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: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-191.218141
Energy at 298.15K-191.225134
HF Energy-190.830183
Nuclear repulsion energy122.499648
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 MP2/3-21G
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 3494 3335 1.48      
2 A 3315 3164 7.58      
3 A 3298 3148 1.77      
4 A 3214 3068 3.42      
5 A 3204 3058 7.11      
6 A 3183 3039 31.34      
7 A 1558 1487 4.78      
8 A 1538 1468 3.73      
9 A 1464 1397 3.10      
10 A 1329 1269 57.54      
11 A 1242 1185 0.45      
12 A 1210 1155 3.91      
13 A 1193 1139 4.01      
14 A 1179 1126 56.97      
15 A 1143 1091 4.11      
16 A 1125 1074 22.66      
17 A 964 920 8.75      
18 A 927 885 23.83      
19 A 848 810 10.00      
20 A 825 787 3.46      
21 A 768 733 5.81      
22 A 400 382 24.81      
23 A 379 362 10.99      
24 A 345 329 126.36      

Unscaled Zero Point Vibrational Energy (zpe) 19072.3 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 18204.5 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 MP2/3-21G
ABC
0.54340 0.22327 0.19292

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.228 -0.004 0.502
C2 0.913 -0.760 -0.138
C3 0.908 0.780 -0.149
O4 -1.487 -0.112 -0.201
H5 -0.282 0.004 1.587
H6 1.621 -1.275 0.499
H7 0.667 -1.246 -1.073
H8 1.606 1.306 0.491
H9 0.682 1.251 -1.098
H10 -1.956 0.757 -0.093

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.51041.52611.44561.08672.24322.19582.25372.22761.9796
C21.51041.53992.48642.23281.08231.08232.26732.24003.2455
C31.52611.53992.55632.24382.26932.23971.08281.08292.8649
O41.44562.48642.55632.15873.39082.58543.47192.71450.9934
H51.08672.23282.24382.15872.53763.08812.54253.11382.4880
H62.24321.08232.26933.39082.53761.83872.58033.13184.1558
H72.19581.08232.23972.58543.08811.83873.13632.49693.4426
H82.25372.26731.08283.47192.54252.58033.13631.83833.6512
H92.22762.24001.08292.71453.11383.13182.49691.83832.8665
H101.97963.24552.86490.99342.48804.15583.44263.65122.8665

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.034 C1 C2 H6 118.886
C1 C2 H7 114.754 C1 C3 C2 59.022
C1 C3 H8 118.514 C1 C3 H9 116.221
C1 O4 H10 107.050 C2 C1 C3 60.944
C2 C1 O4 114.501 C2 C1 H5 117.649
C2 C3 H8 118.614 C2 C3 H9 116.218
C3 C1 O4 118.650 C3 C1 H5 117.363
C3 C2 H6 118.826 C3 C2 H7 116.233
O4 C1 H5 116.240 H6 C2 H7 116.307
H8 C3 H9 116.164
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability