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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-192.517343
Energy at 298.15K-192.524415
HF Energy-191.906216
Nuclear repulsion energy124.384910
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/6-31G*
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 3802 3568 21.68      
2 A 3305 3101 11.18      
3 A 3290 3087 3.09      
4 A 3215 3017 4.92      
5 A 3205 3007 10.88      
6 A 3187 2990 32.66      
7 A 1576 1479 14.08      
8 A 1512 1419 2.19      
9 A 1475 1384 6.48      
10 A 1354 1270 99.06      
11 A 1284 1204 37.42      
12 A 1238 1162 1.06      
13 A 1234 1157 5.69      
14 A 1175 1102 0.94      
15 A 1117 1048 7.28      
16 A 1109 1041 15.86      
17 A 1031 967 8.57      
18 A 979 918 25.49      
19 A 873 819 9.43      
20 A 854 801 6.47      
21 A 791 742 3.28      
22 A 423 397 23.27      
23 A 416 391 10.46      
24 A 339 318 118.87      

Unscaled Zero Point Vibrational Energy (zpe) 19391.5 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 18195.1 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/6-31G*
ABC
0.55923 0.23116 0.19940

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.235 -0.016 0.485
C2 0.910 -0.739 -0.138
C3 0.881 0.773 -0.137
O4 -1.458 -0.114 -0.198
H5 -0.313 -0.024 1.571
H6 1.617 -1.250 0.506
H7 0.701 -1.237 -1.078
H8 1.567 1.310 0.510
H9 0.664 1.262 -1.081
H10 -1.910 0.738 -0.104

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49011.50141.40361.08932.22562.19252.23752.21181.9291
C21.49011.51232.44922.21981.08471.08422.24732.22543.1834
C31.50141.51232.50162.23112.24712.22651.08531.08492.7913
O41.40362.44922.50162.10883.35272.58713.41702.67810.9690
H51.08932.21982.23112.10882.52273.08492.53763.10492.4366
H62.22561.08472.24713.35272.52271.83032.56073.12054.0946
H72.19251.08422.22652.58713.08491.83033.12392.49863.4151
H82.23752.24731.08533.41702.53762.56073.12391.83033.5769
H92.21182.22541.08492.67813.10493.12052.49861.83032.8024
H101.92913.18342.79130.96902.43664.09463.41513.57692.8024

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.003 C1 C2 H6 118.784
C1 C2 H7 115.896 C1 C3 C2 59.263
C1 C3 H8 118.887 C1 C3 H9 116.635
C1 O4 H10 107.376 C2 C1 C3 60.733
C2 C1 O4 115.614 C2 C1 H5 117.930
C2 C3 H8 118.876 C2 C3 H9 116.967
C3 C1 O4 118.855 C3 C1 H5 118.025
C3 C2 H6 118.903 C3 C2 H7 117.119
O4 C1 H5 114.962 H6 C2 H7 115.114
H8 C3 H9 114.995
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability