CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-683.088687
Energy at 298.15K
HF Energy	-683.088687
Nuclear repulsion energy	820.253774

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3523	3386	0.00
2	A_1g	3030	2912	0.00
3	A_1g	1430	1374	0.00
4	A_1g	1369	1316	0.00
5	A_1g	1169	1124	0.00
6	A_1g	1000	961	0.00
7	A_1g	436	419	0.00
8	A_1g	125	120	0.00
9	A_1u	1345	1293	0.00
10	A_1u	1005	966	0.00
11	A_1u	307	295	0.00
12	A_1u	84	81	0.00
13	A_2g	1204	1157	0.00
14	A_2g	617	593	0.00
15	A_2g	134i	129i	0.00
16	A_2u	3522	3385	5.00
17	A_2u	3067	2948	131.92
18	A_2u	1438	1382	53.77
19	A_2u	1313	1262	0.01
20	A_2u	1095	1052	23.44
21	A_2u	568	546	0.12
22	A_2u	216	208	24.58
23	E_g	3522	3385	0.00
23	E_g	3522	3385	0.00
24	E_g	3040	2922	0.00
24	E_g	3040	2922	0.00
25	E_g	1427	1371	0.00
25	E_g	1427	1371	0.00
26	E_g	1389	1335	0.00
26	E_g	1389	1335	0.00
27	E_g	1242	1194	0.00
27	E_g	1242	1194	0.00
28	E_g	1104	1062	0.00
28	E_g	1104	1061	0.00
29	E_g	978	940	0.00
29	E_g	978	940	0.00
30	E_g	398	383	0.00
30	E_g	398	383	0.00
31	E_g	360	346	0.00
31	E_g	360	346	0.00
32	E_g	289	278	0.00
32	E_g	289	278	0.00
33	E_g	60	58	0.00
33	E_g	60	57	0.00
34	E_u	3522	3385	13.31
34	E_u	3522	3385	13.31
35	E_u	3023	2906	0.21
35	E_u	3023	2906	0.21
36	E_u	1407	1352	88.23
36	E_u	1407	1352	88.24
37	E_u	1393	1339	39.00
37	E_u	1393	1339	39.01
38	E_u	1214	1167	76.90
38	E_u	1214	1167	76.89
39	E_u	1127	1084	108.16
39	E_u	1127	1084	108.14
40	E_u	951	914	239.12
40	E_u	951	914	239.15
41	E_u	616	592	6.57
41	E_u	616	592	6.57
42	E_u	284	273	94.56
42	E_u	284	273	94.53
43	E_u	154	148	337.40
43	E_u	154	148	337.39
44	E_u	73	70	15.95
44	E_u	73	70	15.96

Unscaled Zero Point Vibrational Energy (zpe) 41436.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 39828.8 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 B3PW91/3-21G

A	B	C
0.03222	0.03222	0.01682

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

Geometric Data calculated at B3PW91/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.266	0.731	0.243
C2	0.000	-1.462	0.243
C3	1.266	0.731	0.243
C4	0.000	1.462	-0.243
C5	-1.266	-0.731	-0.243
C6	1.266	-0.731	-0.243
O7	-2.468	1.425	-0.093
O8	0.000	-2.850	-0.093
O9	2.468	1.425	-0.093
O10	0.000	2.850	0.093
O11	-2.468	-1.425	0.093
O12	2.468	-1.425	0.093
H13	-1.251	0.722	1.344
H14	0.000	-1.445	1.344
H15	1.251	0.722	1.344
H16	0.000	1.445	-1.344
H17	-1.251	-0.722	-1.344
H18	1.251	-0.722	-1.344
H19	-2.566	1.481	-1.071
H20	0.000	-2.963	-1.071
H21	2.566	1.481	-1.071
H22	0.000	2.963	1.071
H23	-2.566	-1.481	1.071
H24	2.566	-1.481	1.071

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		2.5328	2.5328	1.5411	1.5411	2.9648	1.4280	3.8134	3.8134	2.4730	2.4730	4.3149	1.1010	2.7478	2.7478	2.1524	2.1524	3.3122	1.9948	4.1204	4.1204	2.6963	2.6963	4.5020
C2	2.5328		2.5328	2.9648	1.5411	1.5411	3.8134	1.4280	3.8134	4.3149	2.4730	2.4730	2.7478	1.1010	2.7478	3.3122	2.1524	2.1524	4.1204	1.9948	4.1204	4.5020	2.6963	2.6963
C3	2.5328	2.5328		1.5411	2.9648	1.5411	3.8134	3.8134	1.4280	2.4730	4.3149	2.4730	2.7478	2.7478	1.1010	2.1524	3.3122	2.1524	4.1204	4.1204	1.9948	2.6963	4.5020	2.6963
C4	1.5411	2.9648	1.5411		2.5328	2.5328	2.4730	4.3149	2.4730	1.4280	3.8134	3.8134	2.1524	3.3122	2.1524	1.1010	2.7478	2.7478	2.6963	4.5020	2.6963	1.9948	4.1204	4.1204
C5	1.5411	1.5411	2.9648	2.5328		2.5328	2.4730	2.4730	4.3149	3.8134	1.4280	3.8134	2.1524	2.1524	3.3122	2.7478	1.1010	2.7478	2.6963	2.6963	4.5020	4.1204	1.9948	4.1204
C6	2.9648	1.5411	1.5411	2.5328	2.5328		4.3149	2.4730	2.4730	3.8134	3.8134	1.4280	3.3122	2.1524	2.1524	2.7478	2.7478	1.1010	4.5020	2.6963	2.6963	4.1204	4.1204	1.9948
O7	1.4280	3.8134	3.8134	2.4730	2.4730	4.3149		4.9364	4.9364	2.8561	2.8561	5.7031	2.0104	4.0490	4.0490	2.7670	2.7670	4.4732	0.9840	5.1285	5.1285	3.1326	3.1326	5.9284
O8	3.8134	1.4280	3.8134	4.3149	2.4730	2.4730	4.9364		4.9364	5.7031	2.8561	2.8561	4.0490	2.0104	4.0490	4.4732	2.7670	2.7670	5.1285	0.9840	5.1285	5.9284	3.1326	3.1326
O9	3.8134	3.8134	1.4280	2.4730	4.3149	2.4730	4.9364	4.9364		2.8561	5.7031	2.8561	4.0490	4.0490	2.0104	2.7670	4.4732	2.7670	5.1285	5.1285	0.9840	3.1326	5.9284	3.1326
O10	2.4730	4.3149	2.4730	1.4280	3.8134	3.8134	2.8561	5.7031	2.8561		4.9364	4.9364	2.7670	4.4732	2.7670	2.0104	4.0490	4.0490	3.1326	5.9284	3.1326	0.9840	5.1285	5.1285
O11	2.4730	2.4730	4.3149	3.8134	1.4280	3.8134	2.8561	2.8561	5.7031	4.9364		4.9364	2.7670	2.7670	4.4732	4.0490	2.0104	4.0490	3.1326	3.1326	5.9284	5.1285	0.9840	5.1285
O12	4.3149	2.4730	2.4730	3.8134	3.8134	1.4280	5.7031	2.8561	2.8561	4.9364	4.9364		4.4732	2.7670	2.7670	4.0490	4.0490	2.0104	5.9284	3.1326	3.1326	5.1285	5.1285	0.9840
H13	1.1010	2.7478	2.7478	2.1524	2.1524	3.3122	2.0104	4.0490	4.0490	2.7670	2.7670	4.4732		2.5024	2.5024	3.0519	3.0519	3.9467	2.8527	4.5804	4.5804	2.5807	2.5807	4.4161
H14	2.7478	1.1010	2.7478	3.3122	2.1524	2.1524	4.0490	2.0104	4.0490	4.4732	2.7670	2.7670	2.5024		2.5024	3.9467	3.0519	3.0519	4.5804	2.8527	4.5804	4.4161	2.5807	2.5807
H15	2.7478	2.7478	1.1010	2.1524	3.3122	2.1524	4.0490	4.0490	2.0104	2.7670	4.4732	2.7670	2.5024	2.5024		3.0519	3.9467	3.0519	4.5804	4.5804	2.8527	2.5807	4.4161	2.5807
H16	2.1524	3.3122	2.1524	1.1010	2.7478	2.7478	2.7670	4.4732	2.7670	2.0104	4.0490	4.0490	3.0519	3.9467	3.0519		2.5024	2.5024	2.5807	4.4161	2.5807	2.8527	4.5804	4.5804
H17	2.1524	2.1524	3.3122	2.7478	1.1010	2.7478	2.7670	2.7670	4.4732	4.0490	2.0104	4.0490	3.0519	3.0519	3.9467	2.5024		2.5024	2.5807	2.5807	4.4161	4.5804	2.8527	4.5804
H18	3.3122	2.1524	2.1524	2.7478	2.7478	1.1010	4.4732	2.7670	2.7670	4.0490	4.0490	2.0104	3.9467	3.0519	3.0519	2.5024	2.5024		4.4161	2.5807	2.5807	4.5804	4.5804	2.8527
H19	1.9948	4.1204	4.1204	2.6963	2.6963	4.5020	0.9840	5.1285	5.1285	3.1326	3.1326	5.9284	2.8527	4.5804	4.5804	2.5807	2.5807	4.4161		5.1320	5.1320	3.6561	3.6561	6.3011
H20	4.1204	1.9948	4.1204	4.5020	2.6963	2.6963	5.1285	0.9840	5.1285	5.9284	3.1326	3.1326	4.5804	2.8527	4.5804	4.4161	2.5807	2.5807	5.1320		5.1320	6.3011	3.6561	3.6561
H21	4.1204	4.1204	1.9948	2.6963	4.5020	2.6963	5.1285	5.1285	0.9840	3.1326	5.9284	3.1326	4.5804	4.5804	2.8527	2.5807	4.4161	2.5807	5.1320	5.1320		3.6561	6.3011	3.6561
H22	2.6963	4.5020	2.6963	1.9948	4.1204	4.1204	3.1326	5.9284	3.1326	0.9840	5.1285	5.1285	2.5807	4.4161	2.5807	2.8527	4.5804	4.5804	3.6561	6.3011	3.6561		5.1320	5.1320
H23	2.6963	2.6963	4.5020	4.1204	1.9948	4.1204	3.1326	3.1326	5.9284	5.1285	0.9840	5.1285	2.5807	2.5807	4.4161	4.5804	2.8527	4.5804	3.6561	3.6561	6.3011	5.1320		5.1320
H24	4.5020	2.6963	2.6963	4.1204	4.1204	1.9948	5.9284	3.1326	3.1326	5.1285	5.1285	0.9840	4.4161	2.5807	2.5807	4.5804	4.5804	2.8527	6.3011	3.6561	3.6561	5.1320	5.1320

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.518	C1	C4	O10	112.743
C1	C4	H16	107.945	C1	C5	C2	110.518
C1	C5	O11	112.743	C1	C5	H17	107.945
C1	O7	H19	110.229	C2	C5	O11	112.743
C2	C5	H17	107.945	C2	C6	C3	110.518
C2	C6	O12	112.743	C2	C6	H18	107.945
C2	O8	H20	110.229	C3	C4	O10	112.743
C3	C4	H16	107.945	C3	C6	O12	112.743
C3	C6	H18	107.945	C3	O9	H21	110.229
C4	C1	C5	110.518	C4	C1	O7	112.743
C4	C1	H13	107.945	C4	C3	C6	110.518
C4	C3	O9	112.743	C4	C3	H15	107.945
C4	O10	H22	110.229	C5	C1	O7	112.743
C5	C1	H13	107.945	C5	C2	C6	110.518
C5	C2	O8	112.743	C5	C2	H14	107.945
C5	O11	H23	110.229	C6	C2	O8	112.743
C6	C2	H14	107.945	C6	C3	O9	112.743
C6	C3	H15	107.945	C6	O12	H24	110.229
O7	C1	H13	104.553	O8	C2	H14	104.553
O9	C3	H15	104.553	O10	C4	H16	104.553
O11	C5	H17	104.553	O12	C6	H18	104.553

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.025
2	C	-0.025
3	C	-0.025
4	C	-0.025
5	C	-0.025
6	C	-0.025
7	O	-0.541
8	O	-0.541
9	O	-0.541
10	O	-0.541
11	O	-0.541
12	O	-0.541
13	H	0.214
14	H	0.214
15	H	0.214
16	H	0.214
17	H	0.214
18	H	0.214
19	H	0.353
20	H	0.353
21	H	0.353
22	H	0.353
23	H	0.353
24	H	0.353

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	-83.766	0.000	0.000
y	0.000	-83.766	0.000
z	0.000	0.000	-56.195

Traceless
	x	y	z
x	-13.786	0.000	0.000
y	0.000	-13.786	0.000
z	0.000	0.000	27.571

Polar
3z²-r²	55.142
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	11.352	0.000	0.000
y	0.000	11.352	0.000
z	0.000	0.000	10.753

<r²> (average value of r²) Å²

<r²>	599.510
(<r²>)^1/2	24.485

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)