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All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-172.652638
Energy at 298.15K-172.661181
HF Energy-172.081345
Nuclear repulsion energy125.409847
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=FULL/6-31G*
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' 3512 3309 0.39      
2 A' 3315 3124 11.34      
3 A' 3216 3030 4.36      
4 A' 3147 2966 44.20      
5 A' 1720 1620 18.64      
6 A' 1569 1478 14.14      
7 A' 1466 1382 17.32      
8 A' 1290 1216 0.40      
9 A' 1217 1147 8.21      
10 A' 1105 1041 18.57      
11 A' 1058 997 9.53      
12 A' 902 850 132.48      
13 A' 855 805 25.73      
14 A' 803 757 2.43      
15 A' 421 396 7.18      
16 A" 3612 3403 0.93      
17 A" 3305 3114 0.37      
18 A" 3211 3025 11.92      
19 A" 1512 1425 1.88      
20 A" 1311 1236 1.08      
21 A" 1238 1167 0.11      
22 A" 1176 1108 0.69      
23 A" 1108 1043 1.88      
24 A" 945 891 9.54      
25 A" 878 827 2.45      
26 A" 413 389 10.60      
27 A" 294 277 40.57      

Unscaled Zero Point Vibrational Energy (zpe) 22299.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 21011.0 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 MP2=FULL/6-31G*
ABC
0.54687 0.22571 0.19491

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.312 0.409 0.000
H2 -1.271 0.935 0.000
N3 0.892 1.194 0.000
C4 -0.312 -0.887 0.750
C5 -0.312 -0.887 -0.750
H6 0.933 1.787 0.824
H7 0.933 1.787 -0.824
H8 -1.215 -1.178 1.276
H9 -1.215 -1.178 -1.276
H10 0.602 -1.162 1.263
H11 0.602 -1.162 -1.263

Atom - Atom Distances (Å)
  C1 H2 N3 C4 C5 H6 H7 H8 H9 H10 H11
C11.09371.43741.49781.49782.03142.03142.22782.22782.21382.2138
H21.09372.17882.19172.19172.50212.50212.46912.46913.08273.0827
N31.43742.17882.51872.51871.01611.01613.42003.42002.68902.6890
C41.49782.19172.51871.49972.95083.34341.08512.23711.08392.2279
C51.49782.19172.51871.49973.34342.95082.23711.08512.22791.0839
H62.03142.50211.01612.95083.34341.64793.68924.22083.00013.6282
H72.03142.50211.01613.34342.95081.64794.22083.68923.62823.0001
H82.22782.46913.42001.08512.23713.68924.22082.55201.81773.1227
H92.22782.46913.42002.23711.08514.22083.68922.55203.12271.8177
H102.21383.08272.68901.08392.22793.00013.62821.81773.12272.5264
H112.21383.08272.68902.22791.08393.62823.00013.12271.81772.5264

picture of Cyclopropylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 110.601 C1 N3 H7 110.601
C1 C4 C5 59.958 C1 C4 H8 118.332
C1 C4 H10 117.173 C1 C5 C4 59.958
C1 C5 H9 118.332 C1 C5 H11 117.173
H2 C1 N3 118.176 H2 C1 C4 114.601
H2 C1 C5 114.601 N3 C1 C4 118.196
N3 C1 C5 118.196 C4 C1 C5 60.084
C4 C5 H9 119.006 C4 C5 H11 118.271
C5 C4 H8 119.006 C5 C4 H10 118.271
H6 N3 H7 108.360 H8 C4 H10 113.866
H9 C5 H11 113.866
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability