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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-192.568212
Energy at 298.15K-192.575284
HF Energy-191.927924
Nuclear repulsion energy124.348286
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 MP3/6-31+G**
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 3937 3664 32.20      
2 A 3340 3108 11.95      
3 A 3325 3094 2.81      
4 A 3245 3019 6.66      
5 A 3234 3009 14.54      
6 A 3229 3004 22.84      
7 A 1573 1463 14.39      
8 A 1512 1407 1.18      
9 A 1460 1359 16.33      
10 A 1328 1235 66.80      
11 A 1275 1186 54.70      
12 A 1237 1151 0.45      
13 A 1225 1140 5.40      
14 A 1175 1094 1.32      
15 A 1120 1042 3.37      
16 A 1109 1032 18.14      
17 A 1025 954 11.77      
18 A 973 906 28.21      
19 A 871 810 10.83      
20 A 848 789 9.47      
21 A 785 730 4.80      
22 A 423 393 17.31      
23 A 417 388 8.79      
24 A 330 307 128.12      

Unscaled Zero Point Vibrational Energy (zpe) 19496.7 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 18141.7 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 MP3/6-31+G**
ABC
0.55904 0.23052 0.19876

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.233 -0.016 0.485
C2 0.910 -0.742 -0.139
C3 0.884 0.775 -0.136
O4 -1.461 -0.112 -0.196
H5 -0.313 -0.026 1.565
H6 1.613 -1.249 0.504
H7 0.704 -1.232 -1.079
H8 1.565 1.304 0.514
H9 0.671 1.261 -1.077
H10 -1.914 0.733 -0.118

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49121.50321.40701.08342.22042.19132.23152.21131.9357
C21.49121.51692.45412.21641.07961.07952.24532.22423.1856
C31.50321.51692.50752.22872.24452.22471.08021.08012.7977
O41.40702.45412.50752.10443.35192.59273.41572.68490.9612
H51.08342.21642.22872.10442.51603.07872.53003.09952.4437
H62.22041.07962.24453.35192.51601.82542.55343.11224.0930
H72.19131.07952.22472.59273.07871.82543.11612.49333.4112
H82.23152.24531.08023.41572.53002.55343.11611.82523.5816
H92.21132.22421.08012.68493.09953.11222.49331.82522.8076
H101.93573.18562.79770.96122.44374.09303.41123.58162.8076

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.955 C1 C2 H6 118.591
C1 C2 H7 116.032 C1 C3 C2 59.173
C1 C3 H8 118.570 C1 C3 H9 116.792
C1 O4 H10 108.166 C2 C1 C3 60.872
C2 C1 O4 115.690 C2 C1 H5 117.970
C2 C3 H8 118.693 C2 C3 H9 116.837
C3 C1 O4 118.962 C3 C1 H5 118.097
C3 C2 H6 118.663 C3 C2 H7 116.920
O4 C1 H5 114.729 H6 C2 H7 115.438
H8 C3 H9 115.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability