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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-172.711177
Energy at 298.15K-172.721759
HF Energy-172.325334
Nuclear repulsion energy134.497019
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 MP2/3-21G*
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' 3405 3239 4.24      
2 A' 3178 3023 41.03      
3 A' 3150 2996 39.65      
4 A' 3081 2931 2.50      
5 A' 2991 2845 69.39      
6 A' 1751 1666 21.62      
7 A' 1613 1534 7.81      
8 A' 1597 1519 3.50      
9 A' 1492 1420 8.30      
10 A' 1432 1362 24.55      
11 A' 1262 1201 7.24      
12 A' 1187 1129 5.80      
13 A' 1021 972 12.08      
14 A' 826 786 76.55      
15 A' 803 764 78.47      
16 A' 475 452 15.24      
17 A' 379 360 0.31      
18 A' 282 268 0.37      
19 A" 3507 3336 2.31      
20 A" 3173 3018 1.21      
21 A" 3146 2993 15.26      
22 A" 3078 2928 31.74      
23 A" 1594 1516 0.02      
24 A" 1588 1511 1.67      
25 A" 1476 1404 2.41      
26 A" 1461 1390 14.68      
27 A" 1314 1250 0.00      
28 A" 1068 1016 1.51      
29 A" 1006 957 0.37      
30 A" 976 928 0.13      
31 A" 405 385 6.93      
32 A" 300 285 48.62      
33 A" 242 230 8.58      

Unscaled Zero Point Vibrational Energy (zpe) 27129.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 25808.2 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 MP2/3-21G*
ABC
0.27369 0.26217 0.15359

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.392 0.000
N2 -1.400 -0.138 0.000
H3 0.053 1.496 0.000
C4 0.699 -0.135 1.270
C5 0.699 -0.135 -1.270
H6 -1.907 0.176 -0.834
H7 -1.907 0.176 0.834
H8 0.642 -1.228 1.268
H9 0.642 -1.228 -1.268
H10 1.747 0.181 1.294
H11 1.747 0.181 -1.294
H12 0.200 0.241 2.171
H13 0.200 0.241 -2.171

Atom - Atom Distances (Å)
  C1 N2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.49691.10461.54241.54242.09262.09262.15502.15502.18392.18392.18592.1859
N21.49692.18602.45262.45261.02531.02532.63882.63883.41703.41702.72372.7237
H31.10462.18602.16562.16562.50562.50563.06123.06122.50432.50432.51202.5120
C41.54242.45262.16562.54003.36332.65991.09382.76371.09522.78801.09693.4978
C51.54242.45262.16562.54002.65993.36332.76371.09382.78801.09523.49781.0969
H62.09261.02532.50563.36332.65991.66793.58952.94184.22813.68253.67102.4965
H72.09261.02532.50562.65993.36331.66792.94183.58953.68254.22812.49653.6710
H82.15502.63883.06121.09382.76373.58952.94182.53601.79063.12561.78043.7661
H92.15502.63883.06122.76371.09382.94183.58952.53603.12561.79063.76611.7804
H102.18393.41702.50431.09522.78804.22813.68251.79063.12562.58791.77933.7954
H112.18393.41702.50432.78801.09523.68254.22813.12561.79062.58793.79541.7793
H122.18592.72372.51201.09693.49783.67102.49651.78043.76611.77933.79544.3430
H132.18592.72372.51203.49781.09692.49653.67103.76611.78043.79541.77934.3430

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 110.743 C1 N2 H7 110.743
C1 C4 H8 108.457 C1 C4 H10 110.643
C1 C4 H12 110.698 C1 C5 H9 108.457
C1 C5 H11 110.643 C1 C5 H13 110.698
N2 C1 H3 113.484 N2 C1 C4 107.595
N2 C1 C5 107.595 H3 C1 C4 108.665
H3 C1 C5 108.665 C4 C1 C5 110.851
H6 N2 H7 108.854 H8 C4 H10 109.769
H8 C4 H12 108.723 H9 C5 H11 109.769
H9 C5 H13 108.723 H10 C4 H12 108.525
H11 C5 H13 108.525
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability