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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-192.426221
Energy at 298.15K-192.433359
HF Energy-191.906974
Nuclear repulsion energy124.865539
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 CID/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3909 3611 30.93      
2 A 3357 3101 13.09      
3 A 3342 3087 3.46      
4 A 3268 3018 5.94      
5 A 3256 3007 13.50      
6 A 3243 2995 33.91      
7 A 1613 1490 15.80      
8 A 1543 1425 1.85      
9 A 1505 1391 8.67      
10 A 1378 1273 107.03      
11 A 1312 1212 39.61      
12 A 1266 1169 1.07      
13 A 1260 1164 5.00      
14 A 1204 1112 0.96      
15 A 1151 1063 2.43      
16 A 1140 1053 17.66      
17 A 1054 974 9.04      
18 A 1002 926 27.94      
19 A 890 823 10.58      
20 A 872 805 7.33      
21 A 806 745 3.34      
22 A 432 399 23.97      
23 A 424 392 9.60      
24 A 344 318 124.35      

Unscaled Zero Point Vibrational Energy (zpe) 19785.2 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 18275.6 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 CID/6-31G*
ABC
0.56436 0.23266 0.20063

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.235 -0.017 0.480
C2 0.908 -0.736 -0.137
C3 0.877 0.771 -0.135
O4 -1.453 -0.113 -0.197
H5 -0.314 -0.025 1.562
H6 1.612 -1.244 0.507
H7 0.707 -1.232 -1.075
H8 1.558 1.306 0.512
H9 0.666 1.259 -1.076
H10 -1.910 0.729 -0.104

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.48461.49591.39651.08462.21702.18622.22902.20531.9242
C21.48461.50682.44262.21021.08051.07992.23852.21763.1761
C31.49591.50682.49292.22122.23832.21871.08111.08072.7880
O41.39652.44262.49292.09713.34142.58573.40332.67300.9620
H51.08462.21022.22122.09712.51113.07402.52583.09342.4268
H62.21701.08052.23833.34142.51111.82222.55003.10844.0822
H72.18621.07992.21872.58573.07401.82223.11172.49093.4107
H82.22902.23851.08113.40332.52582.55003.11171.82223.5698
H92.20532.21761.08072.67303.09343.10842.49091.82222.8044
H101.92423.17612.78800.96202.42684.08223.41073.56982.8044

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.004 C1 C2 H6 118.754
C1 C2 H7 116.073 C1 C3 C2 59.262
C1 C3 H8 118.875 C1 C3 H9 116.792
C1 O4 H10 107.926 C2 C1 C3 60.734
C2 C1 O4 115.906 C2 C1 H5 117.851
C2 C3 H8 118.846 C2 C3 H9 117.018
C3 C1 O4 119.014 C3 C1 H5 117.919
C3 C2 H6 118.866 C3 C2 H7 117.173
O4 C1 H5 114.808 H6 C2 H7 115.018
H8 C3 H9 114.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability