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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-192.580422
Energy at 298.15K-192.587450
HF Energy-191.921090
Nuclear repulsion energy124.140166
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)/6-31G**
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 3860 3661        
2 A 3304 3134        
3 A 3288 3119        
4 A 3208 3042        
5 A 3196 3032        
6 A 3173 3010        
7 A 1559 1479        
8 A 1502 1425        
9 A 1455 1380        
10 A 1328 1259        
11 A 1258 1193        
12 A 1227 1164        
13 A 1214 1152        
14 A 1165 1105        
15 A 1105 1048        
16 A 1094 1037        
17 A 1013 960        
18 A 958 909        
19 A 855 811        
20 A 836 793        
21 A 775 735        
22 A 414 393        
23 A 408 387        
24 A 332 315        

Unscaled Zero Point Vibrational Energy (zpe) 19263.5 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 18271.4 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)/6-31G**
ABC
0.55709 0.22987 0.19829

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.236 -0.015 0.487
C2 0.911 -0.743 -0.138
C3 0.885 0.775 -0.138
O4 -1.463 -0.113 -0.199
H5 -0.310 -0.020 1.572
H6 1.617 -1.252 0.506
H7 0.701 -1.237 -1.077
H8 1.571 1.308 0.508
H9 0.669 1.260 -1.081
H10 -1.906 0.739 -0.105

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49531.50721.40851.08762.22782.19462.24002.21401.9252
C21.49531.51752.45702.22171.08231.08192.24912.22683.1833
C31.50721.51752.51112.23222.24862.22751.08291.08272.7917
O41.40852.45702.51112.11473.35812.59193.42402.68440.9649
H51.08762.22172.23222.11472.52283.08522.53623.10372.4359
H62.22781.08232.24863.35812.52281.82872.56053.11884.0921
H72.19461.08192.22752.59193.08521.82873.12212.49693.4127
H82.24002.24911.08293.42402.53622.56053.12211.82863.5762
H92.21402.22681.08272.68443.10373.11882.49691.82862.8022
H101.92523.18332.79170.96492.43594.09213.41273.57622.8022

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.029 C1 C2 H6 118.729
C1 C2 H7 115.830 C1 C3 C2 59.256
C1 C3 H8 118.816 C1 C3 H9 116.538
C1 O4 H10 106.930 C2 C1 C3 60.715
C2 C1 O4 115.557 C2 C1 H5 117.803
C2 C3 H8 118.800 C2 C3 H9 116.845
C3 C1 O4 118.875 C3 C1 H5 117.788
C3 C2 H6 118.796 C3 C2 H7 116.960
O4 C1 H5 115.216 H6 C2 H7 115.341
H8 C3 H9 115.219
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability