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

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-173.807477
Energy at 298.15K-173.818170
HF Energy-173.285333
Nuclear repulsion energy136.067612
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 CID/6-31G*
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' 3602 3327 0.58      
2 A' 3243 2996 54.34      
3 A' 3223 2977 48.81      
4 A' 3152 2911 4.07      
5 A' 3064 2830 75.88      
6 A' 1770 1635 40.66      
7 A' 1601 1479 5.94      
8 A' 1588 1467 3.07      
9 A' 1514 1398 16.86      
10 A' 1469 1357 17.63      
11 A' 1281 1183 4.73      
12 A' 1239 1144 26.50      
13 A' 1060 979 4.41      
14 A' 941 870 138.86      
15 A' 869 803 0.32      
16 A' 498 460 12.19      
17 A' 384 355 0.13      
18 A' 286 264 0.28      
19 A" 3689 3408 0.04      
20 A" 3237 2990 0.97      
21 A" 3220 2974 20.81      
22 A" 3147 2907 38.25      
23 A" 1581 1461 0.22      
24 A" 1579 1458 0.32      
25 A" 1520 1404 17.46      
26 A" 1475 1363 0.02      
27 A" 1335 1233 0.00      
28 A" 1101 1017 0.91      
29 A" 1020 942 0.42      
30 A" 982 907 0.20      
31 A" 423 391 6.40      
32 A" 315 291 45.45      
33 A" 236 218 7.37      

Unscaled Zero Point Vibrational Energy (zpe) 27820.7 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 25698.0 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 CID/6-31G*
ABC
0.28096 0.26785 0.15675

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.365 0.000
N2 -1.386 -0.103 0.000
H3 0.067 1.463 0.000
C4 0.686 -0.148 1.257
C5 0.686 -0.148 -1.257
H6 -1.873 0.260 -0.810
H7 -1.873 0.260 0.810
H8 0.652 -1.237 1.280
H9 0.652 -1.237 -1.280
H10 1.728 0.172 1.291
H11 1.728 0.172 -1.291
H12 0.192 0.226 2.155
H13 0.192 0.226 -2.155

Atom - Atom Distances (Å)
  C1 N2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.46261.09941.52121.52122.04362.04362.15152.15152.16562.16562.16762.1676
N21.46262.13542.42392.42391.01241.01242.65982.65983.38193.38192.69042.6904
H31.09942.13542.13492.13492.42222.42223.04423.04422.46812.46812.48762.4876
C41.52122.42392.13492.51333.31502.63011.08952.76031.09002.77111.09133.4671
C51.52122.42392.13492.51332.63013.31502.76031.08952.77111.09003.46711.0913
H62.04361.01242.42223.31502.63011.62033.60282.97224.17023.63403.61312.4643
H72.04361.01242.42222.63013.31501.62032.97223.60283.63404.17022.46433.6131
H82.15152.65983.04421.08952.76033.60282.97222.55921.77323.12301.76523.7609
H92.15152.65983.04422.76031.08952.97223.60282.55923.12301.77323.76091.7652
H102.16563.38192.46811.09002.77114.17023.63401.77323.12302.58251.76283.7731
H112.16563.38192.46812.77111.09003.63404.17023.12301.77322.58253.77311.7628
H122.16762.69042.48761.09133.46713.61312.46431.76523.76091.76283.77314.3092
H132.16762.69042.48763.46711.09132.46433.61313.76091.76523.77311.76284.3092

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 109.983 C1 N2 H7 109.983
C1 C4 H8 109.890 C1 C4 H10 110.986
C1 C4 H12 111.073 C1 C5 H9 109.890
C1 C5 H11 110.986 C1 C5 H13 111.073
N2 C1 H3 112.138 N2 C1 C4 108.639
N2 C1 C5 108.639 H3 C1 C4 108.028
H3 C1 C5 108.028 C4 C1 C5 111.399
H6 N2 H7 106.297 H8 C4 H10 108.886
H8 C4 H12 108.082 H9 C5 H11 108.886
H9 C5 H13 108.082 H10 C4 H12 107.835
H11 C5 H13 107.835
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability