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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP3=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3=FULL/6-311G*
 hartrees
Energy at 0K-192.655180
Energy at 298.15K-192.662249
HF Energy-191.946666
Nuclear repulsion energy124.487583
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 MP3=FULL/6-311G*
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 3895 3895 16.29      
2 A 3285 3285 14.19      
3 A 3269 3269 3.47      
4 A 3190 3190 5.79      
5 A 3178 3178 13.07      
6 A 3168 3168 32.38      
7 A 1558 1558 17.29      
8 A 1491 1491 4.34      
9 A 1461 1461 2.59      
10 A 1356 1356 115.35      
11 A 1273 1273 33.62      
12 A 1227 1227 3.71      
13 A 1224 1224 0.53      
14 A 1155 1155 0.88      
15 A 1095 1095 6.56      
16 A 1083 1083 19.30      
17 A 1024 1024 9.20      
18 A 967 967 27.62      
19 A 864 864 9.69      
20 A 842 842 7.27      
21 A 783 783 3.66      
22 A 426 426 29.89      
23 A 417 417 8.96      
24 A 337 337 123.24      

Unscaled Zero Point Vibrational Energy (zpe) 19283.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19283.7 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 MP3=FULL/6-311G*
ABC
0.55776 0.23190 0.19972

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.239 -0.019 0.484
C2 0.908 -0.742 -0.140
C3 0.881 0.777 -0.134
O4 -1.454 -0.111 -0.196
H5 -0.315 -0.027 1.570
H6 1.616 -1.252 0.502
H7 0.696 -1.230 -1.083
H8 1.567 1.306 0.517
H9 0.665 1.263 -1.079
H10 -1.896 0.735 -0.122

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49261.50621.39601.08852.22762.19032.24002.21441.9190
C21.49261.51872.44612.22081.08351.08322.24942.22733.1693
C31.50621.51872.49882.23162.24992.22741.08411.08412.7770
O41.39602.44612.49882.10343.34942.58133.41232.67560.9567
H51.08852.22082.23162.10342.52413.08382.53523.10492.4382
H62.22761.08352.24993.34942.52411.83352.55903.11954.0833
H72.19031.08322.22742.58133.08381.83353.12292.49343.3912
H82.24002.24941.08413.41232.53522.55903.12291.83333.5674
H92.21442.22731.08412.67563.10493.11952.49341.83332.7842
H101.91903.16932.77700.95672.43824.08333.39123.56742.7842

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.018 C1 C2 H6 118.836
C1 C2 H7 115.575 C1 C3 C2 59.131
C1 C3 H8 118.799 C1 C3 H9 116.546
C1 O4 H10 107.845 C2 C1 C3 60.851
C2 C1 O4 115.694 C2 C1 H5 117.869
C2 C3 H8 118.637 C2 C3 H9 116.688
C3 C1 O4 118.807 C3 C1 H5 117.741
C3 C2 H6 118.721 C3 C2 H7 116.761
O4 C1 H5 115.125 H6 C2 H7 115.602
H8 C3 H9 115.462
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability