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All results from a given calculation for C3H7N (Cyclopropylamine)

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 C1 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-172.730358
Energy at 298.15K 
HF Energy-172.097632
Nuclear repulsion energy125.405311
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**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.54789 0.22490 0.19413

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 -0.311 0.409 0.000
H2 -1.265 0.933 0.000
N3 0.892 1.199 0.000
C4 -0.311 -0.889 0.751
C5 -0.311 -0.889 -0.751
H6 0.926 1.790 0.818
H7 0.926 1.790 -0.818
H8 -1.210 -1.179 1.273
H9 -1.210 -1.179 -1.273
H10 0.597 -1.166 1.262
H11 0.597 -1.166 -1.262

Atom - Atom Distances (Å)
  C1 H2 N3 C4 C5 H6 H7 H8 H9 H10 H11
C11.08801.43881.50041.50042.02632.02632.22592.22592.21362.2136
H21.08802.17302.18962.18962.49092.49092.46692.46693.07653.0765
N31.43882.17302.52442.52441.00991.00993.42013.42012.69672.6967
C41.50042.18962.52441.50192.95203.34251.07972.23401.07852.2260
C51.50042.18962.52441.50193.34252.95202.23401.07972.22601.0785
H62.02632.49091.00992.95203.34251.63653.68614.21383.00673.6294
H72.02632.49091.00993.34252.95201.63654.21383.68613.62943.0067
H82.22592.46693.42011.07972.23403.68614.21382.54701.80783.1143
H92.22592.46693.42012.23401.07974.21383.68612.54703.11431.8078
H102.21363.07652.69671.07852.22603.00673.62941.80783.11432.5248
H112.21363.07652.69672.22601.07853.62943.00673.11431.80782.5248

picture of Cyclopropylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 110.457 C1 N3 H7 110.457
C1 C4 C5 59.967 C1 C4 H8 118.338
C1 C4 H10 117.322 C1 C5 C4 59.967
C1 C5 H9 118.338 C1 C5 H11 117.322
H2 C1 N3 117.961 H2 C1 C4 114.610
H2 C1 C5 114.610 N3 C1 C4 118.369
N3 C1 C5 118.369 C4 C1 C5 60.066
C4 C5 H9 118.948 C4 C5 H11 118.308
C5 C4 H8 118.948 C5 C4 H10 118.308
H6 N3 H7 108.249 H8 C4 H10 113.785
H9 C5 H11 113.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability