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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-192.795134
Energy at 298.15K-192.802158
HF Energy-191.984837
Nuclear repulsion energy125.149604
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=FULL/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3862 3667 37.25      
2 A 3302 3135 5.32      
3 A 3287 3121 1.51      
4 A 3214 3052 3.18      
5 A 3206 3043 8.15      
6 A 3192 3031 23.02      
7 A 1531 1453 16.88      
8 A 1474 1400 2.68      
9 A 1439 1366 8.14      
10 A 1313 1247 53.81      
11 A 1259 1195 65.21      
12 A 1210 1149 9.05      
13 A 1208 1147 0.78      
14 A 1146 1088 1.01      
15 A 1069 1015 1.87      
16 A 1047 994 26.66      
17 A 1012 960 10.22      
18 A 955 907 25.27      
19 A 854 811 9.97      
20 A 835 793 6.31      
21 A 768 729 3.24      
22 A 414 393 21.75      
23 A 410 390 3.72      
24 A 322 306 102.78      

Unscaled Zero Point Vibrational Energy (zpe) 19164.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 18194.7 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=FULL/cc-pVTZ
ABC
0.56480 0.23413 0.20183

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.232 -0.015 0.483
C2 0.902 -0.739 -0.138
C3 0.877 0.771 -0.137
O4 -1.449 -0.112 -0.194
H5 -0.299 -0.022 1.559
H6 1.605 -1.241 0.500
H7 0.686 -1.221 -1.074
H8 1.560 1.295 0.506
H9 0.656 1.245 -1.076
H10 -1.890 0.737 -0.111

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.48241.49391.39651.07822.20872.17322.21982.19241.9152
C21.48241.50982.43422.20001.07411.07452.23222.20813.1585
C31.49391.50982.48882.21132.23262.20931.07471.07492.7674
O41.39652.43422.48882.09903.32922.56173.39522.65550.9605
H51.07822.20002.21132.09902.49673.05662.51013.07612.4287
H62.20871.07412.23263.32922.49671.82282.53633.09314.0622
H72.17321.07452.20932.56173.05661.82283.09652.46623.3759
H82.21982.23221.07473.39522.51012.53633.09651.82293.5493
H92.19242.20811.07492.65553.07613.09312.46621.82292.7696
H101.91523.15852.76740.96052.42874.06223.37593.54932.7696

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.894 C1 C2 H6 118.657
C1 C2 H7 115.486 C1 C3 C2 59.142
C1 C3 H8 118.677 C1 C3 H9 116.237
C1 O4 H10 107.246 C2 C1 C3 60.964
C2 C1 O4 115.430 C2 C1 H5 117.574
C2 C3 H8 118.500 C2 C3 H9 116.358
C3 C1 O4 118.840 C3 C1 H5 117.658
C3 C2 H6 118.569 C3 C2 H7 116.485
O4 C1 H5 115.432 H6 C2 H7 116.069
H8 C3 H9 115.998
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability