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All results from a given calculation for CH3CH(NH2)COOH (Alanine)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-320.617067
Energy at 298.15K-320.626753
Nuclear repulsion energy248.897992
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 CID/3-21G*
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 3642 3389 5.87      
2 A 3543 3297 0.80      
3 A 3457 3217 229.94      
4 A 3240 3014 4.59      
5 A 3205 2982 23.19      
6 A 3158 2938 7.00      
7 A 3140 2922 12.14      
8 A 1905 1773 225.10      
9 A 1792 1667 38.49      
10 A 1622 1509 9.36      
11 A 1616 1504 6.06      
12 A 1523 1417 15.67      
13 A 1465 1363 13.19      
14 A 1457 1356 425.23      
15 A 1402 1304 41.43      
16 A 1302 1212 5.25      
17 A 1265 1177 21.47      
18 A 1210 1126 28.57      
19 A 1122 1044 38.10      
20 A 1082 1007 0.22      
21 A 999 929 86.02      
22 A 927 862 134.73      
23 A 875 814 127.92      
24 A 820 763 10.25      
25 A 752 699 8.65      
26 A 573 533 5.72      
27 A 554 515 0.57      
28 A 420 390 6.16      
29 A 383 356 17.06      
30 A 320 298 13.22      
31 A 293 273 16.00      
32 A 237 221 0.36      
33 A 81 75 1.67      

Unscaled Zero Point Vibrational Energy (zpe) 24689.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 22973.1 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 CID/3-21G*
ABC
0.15793 0.11660 0.07159

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G* An error occurred on the server when processing the URL. Please contact the system administrator.

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