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All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-172.386054
Energy at 298.15K-172.394553
HF Energy-172.005842
Nuclear repulsion energy123.945184
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 MP2/6-31G
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 3541 3388 0.25      
2 A 3289 3147 21.84      
3 A 3189 3052 6.23      
4 A 3113 2978 55.65      
5 A 1748 1672 17.32      
6 A 1557 1490 6.96      
7 A 1462 1399 27.85      
8 A 1281 1226 1.97      
9 A 1208 1156 2.39      
10 A 1151 1101 21.63      
11 A 1031 986 0.27      
12 A 854 817 2.29      
13 A 803 768 7.42      
14 A 693 663 248.50      
15 A 430 411 8.53      
16 A 3661 3503 1.17      
17 A 3275 3133 0.21      
18 A 3181 3043 15.80      
19 A 1536 1470 1.79      
20 A 1302 1246 3.22      
21 A 1252 1198 0.26      
22 A 1203 1151 1.52      
23 A 1157 1107 2.37      
24 A 929 889 2.06      
25 A 876 838 10.08      
26 A 415 397 8.45      
27 A 291 278 42.86      

Unscaled Zero Point Vibrational Energy (zpe) 22213.3 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 21253.7 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 MP2/6-31G
ABC
0.53492 0.21939 0.18881

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.541 0.000
H2 -0.419 1.553 0.000
N3 1.445 0.395 0.000
C4 -0.803 -0.506 0.763
C5 -0.803 -0.506 -0.763
H6 1.903 0.728 0.844
H7 1.903 0.728 -0.844
H8 -1.702 -0.192 1.289
H9 -1.702 -0.192 -1.289
H10 -0.229 -1.282 1.262
H11 -0.229 -1.282 -1.262

Atom - Atom Distances (Å)
  C1 H2 N3 C4 C5 H6 H7 H8 H9 H10 H11
C11.09511.45211.52411.52412.08992.08992.25732.25732.22872.2287
H21.09512.19402.22852.22852.60432.60432.52012.52013.10853.1085
N31.45212.19402.53902.53901.01611.01613.45103.45102.68402.6840
C41.52412.22852.53901.52702.97503.38031.08772.26241.08682.2438
C51.52412.22852.53901.52703.38032.97502.26241.08772.24381.0868
H62.08992.60431.01612.97503.38031.68713.74744.28842.95953.6078
H72.08992.60431.01613.38032.97501.68714.28843.74743.60782.9595
H82.25732.52013.45101.08772.26243.74744.28842.57731.83343.1410
H92.25732.52013.45102.26241.08774.28843.74742.57733.14101.8334
H102.22873.10852.68401.08682.24382.95953.60781.83343.14102.5236
H112.22873.10852.68402.24381.08683.60782.95953.14101.83342.5236

picture of Cyclopropylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 114.559 C1 N3 H7 114.559
C1 C4 C5 59.937 C1 C4 H8 118.651
C1 C4 H10 116.210 C1 C5 C4 59.937
C1 C5 H9 118.651 C1 C5 H11 116.210
H2 C1 N3 118.263 H2 C1 C4 115.643
H2 C1 C5 115.643 N3 C1 C4 117.080
N3 C1 C5 117.080 C4 C1 C5 60.126
C4 C5 H9 118.871 C4 C5 H11 117.292
C5 C4 H8 118.871 C5 C4 H10 117.292
H6 N3 H7 112.228 H8 C4 H10 114.945
H9 C5 H11 114.945
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability