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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: CCSD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)/6-311G*
 hartrees
Energy at 0K-192.608117
Energy at 298.15K-192.615122
HF Energy-191.945560
Nuclear repulsion energy123.921901
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 CCSD(T)/6-311G*
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 3792 3650        
2 A 3229 3109        
3 A 3212 3092        
4 A 3134 3017        
5 A 3122 3006        
6 A 3106 2990        
7 A 1530 1473        
8 A 1471 1416        
9 A 1436 1382        
10 A 1333 1283        
11 A 1243 1197        
12 A 1207 1162        
13 A 1202 1157        
14 A 1135 1093        
15 A 1074 1034        
16 A 1061 1021        
17 A 1000 963        
18 A 945 909        
19 A 846 815        
20 A 823 793        
21 A 766 737        
22 A 416 401        
23 A 409 393        
24 A 333 321        

Unscaled Zero Point Vibrational Energy (zpe) 18913.4 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 18206.1 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 CCSD(T)/6-311G*
ABC
0.55263 0.22983 0.19797

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.239 -0.017 0.487
C2 0.910 -0.746 -0.140
C3 0.887 0.779 -0.136
O4 -1.462 -0.111 -0.197
H5 -0.315 -0.024 1.578
H6 1.620 -1.260 0.504
H7 0.694 -1.236 -1.087
H8 1.577 1.310 0.517
H9 0.669 1.266 -1.085
H10 -1.900 0.742 -0.120

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49841.51291.40431.09342.23632.19842.24972.22321.9250
C21.49841.52542.45592.23021.08791.08762.25972.23613.1802
C31.51291.52542.51182.24202.25972.23631.08861.08842.7870
O41.40432.45592.51182.11483.36302.58913.42972.68790.9626
H51.09342.23022.24202.11482.53483.09632.54713.11832.4459
H62.23631.08792.25973.36302.53481.84122.57103.13234.0979
H72.19841.08762.23632.58913.09631.84123.13602.50233.4027
H82.24972.25971.08863.42972.54712.57103.13601.84123.5803
H92.22322.23611.08842.68793.11833.13232.50231.84122.7942
H101.92503.18022.78700.96262.44594.09793.40273.58032.7942

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.036 C1 C2 H6 118.837
C1 C2 H7 115.543 C1 C3 C2 59.096
C1 C3 H8 118.805 C1 C3 H9 116.498
C1 O4 H10 107.361 C2 C1 C3 60.868
C2 C1 O4 115.538 C2 C1 H5 117.904
C2 C3 H8 118.688 C2 C3 H9 116.638
C3 C1 O4 118.821 C3 C1 H5 117.785
C3 C2 H6 118.735 C3 C2 H7 116.712
O4 C1 H5 115.150 H6 C2 H7 115.634
H8 C3 H9 115.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability