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All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: SVWN/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at SVWN/cc-pVDZ
 hartrees
Energy at 0K-247.222743
Energy at 298.15K-247.230710
Nuclear repulsion energy179.391492
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 SVWN/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3634 3605 40.14      
2 A 3483 3456 28.26      
3 A 3092 3067 5.54      
4 A 3077 3052 11.27      
5 A 3008 2984 11.64      
6 A 2990 2966 19.69      
7 A 2962 2939 17.06      
8 A 1795 1781 242.90      
9 A 1517 1505 176.41      
10 A 1409 1398 20.23      
11 A 1384 1374 9.40      
12 A 1373 1362 16.68      
13 A 1362 1352 22.84      
14 A 1317 1306 25.80      
15 A 1233 1224 16.99      
16 A 1206 1197 2.03      
17 A 1095 1086 0.85      
18 A 1054 1046 1.31      
19 A 1033 1025 0.89      
20 A 964 957 6.18      
21 A 798 792 9.00      
22 A 780 773 7.27      
23 A 649 644 3.27      
24 A 589 584 6.30      
25 A 498 494 7.01      
26 A 426 422 3.45      
27 A 264 262 11.49      
28 A 184 183 55.39      
29 A 179 178 116.22      
30 A 57 56 1.65      

Unscaled Zero Point Vibrational Energy (zpe) 21705.8 cm-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 21534.4 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 SVWN/cc-pVDZ
ABC
0.32407 0.12980 0.09724

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/cc-pVDZ An error occurred on the server when processing the URL. Please contact the system administrator.

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