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All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-172.707431
Energy at 298.15K 
HF Energy-172.103013
Nuclear repulsion energy125.332640
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
0.54655 0.22497 0.19409

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.324 0.421 0.000
H2 -1.261 0.972 0.000
N3 0.912 1.165 0.000
C4 -0.324 -0.877 0.754
C5 -0.324 -0.877 -0.754
H6 0.984 1.755 0.822
H7 0.984 1.755 -0.822
H8 -1.229 -1.172 1.267
H9 -1.229 -1.172 -1.267
H10 0.601 -1.145 1.246
H11 0.601 -1.145 -1.246

Atom - Atom Distances (Å)
  C1 H2 N3 C4 C5 H6 H7 H8 H9 H10 H11
C11.08741.44261.50181.50182.04092.04092.22782.22782.20422.2042
H21.08742.18202.20652.20652.51572.51572.49112.49113.08223.0822
N31.44262.18202.50372.50371.01421.01423.41353.41352.64282.6428
C41.50182.20652.50371.50892.94043.33551.08092.23431.08062.2195
C51.50182.20652.50371.50893.33552.94042.23431.08092.21951.0806
H62.04092.51571.01422.94043.33551.64313.69664.22242.95613.5821
H72.04092.51571.01423.33552.94041.64314.22243.69663.58212.9561
H82.22782.49113.41351.08092.23433.69664.22242.53431.82973.1082
H92.22782.49113.41352.23431.08094.22243.69662.53433.10821.8297
H102.20423.08222.64281.08062.21952.95613.58211.82973.10822.4910
H112.20423.08222.64282.21951.08063.58212.95613.10821.82972.4910

picture of Cyclopropylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 111.141 C1 N3 H7 111.141
C1 C4 C5 59.843 C1 C4 H8 118.307
C1 C4 H10 116.252 C1 C5 C4 59.843
C1 C5 H9 118.307 C1 C5 H11 116.252
H2 C1 N3 118.506 H2 C1 C4 115.987
H2 C1 C5 115.987 N3 C1 C4 116.482
N3 C1 C5 116.482 C4 C1 C5 60.314
C4 C5 H9 118.315 C4 C5 H11 117.031
C5 C4 H8 118.315 C5 C4 H10 117.031
H6 N3 H7 108.203 H8 C4 H10 115.666
H9 C5 H11 115.666
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability