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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: QCISD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-192.588640
Energy at 298.15K-192.595611
HF Energy-191.923853
Nuclear repulsion energy123.423949
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 QCISD(T)/cc-pVDZ
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 3807 3629        
2 A 3255 3102        
3 A 3239 3087        
4 A 3155 3007        
5 A 3143 2995        
6 A 3119 2973        
7 A 1512 1441        
8 A 1437 1370        
9 A 1417 1350        
10 A 1322 1260        
11 A 1236 1178        
12 A 1188 1133        
13 A 1185 1130        
14 A 1122 1069        
15 A 1059 1009        
16 A 1046 997        
17 A 991 945        
18 A 937 893        
19 A 832 793        
20 A 813 775        
21 A 752 717        
22 A 404 386        
23 A 400 382        
24 A 335 319        

Unscaled Zero Point Vibrational Energy (zpe) 18853.2 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 17969.0 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 QCISD(T)/cc-pVDZ
ABC
0.54767 0.22834 0.19669

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.243 -0.014 0.488
C2 0.913 -0.750 -0.137
C3 0.889 0.781 -0.139
O4 -1.466 -0.113 -0.200
H5 -0.313 -0.016 1.587
H6 1.628 -1.264 0.517
H7 0.697 -1.247 -1.090
H8 1.585 1.318 0.517
H9 0.670 1.268 -1.098
H10 -1.897 0.748 -0.102

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.50631.51881.40611.10202.24962.21192.26202.23391.9142
C21.50631.53102.46352.24021.09631.09622.27042.24763.1849
C31.51881.53102.51922.24952.27062.24761.09691.09692.7860
O41.40612.46352.51922.12893.37722.59903.44492.69710.9685
H51.10202.24022.24952.12892.54373.11562.55463.13412.4382
H62.24961.09632.27063.37722.54371.85722.58173.15114.1052
H72.21191.09622.24762.59903.11561.85723.15392.51423.4185
H82.26202.27041.09693.44492.55462.58173.15391.85633.5817
H92.23392.24761.09692.69713.13413.15112.51421.85632.8019
H101.91423.18492.78600.96852.43824.10523.41853.58172.8019

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.996 C1 C2 H6 118.777
C1 C2 H7 115.500 C1 C3 C2 59.195
C1 C3 H8 118.835 C1 C3 H9 116.388
C1 O4 H10 105.959 C2 C1 C3 60.809
C2 C1 O4 115.485 C2 C1 H5 117.542
C2 C3 H8 118.591 C2 C3 H9 116.613
C3 C1 O4 118.878 C3 C1 H5 117.380
C3 C2 H6 118.656 C3 C2 H7 116.656
O4 C1 H5 115.634 H6 C2 H7 115.794
H8 C3 H9 115.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability