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All results from a given calculation for CH3CH(NH2)CH3 (2-Propanamine)

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-31.960815
Energy at 298.15K-31.971331
HF Energy-31.388383
Nuclear repulsion energy79.645628
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 MP2/CEP-121G*
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' 3477 3313 2.24      
2 A' 3169 3020 57.38      
3 A' 3150 3002 51.95      
4 A' 3058 2914 6.49      
5 A' 3000 2858 76.99      
6 A' 1717 1636 48.29      
7 A' 1546 1473 10.53      
8 A' 1532 1460 3.12      
9 A' 1450 1382 16.99      
10 A' 1391 1326 18.10      
11 A' 1230 1172 4.05      
12 A' 1179 1123 22.31      
13 A' 1020 971 6.94      
14 A' 913 870 127.74      
15 A' 836 796 1.48      
16 A' 474 451 11.47      
17 A' 369 351 0.10      
18 A' 277 264 0.24      
19 A" 3579 3410 0.34      
20 A" 3164 3015 0.98      
21 A" 3148 2999 24.67      
22 A" 3055 2911 43.70      
23 A" 1524 1452 0.30      
24 A" 1521 1449 0.89      
25 A" 1453 1384 19.25      
26 A" 1413 1346 0.06      
27 A" 1280 1219 0.02      
28 A" 1062 1012 1.26      
29 A" 979 933 0.37      
30 A" 938 893 0.06      
31 A" 408 389 8.34      
32 A" 296 282 39.64      
33 A" 206 196 11.02      

Unscaled Zero Point Vibrational Energy (zpe) 26905.4 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 25635.5 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 MP2/CEP-121G*
ABC
0.27619 0.26405 0.15456

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.374 0.000
N2 -1.398 -0.122 0.000
H3 0.053 1.478 0.000
C4 0.693 -0.143 1.265
C5 0.693 -0.143 -1.265
H6 -1.885 0.252 -0.817
H7 -1.885 0.252 0.817
H8 0.661 -1.238 1.279
H9 0.661 -1.238 -1.279
H10 1.738 0.186 1.299
H11 1.738 0.186 -1.299
H12 0.193 0.227 2.169
H13 0.193 0.227 -2.169

Atom - Atom Distances (Å)
  C1 N2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.48341.10491.53271.53272.05832.05832.16202.16202.17752.17752.18212.1821
N21.48342.15982.44392.44391.02251.02252.66862.66863.40773.40772.71212.7121
H31.10492.15982.15412.15412.43452.43453.06353.06352.48912.48912.50722.5072
C41.53272.44392.15412.53033.33772.64641.09542.76991.09582.78781.09703.4896
C51.53272.44392.15412.53032.64643.33772.76991.09542.78781.09583.48961.0970
H62.05831.02252.43453.33772.64641.63483.61932.98634.19593.65523.63802.4789
H72.05831.02252.43452.64643.33771.63482.98633.61933.65524.19592.47893.6380
H82.16202.66863.06351.09542.76993.61932.98632.55791.78523.13521.77743.7753
H92.16202.66863.06352.76991.09542.98633.61932.55793.13521.78523.77531.7774
H102.17753.40772.48911.09582.78784.19593.65521.78523.13522.59701.77323.7957
H112.17753.40772.48912.78781.09583.65524.19593.13521.78522.59703.79571.7732
H122.18212.71212.50721.09703.48963.63802.47891.77743.77531.77323.79574.3370
H132.18212.71212.50723.48961.09702.47893.63803.77531.77743.79571.77324.3370

picture of 2-Propanamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 109.064 C1 N2 H7 109.064
C1 C4 H8 109.575 C1 C4 H10 110.776
C1 C4 H12 111.064 C1 C5 H9 109.575
C1 C5 H11 110.776 C1 C5 H13 111.064
N2 C1 H3 112.295 N2 C1 C4 108.238
N2 C1 C5 108.238 H3 C1 C4 108.418
H3 C1 C5 108.418 C4 C1 C5 111.266
H6 N2 H7 106.150 H8 C4 H10 109.115
H8 C4 H12 108.322 H9 C5 H11 109.115
H9 C5 H13 108.322 H10 C4 H12 107.926
H11 C5 H13 107.926
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability