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All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-171.491110
Energy at 298.15K-171.499583
HF Energy-171.114819
Nuclear repulsion energy124.032396
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 MP2/3-21G*
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 3437 3270 1.58      
2 A 3314 3153 10.90      
3 A 3210 3054 4.31      
4 A 3130 2978 45.53      
5 A 1756 1670 9.20      
6 A 1556 1480 5.25      
7 A 1443 1373 22.13      
8 A 1219 1160 4.88      
9 A 1194 1136 1.23      
10 A 1135 1080 26.20      
11 A 1002 954 6.51      
12 A 834 794 0.39      
13 A 788 750 29.02      
14 A 766 728 165.70      
15 A 408 388 6.52      
16 A 3538 3365 0.04      
17 A 3300 3139 0.23      
18 A 3204 3048 10.63      
19 A 1539 1464 3.06      
20 A 1318 1254 0.89      
21 A 1245 1184 0.02      
22 A 1199 1141 0.52      
23 A 1145 1089 3.67      
24 A 915 871 2.16      
25 A 848 807 9.13      
26 A 411 391 11.88      
27 A 295 281 44.46      

Unscaled Zero Point Vibrational Energy (zpe) 22074.2 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 20999.2 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 MP2/3-21G*
ABC
0.53038 0.22116 0.19082

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.553 0.000
H2 -0.405 1.565 0.000
N3 1.448 0.348 0.000
C4 -0.805 -0.493 0.766
C5 -0.805 -0.493 -0.766
H6 1.887 0.736 0.838
H7 1.887 0.736 -0.838
H8 -1.704 -0.177 1.280
H9 -1.704 -0.177 -1.280
H10 -0.217 -1.261 1.251
H11 -0.217 -1.261 -1.251

Atom - Atom Distances (Å)
  C1 H2 N3 C4 C5 H6 H7 H8 H9 H10 H11
C11.09081.46241.52571.52572.07292.07292.25312.25312.21392.2139
H21.09082.21752.23212.23212.57812.57812.52232.52233.09653.0965
N31.46242.21752.52382.52381.02251.02253.44273.44272.63192.6319
C41.52572.23212.52381.53182.96023.36601.08312.25731.08202.2368
C51.52572.23212.52381.53183.36602.96022.25731.08312.23681.0820
H62.07292.57811.02252.96023.36601.67583.73214.26842.93033.5748
H72.07292.57811.02253.36602.96021.67584.26843.73213.57482.9303
H82.25312.52233.44271.08312.25733.73214.26842.56051.84043.1294
H92.25312.52233.44272.25731.08314.26843.73212.56053.12941.8404
H102.21393.09652.63191.08202.23682.93033.57481.84043.12942.5018
H112.21393.09652.63192.23681.08203.57482.93033.12941.84042.5018

picture of Cyclopropylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 111.855 C1 N3 H7 111.855
C1 C4 C5 59.868 C1 C4 H8 118.477
C1 C4 H10 115.143 C1 C5 C4 59.868
C1 C5 H9 118.477 C1 C5 H11 115.143
H2 C1 N3 119.869 H2 C1 C4 116.103
H2 C1 C5 116.103 N3 C1 C4 115.249
N3 C1 C5 115.249 C4 C1 C5 60.264
C4 C5 H9 118.352 C4 C5 H11 116.631
C5 C4 H8 118.352 C5 C4 H10 116.631
H6 N3 H7 110.074 H8 C4 H10 116.432
H9 C5 H11 116.432
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability