return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-192.525509
Energy at 298.15K-192.532574
HF Energy-191.921436
Nuclear repulsion energy124.516673
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 MP2/6-31G**
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 3873 3627 23.03      
2 A 3348 3135 9.03      
3 A 3333 3122 2.56      
4 A 3244 3038 4.43      
5 A 3234 3028 9.49      
6 A 3211 3007 33.08      
7 A 1569 1470 12.93      
8 A 1510 1414 1.03      
9 A 1464 1371 11.81      
10 A 1325 1241 61.38      
11 A 1271 1190 58.08      
12 A 1237 1158 0.34      
13 A 1225 1147 9.09      
14 A 1174 1099 0.78      
15 A 1109 1039 8.10      
16 A 1099 1029 15.09      
17 A 1027 962 10.41      
18 A 969 908 25.38      
19 A 867 812 10.30      
20 A 849 795 5.35      
21 A 785 735 2.77      
22 A 418 391 27.21      
23 A 413 387 5.76      
24 A 339 317 111.72      

Unscaled Zero Point Vibrational Energy (zpe) 19445.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 18210.9 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 MP2/6-31G**
ABC
0.56132 0.23116 0.19951

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.234 -0.013 0.484
C2 0.907 -0.740 -0.137
C3 0.884 0.771 -0.139
O4 -1.459 -0.112 -0.197
H5 -0.303 -0.017 1.568
H6 1.609 -1.249 0.507
H7 0.695 -1.233 -1.074
H8 1.569 1.303 0.506
H9 0.668 1.252 -1.081
H10 -1.903 0.739 -0.101

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.48891.50091.40541.08562.22002.18622.23272.20561.9220
C21.48891.51112.44902.21211.07991.07972.24162.21783.1761
C31.50091.51112.50492.22272.24132.21891.08061.08042.7875
O41.40542.44902.50492.11203.34752.58203.41602.67710.9652
H51.08562.21212.22272.11202.51093.07482.52493.09332.4322
H62.22001.07992.24133.34752.51091.82582.55263.10894.0820
H72.18621.07972.21892.58203.07481.82583.11232.48473.4040
H82.23272.24161.08063.41602.52492.55263.11231.82583.5696
H92.20562.21781.08042.67713.09333.10892.48471.82582.7985
H101.92203.17612.78750.96522.43224.08203.40403.56962.7985

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.036 C1 C2 H6 118.720
C1 C2 H7 115.752 C1 C3 C2 59.247
C1 C3 H8 118.835 C1 C3 H9 116.457
C1 O4 H10 106.869 C2 C1 C3 60.717
C2 C1 O4 115.566 C2 C1 H5 117.604
C2 C3 H8 118.813 C2 C3 H9 116.720
C3 C1 O4 119.021 C3 C1 H5 117.589
C3 C2 H6 118.825 C3 C2 H7 116.859
O4 C1 H5 115.358 H6 C2 H7 115.434
H8 C3 H9 115.326
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability