7844	3.7844	2.4802	2.4802	4.2913	1.0982	2.6629	2.6629	2.1483	2.1483	3.2404	1.9794	4.0924	4.0924	2.6754	2.6754	4.4708
C2	2.4874		2.4874	2.9210	1.5313	1.5313	3.7844	1.4343	3.7844	4.2913	2.4802	2.4802	2.6629	1.0982	2.6629	3.2404	2.1483	2.1483	4.0924	1.9794	4.0924	4.4708	2.6754	2.6754
C3	2.4874	2.4874		1.5313	2.9210	1.5313	3.7844	3.7844	1.4343	2.4802	4.2913	2.4802	2.6629	2.6629	1.0982	2.1483	3.2404	2.1483	4.0924	4.0924	1.9794	2.6754	4.4708	2.6754
C4	1.5313	2.9210	1.5313		2.4874	2.4874	2.4802	4.2913	2.4802	1.4343	3.7844	3.7844	2.1483	3.2404	2.1483	1.0982	2.6629	2.6629	2.6754	4.4708	2.6754	1.9794	4.0924	4.0924
C5	1.5313	1.5313	2.9210	2.4874		2.4874	2.4802	2.4802	4.2913	3.7844	1.4343	3.7844	2.1483	2.1483	3.2404	2.6629	1.0982	2.6629	2.6754	2.6754	4.4708	4.0924	1.9794	4.0924
C6	2.9210	1.5313	1.5313	2.4874	2.4874		4.2913	2.4802	2.4802	3.7844	3.7844	1.4343	3.2404	2.1483	2.1483	2.6629	2.6629	1.0982	4.4708	2.6754	2.6754	4.0924	4.0924	1.9794
O7	1.4343	3.7844	3.7844	2.4802	2.4802	4.2913		4.9305	4.9305	2.8467	2.8467	5.6933	2.0079	3.9619	3.9619	2.8196	2.8196	4.4289	0.9898	5.1392	5.1392	3.0717	3.0717	5.9048
O8	3.7844	1.4343	3.7844	4.2913	2.4802	2.4802	4.9305		4.9305	5.6933	2.8467	2.8467	3.9619	2.0079	3.9619	4.4289	2.8196	2.8196	5.1392	0.9898	5.1392	5.9048	3.0717	3.0717
O9	3.7844	3.7844	1.4343	2.4802	4.2913	2.4802	4.9305	4.9305		2.8467	5.6933	2.8467	3.9619	3.9619	2.0079	2.8196	4.4289	2.8196	5.1392	5.1392	0.9898	3.0717	5.9048	3.0717
O10	2.4802	4.2913	2.4802	1.4343	3.7844	3.7844	2.8467	5.6933	2.8467		4.9305	4.9305	2.8196	4.4289	2.8196	2.0079	3.9619	3.9619	3.0717	5.9048	3.0717	0.9898	5.1392	5.1392
O11	2.4802	2.4802	4.2913	3.7844	1.4343	3.7844	2.8467	2.8467	5.6933	4.9305		4.9305	2.8196	2.8196	4.4289	3.9619	2.0079	3.9619	3.0717	3.0717	5.9048	5.1392	0.9898	5.1392
O12	4.2913	2.4802	2.4802	3.7844	3.7844	1.4343	5.6933	2.8467	2.8467	4.9305	4.9305		4.4289	2.8196	2.8196	3.9619	3.9619	2.0079	5.9048	3.0717	3.0717	5.1392	5.1392	0.9898
H13	1.0982	2.6629	2.6629	2.1483	2.1483	3.2404	2.0079	3.9619	3.9619	2.8196	2.8196	4.4289		2.3659	2.3659	3.0468	3.0468	3.8575	2.8392	4.5016	4.5016	2.6107	2.6107	4.3611
H14	2.6629	1.0982	2.6629	3.2404	2.1483	2.1483	3.9619	2.0079	3.9619	4.4289	2.8196	2.8196	2.3659		2.3659	3.8575	3.0468	3.0468	4.5016	2.8392	4.5016	4.3611	2.6107	2.6107
H15	2.6629	2.6629	1.0982	2.1483	3.2404	2.1483	3.9619	3.9619	2.0079	2.8196	4.4289	2.8196	2.3659	2.3659		3.0468	3.8575	3.0468	4.5016	4.5016	2.8392	2.6107	4.3611	2.6107
H16	2.1483	3.2404	2.1483	1.0982	2.6629	2.6629	2.8196	4.4289	2.8196	2.0079	3.9619	3.9619	3.0468	3.8575	3.0468		2.3659	2.3659	2.6107	4.3611	2.6107	2.8392	4.5016	4.5016
H17	2.1483	2.1483	3.2404	2.6629	1.0982	2.6629	2.8196	2.8196	4.4289	3.9619	2.0079	3.9619	3.0468	3.0468	3.8575	2.3659		2.3659	2.6107	2.6107	4.3611	4.5016	2.8392	4.5016
H18	3.2404	2.1483	2.1483	2.6629	2.6629	1.0982	4.4289	2.8196	2.8196	3.9619	3.9619	2.0079	3.8575	3.0468	3.0468	2.3659	2.3659		4.3611	2.6107	2.6107	4.5016	4.5016	2.8392
H19	1.9794	4.0924	4.0924	2.6754	2.6754	4.4708	0.9898	5.1392	5.1392	3.0717	3.0717	5.9048	2.8392	4.5016	4.5016	2.6107	2.6107	4.3611		5.1580	5.1580	3.5601	3.5601	6.2673
H20	4.0924	1.9794	4.0924	4.4708	2.6754	2.6754	5.1392	0.9898	5.1392	5.9048	3.0717	3.0717	4.5016	2.8392	4.5016	4.3611	2.6107	2.6107	5.1580		5.1580	6.2673	3.5601	3.5601
H21	4.0924	4.0924	1.9794	2.6754	4.4708	2.6754	5.1392	5.1392	0.9898	3.0717	5.9048	3.0717	4.5016	4.5016	2.8392	2.6107	4.3611	2.6107	5.1580	5.1580		3.5601	6.2673	3.5601
H22	2.6754	4.4708	2.6754	1.9794	4.0924	4.0924	3.0717	5.9048	3.0717	0.9898	5.1392	5.1392	2.6107	4.3611	2.6107	2.8392	4.5016	4.5016	3.5601	6.2673	3.5601		5.1580	5.1580
H23	2.6754	2.6754	4.4708	4.0924	1.9794	4.0924	3.0717	3.0717	5.9048	5.1392	0.9898	5.1392	2.6107	2.6107	4.3611	4.5016	2.8392	4.5016	3.5601	3.5601	6.2673	5.1580		5.1580
H24	4.4708	2.6754	2.6754	4.0924	4.0924	1.9794	5.9048	3.0717	3.0717	5.1392	5.1392	0.9898	4.3611	2.6107	2.6107	4.5016	4.5016	2.8392	6.2673	3.5601	3.5601	5.1580	5.1580

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	108.619	C1	C4	O10	113.463
C1	C4	H16	108.447	C1	C5	C2	108.619
C1	C5	O11	113.463	C1	C5	H17	108.447
C1	O7	H19	108.079	C2	C5	O11	113.463
C2	C5	H17	108.447	C2	C6	C3	108.619
C2	C6	O12	113.463	C2	C6	H18	108.447
C2	O8	H20	108.079	C3	C4	O10	113.463
C3	C4	H16	108.447	C3	C6	O12	113.463
C3	C6	H18	108.447	C3	O9	H21	108.079
C4	C1	C5	108.619	C4	C1	O7	113.463
C4	C1	H13	108.447	C4	C3	C6	108.619
C4	C3	O9	113.463	C4	C3	H15	108.447
C4	O10	H22	108.079	C5	C1	O7	113.463
C5	C1	H13	108.447	C5	C2	C6	108.619
C5	C2	O8	113.463	C5	C2	H14	108.447
C5	O11	H23	108.079	C6	C2	O8	113.463
C6	C2	H14	108.447	C6	C3	O9	113.463
C6	C3	H15	108.447	C6	O12	H24	108.079
O7	C1	H13	104.116	O8	C2	H14	104.116
O9	C3	H15	104.116	O10	C4	H16	104.116
O11	C5	H17	104.116	O12	C6	H18	104.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.022
2	C	-0.022
3	C	-0.022
4	C	-0.022
5	C	-0.022
6	C	-0.022
7	O	-0.545
8	O	-0.545
9	O	-0.545
10	O	-0.545
11	O	-0.545
12	O	-0.545
13	H	0.213
14	H	0.213
15	H	0.213
16	H	0.213
17	H	0.213
18	H	0.213
19	H	0.354
20	H	0.354
21	H	0.354
22	H	0.354
23	H	0.354
24	H	0.354

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	-83.525	0.000	0.000
y	0.000	-83.525	0.000
z	0.000	0.000	-56.465

Traceless
	x	y	z
x	-13.530	0.000	0.000
y	0.000	-13.530	0.000
z	0.000	0.000	27.060

Polar
3z²-r²	54.119
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	11.214	0.000	0.000
y	0.000	11.212	-0.000
z	0.000	-0.000	10.673

<r²> (average value of r²) Å²

<r²>	593.525
(<r²>)^1/2	24.362

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)