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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-31.696063
Energy at 298.15K-31.706427
HF Energy-31.310587
Nuclear repulsion energy78.626019
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' 3440 3357 4.39      
2 A' 3083 3009 78.26      
3 A' 3060 2987 71.94      
4 A' 2962 2890 9.85      
5 A' 2898 2828 94.27      
6 A' 1717 1676 44.00      
7 A' 1535 1498 10.52      
8 A' 1523 1487 2.96      
9 A' 1448 1413 12.29      
10 A' 1380 1347 32.03      
11 A' 1227 1198 5.82      
12 A' 1159 1131 8.26      
13 A' 999 975 8.09      
14 A' 811 791 1.87      
15 A' 753 735 200.12      
16 A' 462 451 16.13      
17 A' 357 348 0.06      
18 A' 257 251 0.14      
19 A" 3575 3489 0.50      
20 A" 3076 3002 2.80      
21 A" 3056 2983 29.50      
22 A" 2957 2886 55.29      
23 A" 1516 1480 0.30      
24 A" 1510 1474 1.93      
25 A" 1432 1398 11.77      
26 A" 1421 1387 9.95      
27 A" 1257 1227 0.21      
28 A" 1032 1008 0.61      
29 A" 977 953 0.09      
30 A" 936 914 0.04      
31 A" 398 389 8.23      
32 A" 260 254 39.12      
33 A" 193 188 13.95      

Unscaled Zero Point Vibrational Energy (zpe) 26332.7 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 25700.7 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
0.26866 0.25622 0.14971

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 0.384 0.000
N2 -1.415 -0.126 0.000
H3 0.043 1.497 0.000
C4 0.706 -0.133 1.287
C5 0.706 -0.133 -1.287
H6 -1.937 0.127 -0.844
H7 -1.937 0.127 0.844
H8 0.694 -1.236 1.293
H9 0.694 -1.236 -1.293
H10 1.751 0.222 1.325
H11 1.751 0.222 -1.325
H12 0.189 0.229 2.195
H13 0.189 0.229 -2.195

Atom - Atom Distances (Å)
  C1 N2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.50451.11391.55661.55662.12812.12812.18582.18582.20152.20152.20812.2081
N21.50452.18202.48122.48121.02371.02372.71172.71173.44963.44962.74182.7418
H31.11392.18202.18052.18052.55082.55083.09283.09282.50982.50982.53852.5385
C41.55662.48122.18052.57473.40472.69221.10272.80611.10412.83591.10513.5386
C51.55662.48122.18052.57472.69223.40472.80611.10272.83591.10413.53861.1051
H62.12811.02372.55083.40472.69221.68733.65312.99694.27893.71983.70962.5211
H72.12811.02372.55082.69223.40471.68732.99693.65313.71984.27892.52113.7096
H82.18582.71173.09281.10272.80613.65312.99692.58601.80043.17731.79303.8164
H92.18582.71173.09282.80611.10272.99693.65312.58603.17731.80043.81641.7930
H102.20153.44962.50981.10412.83594.27893.71981.80043.17732.65031.78693.8504
H112.20153.44962.50982.83591.10413.71984.27893.17731.80042.65033.85041.7869
H122.20812.74182.53851.10513.53863.70962.52111.79303.81641.78693.85044.3890
H132.20812.74182.53853.53861.10512.52113.70963.81641.79303.85041.78694.3890

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 113.279 C1 N2 H7 113.279
C1 C4 H8 109.375 C1 C4 H10 110.523
C1 C4 H12 110.974 C1 C5 H9 109.375
C1 C5 H11 110.523 C1 C5 H13 110.974
N2 C1 H3 112.022 N2 C1 C4 108.291
N2 C1 C5 108.291 H3 C1 C4 108.340
H3 C1 C5 108.340 C4 C1 C5 111.592
H6 N2 H7 111.006 H8 C4 H10 109.345
H8 C4 H12 108.608 H9 C5 H11 109.345
H9 C5 H13 108.608 H10 C4 H12 107.972
H11 C5 H13 107.972
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability