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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-189.692538
Energy at 298.15K-189.699395
HF Energy-189.493287
Nuclear repulsion energy121.341297
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 MP2/STO-3G
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 3366 38.32      
2 A 3616 3152 0.07      
3 A 3610 3148 0.11      
4 A 3463 3019 2.03      
5 A 3452 3009 1.97      
6 A 3433 2994 6.44      
7 A 1692 1475 4.42      
8 A 1628 1419 0.19      
9 A 1615 1408 3.04      
10 A 1489 1299 39.64      
11 A 1335 1164 0.45      
12 A 1327 1157 0.28      
13 A 1289 1124 2.77      
14 A 1272 1109 0.21      
15 A 1253 1092 1.08      
16 A 1239 1080 0.60      
17 A 1101 960 0.71      
18 A 1056 921 9.63      
19 A 916 799 2.13      
20 A 907 790 0.57      
21 A 850 741 0.06      
22 A 409 357 6.63      
23 A 397 346 4.70      
24 A 318 277 68.67      

Unscaled Zero Point Vibrational Energy (zpe) 20762.4 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 18102.8 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 MP2/STO-3G
ABC
0.54441 0.21648 0.18763

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.253 0.002 0.477
C2 0.939 -0.756 -0.113
C3 0.920 0.777 -0.153
O4 -1.511 -0.120 -0.221
H5 -0.316 0.034 1.584
H6 1.629 -1.260 0.576
H7 0.773 -1.282 -1.063
H8 1.595 1.331 0.512
H9 0.747 1.248 -1.130
H10 -1.967 0.754 0.029

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.53091.54081.44401.10922.26802.25232.27732.26651.9247
C21.53091.53402.53352.25381.09791.09812.27542.25563.2780
C31.54081.53402.59212.25782.27682.25581.09791.09802.8928
O41.44402.53352.59212.17043.43452.69753.50652.79271.0172
H51.10922.25382.25782.17042.54413.15032.54713.15772.3794
H62.26801.09792.27683.43452.54411.84942.59153.15884.1578
H72.25231.09812.25582.69753.15031.84943.15942.53103.5843
H82.27732.27541.09793.50652.54712.59153.15941.84973.6414
H92.26652.25561.09802.79273.15773.15882.53101.84972.9928
H101.92473.27802.89281.01722.37944.15783.58433.64142.9928

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.362 C1 C2 H6 118.322
C1 C2 H7 116.945 C1 C3 C2 59.719
C1 C3 H8 118.345 C1 C3 H9 117.406
C1 O4 H10 101.478 C2 C1 C3 59.919
C2 C1 O4 116.748 C2 C1 H5 116.320
C2 C3 H8 118.729 C2 C3 H9 116.994
C3 C1 O4 120.520 C3 C1 H5 115.907
C3 C2 H6 118.852 C3 C2 H7 117.009
O4 C1 H5 115.819 H6 C2 H7 114.736
H8 C3 H9 114.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability