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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-173.608554
Energy at 298.15K-173.618903
HF Energy-173.235471
Nuclear repulsion energy133.249816
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/LANL2DZ
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' 3499 3370 1.22      
2 A' 3136 3020 76.35      
3 A' 3113 2998 68.59      
4 A' 3016 2904 9.80      
5 A' 2958 2849 92.43      
6 A' 1711 1648 45.01      
7 A' 1548 1491 12.90      
8 A' 1536 1480 4.81      
9 A' 1457 1403 14.66      
10 A' 1400 1348 28.86      
11 A' 1236 1191 11.77      
12 A' 1175 1132 11.90      
13 A' 1002 965 7.01      
14 A' 814 784 2.10      
15 A' 733 706 204.26      
16 A' 475 458 20.72      
17 A' 363 349 0.26      
18 A' 259 249 0.21      
19 A" 3626 3493 0.01      
20 A" 3130 3014 1.81      
21 A" 3109 2994 26.17      
22 A" 3013 2902 54.85      
23 A" 1530 1474 0.06      
24 A" 1526 1469 3.16      
25 A" 1441 1388 13.51      
26 A" 1434 1381 11.55      
27 A" 1274 1227 1.76      
28 A" 1038 1000 0.68      
29 A" 988 951 0.07      
30 A" 957 921 0.57      
31 A" 399 385 7.65      
32 A" 271 261 46.44      
33 A" 194 187 11.03      

Unscaled Zero Point Vibrational Energy (zpe) 26679.2 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 25694.7 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/LANL2DZ
ABC
0.26833 0.25687 0.14980

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.383 0.000
N2 -1.416 -0.119 0.000
H3 0.046 1.498 0.000
C4 0.706 -0.135 1.285
C5 0.706 -0.135 -1.285
H6 -1.940 0.127 -0.845
H7 -1.940 0.127 0.845
H8 0.689 -1.240 1.295
H9 0.689 -1.240 -1.295
H10 1.755 0.213 1.318
H11 1.755 0.213 -1.318
H12 0.194 0.233 2.195
H13 0.194 0.233 -2.195

Atom - Atom Distances (Å)
  C1 N2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.50261.11581.55521.55522.13102.13102.18742.18742.20132.20132.20832.2083
N21.50262.18022.48102.48101.02391.02392.71362.71363.45013.45012.74472.7447
H31.11582.18022.18052.18052.55662.55663.09583.09582.51172.51172.53742.5374
C41.55522.48102.18052.57043.40662.69461.10432.80671.10572.82801.10683.5366
C51.55522.48102.18052.57042.69463.40662.80671.10432.82801.10573.53661.1068
H62.13101.02392.55663.40662.69461.68993.65452.99644.28183.72563.71512.5268
H72.13101.02392.55662.69463.40661.68992.99643.65453.72564.28182.52683.7151
H82.18742.71363.09581.10432.80673.65452.99642.59031.80163.17391.79513.8200
H92.18742.71363.09582.80671.10432.99643.65452.59033.17391.80163.82001.7951
H102.20133.45012.51171.10572.82804.28183.72561.80163.17392.63581.79053.8439
H112.20133.45012.51172.82801.10573.72564.28183.17391.80162.63583.84391.7905
H122.20832.74472.53741.10683.53663.71512.52681.79513.82001.79053.84394.3894
H132.20832.74472.53743.53661.10682.52683.71513.82001.79513.84391.79054.3894

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 113.665 C1 N2 H7 113.665
C1 C4 H8 109.495 C1 C4 H10 110.498
C1 C4 H12 110.985 C1 C5 H9 109.495
C1 C5 H11 110.498 C1 C5 H13 110.985
N2 C1 H3 111.894 N2 C1 C4 108.445
N2 C1 C5 108.445 H3 C1 C4 108.318
H3 C1 C5 108.318 C4 C1 C5 111.453
H6 N2 H7 111.222 H8 C4 H10 109.215
H8 C4 H12 108.554 H9 C5 H11 109.215
H9 C5 H13 108.554 H10 C4 H12 108.045
H11 C5 H13 108.045
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability