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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-173.611884
Energy at 298.15K-173.622235
HF Energy-173.236253
Nuclear repulsion energy133.273414
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/SDD
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' 3497 3376 1.22      
2 A' 3135 3026 74.96      
3 A' 3112 3004 67.59      
4 A' 3015 2910 9.68      
5 A' 2956 2853 91.08      
6 A' 1711 1651 45.01      
7 A' 1548 1494 12.94      
8 A' 1536 1483 4.82      
9 A' 1456 1406 14.71      
10 A' 1399 1350 28.89      
11 A' 1236 1193 11.83      
12 A' 1175 1134 11.94      
13 A' 1002 968 7.07      
14 A' 814 786 2.31      
15 A' 735 709 202.73      
16 A' 475 458 20.60      
17 A' 362 350 0.25      
18 A' 259 250 0.22      
19 A" 3624 3498 0.01      
20 A" 3129 3020 1.78      
21 A" 3108 3000 25.90      
22 A" 3012 2908 54.31      
23 A" 1530 1477 0.05      
24 A" 1526 1473 3.16      
25 A" 1441 1391 13.80      
26 A" 1434 1384 11.32      
27 A" 1274 1229 1.75      
28 A" 1038 1002 0.71      
29 A" 988 953 0.07      
30 A" 956 923 0.58      
31 A" 399 385 7.69      
32 A" 270 261 46.36      
33 A" 194 187 11.28      

Unscaled Zero Point Vibrational Energy (zpe) 26671.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 25746.2 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/SDD
ABC
0.26840 0.25701 0.14987

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.383 0.000
N2 -1.416 -0.120 0.000
H3 0.046 1.498 0.000
C4 0.706 -0.135 1.285
C5 0.706 -0.135 -1.285
H6 -1.939 0.128 -0.845
H7 -1.939 0.128 0.845
H8 0.688 -1.239 1.295
H9 0.688 -1.239 -1.295
H10 1.755 0.212 1.317
H11 1.755 0.212 -1.317
H12 0.194 0.233 2.194
H13 0.194 0.233 -2.194

Atom - Atom Distances (Å)
  C1 N2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.50261.11581.55481.55482.13042.13042.18682.18682.20072.20072.20792.2079
N21.50262.18032.48052.48051.02401.02402.71252.71253.44953.44952.74452.7445
H31.11582.18032.18022.18022.55542.55543.09533.09532.51152.51152.53692.5369
C41.55482.48052.18022.56953.40582.69411.10422.80591.10562.82681.10683.5357
C51.55482.48052.18022.56952.69413.40582.80591.10422.82681.10563.53571.1068
H62.13041.02402.55543.40582.69411.68963.65372.99584.28083.72483.71452.5264
H72.13041.02402.55542.69413.40581.68962.99583.65373.72484.28082.52643.7145
H82.18682.71253.09531.10422.80593.65372.99582.58951.80153.17281.79513.8192
H92.18682.71253.09532.80591.10422.99583.65372.58953.17281.80153.81921.7951
H102.20073.44952.51151.10562.82684.28083.72481.80153.17282.63421.79033.8426
H112.20073.44952.51152.82681.10563.72484.28083.17281.80152.63423.84261.7903
H122.20792.74452.53691.10683.53573.71452.52641.79513.81921.79033.84264.3885
H132.20792.74452.53693.53571.10682.52643.71453.81921.79513.84261.79034.3885

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 113.603 C1 N2 H7 113.603
C1 C4 H8 109.486 C1 C4 H10 110.492
C1 C4 H12 110.989 C1 C5 H9 109.486
C1 C5 H11 110.492 C1 C5 H13 110.989
N2 C1 H3 111.902 N2 C1 C4 108.437
N2 C1 C5 108.437 H3 C1 C4 108.325
H3 C1 C5 108.325 C4 C1 C5 111.445
H6 N2 H7 111.175 H8 C4 H10 109.221
H8 C4 H12 108.559 H9 C5 H11 109.221
H9 C5 H13 108.559 H10 C4 H12 108.045
H11 C5 H13 108.045
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability