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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: QCISD(T)=FULL/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)=FULL/cc-pVDZ
 hartrees
Energy at 0K-192.597957
Energy at 298.15K-192.604936
HF Energy-191.924105
Nuclear repulsion energy123.531106
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)=FULL/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 3811 3654        
2 A 3261 3128        
3 A 3245 3112        
4 A 3161 3031        
5 A 3149 3019        
6 A 3125 2997        
7 A 1515 1452        
8 A 1439 1380        
9 A 1419 1361        
10 A 1323 1269        
11 A 1238 1187        
12 A 1190 1141        
13 A 1186 1137        
14 A 1124 1078        
15 A 1060 1017        
16 A 1047 1004        
17 A 993 952        
18 A 940 901        
19 A 833 799        
20 A 814 781        
21 A 753 722        
22 A 406 389        
23 A 401 385        
24 A 336 322        

Unscaled Zero Point Vibrational Energy (zpe) 18883.7 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 18109.5 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)=FULL/cc-pVDZ
ABC
0.54847 0.22881 0.19709

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.242 -0.014 0.488
C2 0.913 -0.749 -0.137
C3 0.887 0.781 -0.139
O4 -1.464 -0.113 -0.200
H5 -0.314 -0.017 1.586
H6 1.628 -1.261 0.516
H7 0.697 -1.247 -1.089
H8 1.584 1.317 0.516
H9 0.667 1.266 -1.097
H10 -1.898 0.746 -0.099

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.50491.51701.40541.10102.24762.21032.25992.23081.9137
C21.50491.53002.46092.23861.09531.09522.26812.24563.1837
C31.51701.53002.51612.24912.26852.24671.09601.09592.7857
O41.40542.46092.51612.12673.37442.59643.44172.69190.9680
H51.10102.23862.24912.12672.54233.11262.55513.13182.4350
H62.24761.09532.26853.37442.54231.85502.57833.14824.1029
H72.21031.09522.24672.59643.11261.85503.15152.51323.4179
H82.25992.26811.09603.44172.55512.57833.15151.85533.5811
H92.23082.24561.09592.69193.13183.14822.51321.85532.8009
H101.91373.18372.78570.96802.43504.10293.41793.58112.8009

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.973 C1 C2 H6 118.789
C1 C2 H7 115.539 C1 C3 C2 59.192
C1 C3 H8 118.854 C1 C3 H9 116.323
C1 O4 H10 106.001 C2 C1 C3 60.834
C2 C1 O4 115.430 C2 C1 H5 117.588
C2 C3 H8 118.541 C2 C3 H9 116.592
C3 C1 O4 118.806 C3 C1 H5 117.548
C3 C2 H6 118.625 C3 C2 H7 116.730
O4 C1 H5 115.566 H6 C2 H7 115.746
H8 C3 H9 115.656
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability