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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-31.908123
Energy at 298.15K-31.918640
HF Energy-31.375274
Nuclear repulsion energy79.246347
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-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' 3493 3316 0.91      
2 A' 3191 3030 65.15      
3 A' 3173 3012 60.47      
4 A' 3079 2923 7.94      
5 A' 3031 2878 81.13      
6 A' 1702 1616 40.75      
7 A' 1537 1459 8.33      
8 A' 1523 1446 3.62      
9 A' 1447 1373 19.05      
10 A' 1395 1324 17.59      
11 A' 1234 1172 7.50      
12 A' 1184 1125 30.98      
13 A' 1023 972 5.94      
14 A' 922 876 112.66      
15 A' 841 798 0.79      
16 A' 472 448 13.49      
17 A' 365 346 0.18      
18 A' 275 261 0.31      
19 A" 3597 3415 0.08      
20 A" 3188 3026 0.78      
21 A" 3170 3009 21.50      
22 A" 3077 2921 47.23      
23 A" 1516 1439 0.03      
24 A" 1513 1437 0.32      
25 A" 1459 1385 19.72      
26 A" 1406 1335 0.02      
27 A" 1288 1223 0.00      
28 A" 1070 1016 0.96      
29 A" 984 934 0.80      
30 A" 948 900 0.97      
31 A" 399 379 8.37      
32 A" 307 291 43.98      
33 A" 221 209 9.05      

Unscaled Zero Point Vibrational Energy (zpe) 27014.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 25647.6 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-31G*
ABC
0.27356 0.26195 0.15338

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.377 0.000
N2 -1.404 -0.117 0.000
H3 0.056 1.489 0.000
C4 0.695 -0.148 1.269
C5 0.695 -0.148 -1.269
H6 -1.891 0.267 -0.819
H7 -1.891 0.267 0.819
H8 0.664 -1.252 1.280
H9 0.664 -1.252 -1.280
H10 1.749 0.183 1.302
H11 1.749 0.183 -1.302
H12 0.191 0.224 2.181
H13 0.191 0.224 -2.181

Atom - Atom Distances (Å)
  C1 N2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.48811.11311.53951.53952.06352.06352.17552.17552.18932.18932.19442.1944
N21.48812.17012.45312.45311.02721.02722.68352.68353.42433.42432.72282.7228
H31.11312.17012.16772.16772.44002.44003.08543.08542.50332.50332.52462.5246
C41.53952.45312.16772.53843.34972.65781.10442.77801.10522.79881.10643.5065
C51.53952.45312.16772.53842.65783.34972.77801.10442.79881.10523.50651.1064
H62.06351.02722.44003.34972.65781.63733.63843.00784.21373.67303.65122.4880
H72.06351.02722.44002.65783.34971.63733.00783.63843.67304.21372.48803.6512
H82.17552.68353.08541.10442.77803.63843.00782.55981.79963.14731.79273.7919
H92.17552.68353.08542.77801.10443.00783.63842.55983.14731.79963.79191.7927
H102.18933.42432.50331.10522.79884.21373.67301.79963.14732.60471.78943.8161
H112.18933.42432.50332.79881.10523.67304.21373.14731.79962.60473.81611.7894
H122.19442.72282.52461.10643.50653.65122.48801.79273.79191.78943.81614.3615
H132.19442.72282.52463.50651.10642.48803.65123.79191.79273.81611.78944.3615

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 108.866 C1 N2 H7 108.866
C1 C4 H8 109.641 C1 C4 H10 110.672
C1 C4 H12 111.008 C1 C5 H9 109.641
C1 C5 H11 110.672 C1 C5 H13 111.008
N2 C1 H3 112.276 N2 C1 C4 108.223
N2 C1 C5 108.223 H3 C1 C4 108.543
H3 C1 C5 108.543 C4 C1 C5 111.055
H6 N2 H7 105.691 H8 C4 H10 109.066
H8 C4 H12 108.368 H9 C5 H11 109.066
H9 C5 H13 108.368 H10 C4 H12 108.024
H11 C5 H13 108.024
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability