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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-173.966852
Energy at 298.15K-173.977484
HF Energy-173.303392
Nuclear repulsion energy135.874475
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 MP3/6-31+G**
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' 3588 3338 1.40      
2 A' 3230 3005 53.32      
3 A' 3212 2989 46.43      
4 A' 3132 2915 4.69      
5 A' 3046 2834 73.01      
6 A' 1715 1596 33.32      
7 A' 1575 1466 4.08      
8 A' 1562 1454 2.58      
9 A' 1482 1379 13.39      
10 A' 1440 1340 18.02      
11 A' 1257 1169 3.50      
12 A' 1210 1126 19.06      
13 A' 1042 969 4.75      
14 A' 917 853 126.17      
15 A' 853 794 1.46      
16 A' 486 452 10.76      
17 A' 374 348 0.10      
18 A' 280 261 0.28      
19 A" 3676 3420 0.59      
20 A" 3225 3001 0.66      
21 A" 3210 2987 21.17      
22 A" 3129 2911 35.44      
23 A" 1556 1448 0.09      
24 A" 1553 1445 0.29      
25 A" 1487 1384 13.70      
26 A" 1445 1344 0.02      
27 A" 1311 1220 0.04      
28 A" 1082 1007 1.07      
29 A" 1001 931 0.36      
30 A" 962 895 0.06      
31 A" 415 386 7.70      
32 A" 307 286 39.07      
33 A" 230 214 7.01      

Unscaled Zero Point Vibrational Energy (zpe) 27493.8 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 25583.0 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 MP3/6-31+G**
ABC
0.27977 0.26706 0.15618

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.293 0.220 0.000
N2 -0.914 1.051 0.000
H3 1.217 0.816 0.000
C4 0.293 -0.640 1.258
C5 0.293 -0.640 -1.258
H6 -0.915 1.655 -0.812
H7 -0.915 1.655 0.812
H8 -0.600 -1.263 1.279
H9 -0.600 -1.263 -1.279
H10 1.173 -1.280 1.289
H11 1.173 -1.280 -1.289
H12 0.296 -0.018 2.154
H13 0.296 -0.018 -2.154

Atom - Atom Distances (Å)
  C1 N2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.46491.09961.52371.52372.04382.04382.15212.15212.16542.16542.16742.1674
N21.46492.14402.42812.42811.01221.01222.66202.66203.38413.38412.69212.6921
H31.09962.14402.13422.13422.43092.43093.04263.04262.46132.46132.48692.4869
C41.52372.42812.13422.51583.31792.63131.08902.76031.08932.77021.09063.4682
C51.52372.42812.13422.51582.63133.31792.76031.08902.77021.08933.46821.0906
H62.04381.01222.43093.31792.63131.62373.60352.97214.17053.63403.61452.4635
H72.04381.01222.43092.63133.31791.62372.97213.60353.63404.17052.46353.6145
H82.15212.66203.04261.08902.76033.60352.97212.55721.77333.12071.76593.7597
H92.15212.66203.04262.76031.08902.97213.60352.55723.12071.77333.75971.7659
H102.16543.38412.46131.08932.77024.17053.63401.77333.12072.57871.76363.7710
H112.16543.38412.46132.77021.08933.63404.17053.12071.77332.57873.77101.7636
H122.16742.69212.48691.09063.46823.61452.46351.76593.75971.76363.77104.3084
H132.16742.69212.48693.46821.09062.46353.61453.75971.76593.77101.76364.3084

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 109.840 C1 N2 H7 109.840
C1 C4 H8 109.797 C1 C4 H10 110.837
C1 C4 H12 110.920 C1 C5 H9 109.797
C1 C5 H11 110.837 C1 C5 H13 110.920
N2 C1 H3 112.666 N2 C1 C4 108.657
N2 C1 C5 108.657 H3 C1 C4 107.798
H3 C1 C5 107.798 C4 C1 C5 111.295
H6 N2 H7 106.652 H8 C4 H10 108.983
H8 C4 H12 108.232 H9 C5 H11 108.983
H9 C5 H13 108.232 H10 C4 H12 108.000
H11 C5 H13 108.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability