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All results from a given calculation for C3H6O3 (1,3,5-Trioxane)

using model chemistry: PBE1PBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A1
Energy calculated at PBE1PBE/6-311G*
 hartrees
Energy at 0K-343.275369
Energy at 298.15K 
HF Energy-343.275369
Nuclear repulsion energy272.204223
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 PBE1PBE/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3182 3050 9.59      
2 A1 2970 2846 210.98      
3 A1 1532 1469 5.53      
4 A1 1259 1206 26.90      
5 A1 1013 971 89.48      
6 A1 780 747 0.93      
7 A1 471 451 19.08      
8 A2 1417 1359 0.00      
9 A2 1274 1221 0.00      
10 A2 1002 961 0.00      
11 E 3179 3047 35.94      
11 E 3179 3047 35.94      
12 E 2950 2828 26.46      
12 E 2950 2828 26.46      
13 E 1514 1452 5.04      
13 E 1514 1452 5.04      
14 E 1467 1406 29.37      
14 E 1467 1406 29.37      
15 E 1356 1300 1.98      
15 E 1356 1300 1.98      
16 E 1222 1172 249.80      
16 E 1222 1172 249.79      
17 E 1104 1058 44.88      
17 E 1104 1058 44.88      
18 E 993 952 46.07      
18 E 993 952 46.07      
19 E 540 518 8.17      
19 E 540 518 8.17      
20 E 304 291 0.11      
20 E 304 291 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 22079.3 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 21163.0 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 PBE1PBE/6-311G*
ABC
0.17814 0.17814 0.09905

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G* An error occurred on the server when processing the URL. Please contact the system administrator.

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