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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-192.663707
Energy at 298.15K-192.670764
HF Energy-191.961419
Nuclear repulsion energy123.957171
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 MP4/6-311G**
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 3863 3746        
2 A 3255 3156        
3 A 3239 3141        
4 A 3156 3060        
5 A 3145 3049        
6 A 3131 3036        
7 A 1524 1478        
8 A 1468 1423        
9 A 1431 1387        
10 A 1330 1289        
11 A 1244 1206        
12 A 1209 1172        
13 A 1203 1166        
14 A 1142 1107        
15 A 1082 1049        
16 A 1068 1036        
17 A 1001 970        
18 A 944 916        
19 A 847 821        
20 A 828 802        
21 A 768 745        
22 A 419 407        
23 A 410 398        
24 A 359 348        

Unscaled Zero Point Vibrational Energy (zpe) 19031.0 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 18454.3 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 MP4/6-311G**
ABC
0.55197 0.23009 0.19817

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.239 -0.020 0.489
C2 0.911 -0.746 -0.142
C3 0.883 0.780 -0.135
O4 -1.463 -0.113 -0.195
H5 -0.311 -0.029 1.579
H6 1.625 -1.254 0.500
H7 0.695 -1.232 -1.089
H8 1.574 1.308 0.517
H9 0.661 1.266 -1.082
H10 -1.866 0.758 -0.132

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.50021.51281.40571.09162.23612.19902.24722.22101.9068
C21.50021.52622.45822.22941.08651.08632.25672.23473.1581
C31.51281.52622.51112.23972.25702.23501.08721.08712.7487
O41.40572.45822.51112.11713.36522.59043.42792.68340.9613
H51.09162.22942.23972.11712.53253.09482.54263.11452.4417
H62.23611.08652.25703.36522.53251.84152.56313.12824.0785
H72.19901.08632.23502.59043.09481.84153.13162.49883.3815
H82.24722.25671.08723.42792.54262.56313.13161.84193.5432
H92.22102.23471.08712.68343.11453.12822.49881.84192.7469
H101.90683.15812.74870.96132.44174.07853.38153.54322.7469

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.976 C1 C2 H6 118.775
C1 C2 H7 115.531 C1 C3 C2 59.157
C1 C3 H8 118.698 C1 C3 H9 116.399
C1 O4 H10 105.801 C2 C1 C3 60.867
C2 C1 O4 115.509 C2 C1 H5 117.808
C2 C3 H8 118.454 C2 C3 H9 116.541
C3 C1 O4 118.675 C3 C1 H5 117.713
C3 C2 H6 118.528 C3 C2 H7 116.620
O4 C1 H5 115.362 H6 C2 H7 115.886
H8 C3 H9 115.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability