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All results from a given calculation for C4H9NO (Propanamide, 2-methyl-)

using model chemistry: wB97X-D/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-287.859944
Energy at 298.15K-287.870333
HF Energy-287.859944
Nuclear repulsion energy248.258030
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 wB97X-D/TZVP
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 3773 3603 40.99      
2 A 3634 3470 41.42      
3 A 3151 3009 30.69      
4 A 3147 3005 2.55      
5 A 3137 2996 40.00      
6 A 3135 2994 16.17      
7 A 3063 2925 14.58      
8 A 3060 2922 32.44      
9 A 3057 2919 31.57      
10 A 1808 1727 316.50      
11 A 1634 1560 127.73      
12 A 1520 1451 21.45      
13 A 1510 1442 11.91      
14 A 1498 1430 3.79      
15 A 1490 1423 0.17      
16 A 1434 1369 72.90      
17 A 1424 1360 4.51      
18 A 1406 1343 6.51      
19 A 1339 1278 0.57      
20 A 1296 1237 103.63      
21 A 1208 1153 4.79      
22 A 1148 1096 5.65      
23 A 1137 1086 0.41      
24 A 1072 1024 7.57      
25 A 985 940 0.33      
26 A 944 901 1.89      
27 A 931 889 2.41      
28 A 782 747 5.15      
29 A 765 731 3.27      
30 A 626 598 5.69      
31 A 592 565 14.18      
32 A 488 466 2.88      
33 A 333 318 1.14      
34 A 290 277 6.55      
35 A 254 242 106.59      
36 A 240 229 3.28      
37 A 236 225 92.76      
38 A 200 191 3.90      
39 A 23 22 8.63      

Unscaled Zero Point Vibrational Energy (zpe) 28881.7 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 27582.1 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 wB97X-D/TZVP An error occurred on the server when processing the URL. Please contact the system administrator.

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