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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-192.679823
Energy at 298.15K-192.686891
HF Energy-191.978227
Nuclear repulsion energy124.100266
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 MP4/TZVP
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 3819 3677        
2 A 3265 3144        
3 A 3249 3129        
4 A 3167 3049        
5 A 3156 3039        
6 A 3150 3033        
7 A 1525 1468        
8 A 1477 1422        
9 A 1426 1374        
10 A 1317 1268        
11 A 1239 1193        
12 A 1216 1171        
13 A 1204 1159        
14 A 1158 1115        
15 A 1099 1059        
16 A 1086 1046        
17 A 992 955        
18 A 946 911        
19 A 852 821        
20 A 827 796        
21 A 766 737        
22 A 423 407        
23 A 415 399        
24 A 356 343        

Unscaled Zero Point Vibrational Energy (zpe) 19064.5 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 18357.2 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 MP4/TZVP
ABC
0.55545 0.22998 0.19822

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.233 -0.021 0.487
C2 0.912 -0.743 -0.144
C3 0.882 0.778 -0.134
O4 -1.467 -0.114 -0.192
H5 -0.310 -0.031 1.572
H6 1.621 -1.249 0.498
H7 0.703 -1.225 -1.090
H8 1.565 1.305 0.521
H9 0.663 1.264 -1.078
H10 -1.869 0.762 -0.141

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49311.50631.41151.08702.22422.19402.23522.21481.9192
C21.49311.52142.46082.22281.08271.08282.25002.22743.1615
C31.50631.52142.51292.23262.24902.22701.08341.08362.7504
O41.41152.46082.51292.11113.36212.59783.42302.68690.9650
H51.08702.22282.23262.11112.52303.08812.53133.10552.4478
H62.22421.08272.24903.36212.52301.83532.55513.11754.0786
H72.19401.08282.22702.59783.08811.83533.12112.48933.3856
H82.23522.25001.08343.42302.53132.55513.12111.83603.5392
H92.21482.22741.08362.68693.10553.11752.48931.83602.7459
H101.91923.16152.75040.96502.44784.07863.38563.53922.7459

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.949 C1 C2 H6 118.556
C1 C2 H7 115.888 C1 C3 C2 59.094
C1 C3 H8 118.427 C1 C3 H9 116.616
C1 O4 H10 106.198 C2 C1 C3 60.957
C2 C1 O4 115.794 C2 C1 H5 118.121
C2 C3 H8 118.522 C2 C3 H9 116.525
C3 C1 O4 118.881 C3 C1 H5 117.940
C3 C2 H6 118.487 C3 C2 H7 116.550
O4 C1 H5 114.708 H6 C2 H7 115.883
H8 C3 H9 115.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability