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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-173.999345
Energy at 298.15K-174.009901
HF Energy-173.349963
Nuclear repulsion energy136.061793
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/TZVP
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' 3525 3341 0.26      
2 A' 3179 3013 46.27      
3 A' 3164 3000 40.55      
4 A' 3078 2918 5.66      
5 A' 3010 2853 66.10      
6 A' 1655 1569 38.20      
7 A' 1531 1451 7.81      
8 A' 1518 1439 3.46      
9 A' 1441 1366 17.22      
10 A' 1404 1331 18.32      
11 A' 1231 1167 4.79      
12 A' 1184 1122 14.49      
13 A' 1023 969 4.89      
14 A' 880 834 127.97      
15 A' 842 798 3.95      
16 A' 480 455 10.26      
17 A' 368 349 0.12      
18 A' 282 267 0.20      
19 A" 3626 3437 0.28      
20 A" 3174 3009 0.13      
21 A" 3162 2997 20.53      
22 A" 3075 2915 35.41      
23 A" 1508 1430 0.56      
24 A" 1508 1429 0.15      
25 A" 1442 1367 16.10      
26 A" 1406 1333 0.18      
27 A" 1281 1214 0.00      
28 A" 1060 1005 1.38      
29 A" 984 933 0.33      
30 A" 949 900 0.01      
31 A" 415 393 11.57      
32 A" 295 280 31.03      
33 A" 211 200 8.04      

Unscaled Zero Point Vibrational Energy (zpe) 26944.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 25540.4 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/TZVP
ABC
0.28053 0.26856 0.15696

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.295 0.220 0.000
N2 -0.916 1.046 0.000
H3 1.212 0.826 0.000
C4 0.295 -0.638 1.254
C5 0.295 -0.638 -1.254
H6 -0.925 1.651 -0.815
H7 -0.925 1.651 0.815
H8 -0.596 -1.268 1.270
H9 -0.596 -1.268 -1.270
H10 1.180 -1.273 1.289
H11 1.180 -1.273 -1.289
H12 0.290 -0.017 2.153
H13 0.290 -0.017 -2.153

Atom - Atom Distances (Å)
  C1 N2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.46591.09981.51941.51942.04902.04902.14912.14912.16252.16252.16572.1657
N21.46592.13982.42382.42381.01441.01442.65882.65883.38203.38202.68702.6870
H31.09982.13982.13492.13492.43132.43133.04403.04402.46402.46402.48912.4891
C41.51942.42382.13492.50863.31732.63011.09092.74991.09072.76751.09183.4630
C51.51942.42382.13492.50862.63013.31732.74991.09092.76751.09073.46301.0918
H62.04901.01442.43133.31732.63011.62923.60152.97194.17243.63423.61432.4595
H72.04901.01442.43132.63013.31731.62922.97193.60153.63424.17242.45953.6143
H82.14912.65883.04401.09092.74993.60152.97192.54011.77633.11541.76853.7502
H92.14912.65883.04402.74991.09092.97193.60152.54013.11541.77633.75021.7685
H102.16253.38202.46401.09072.76754.17243.63421.77633.11542.57881.76513.7707
H112.16253.38202.46402.76751.09073.63424.17243.11541.77632.57883.77071.7651
H122.16572.68702.48911.09183.46303.61432.45951.76853.75021.76513.77074.3054
H132.16572.68702.48913.46301.09182.45953.61433.75021.76853.77071.76514.3054

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 110.061 C1 N2 H7 110.061
C1 C4 H8 109.745 C1 C4 H10 110.820
C1 C4 H12 111.013 C1 C5 H9 109.745
C1 C5 H11 110.820 C1 C5 H13 111.013
N2 C1 H3 112.237 N2 C1 C4 108.548
N2 C1 C5 108.548 H3 C1 C4 108.126
H3 C1 C5 108.126 C4 C1 C5 111.285
H6 N2 H7 106.833 H8 C4 H10 109.016
H8 C4 H12 108.236 H9 C5 H11 109.016
H9 C5 H13 108.236 H10 C4 H12 107.940
H11 C5 H13 107.940
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability