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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP4/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-192.587735
Energy at 298.15K-192.594710
HF Energy-191.923895
Nuclear repulsion energy123.449140
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/cc-pVDZ
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 3811 3685        
2 A 3264 3156        
3 A 3249 3141        
4 A 3162 3057        
5 A 3150 3045        
6 A 3125 3022        
7 A 1512 1462        
8 A 1439 1391        
9 A 1417 1370        
10 A 1318 1274        
11 A 1236 1196        
12 A 1189 1149        
13 A 1186 1147        
14 A 1122 1085        
15 A 1058 1023        
16 A 1045 1010        
17 A 992 959        
18 A 938 907        
19 A 833 805        
20 A 813 786        
21 A 753 728        
22 A 405 391        
23 A 400 387        
24 A 336 325        

Unscaled Zero Point Vibrational Energy (zpe) 18877.4 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 18252.5 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 MP4/cc-pVDZ
ABC
0.54798 0.22842 0.19677

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.243 -0.013 0.488
C2 0.913 -0.750 -0.136
C3 0.889 0.780 -0.140
O4 -1.465 -0.113 -0.201
H5 -0.313 -0.014 1.587
H6 1.627 -1.264 0.518
H7 0.697 -1.247 -1.089
H8 1.586 1.317 0.515
H9 0.670 1.265 -1.099
H10 -1.898 0.747 -0.097

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.50571.51831.40631.10182.24902.21122.26162.23231.9131
C21.50571.53082.46272.23931.09581.09582.26962.24623.1850
C31.51831.53082.51912.24912.27022.24731.09661.09652.7878
O41.40632.46272.51912.12923.37612.59783.44492.69520.9685
H51.10182.23932.24912.12922.54293.11442.55463.13292.4348
H62.24901.09582.27023.37612.54291.85602.58103.14984.1041
H72.21121.09582.24732.59783.11441.85603.15292.51263.4196
H82.26162.26961.09663.44492.55462.58103.15291.85663.5830
H92.23232.24621.09652.69523.13293.14982.51261.85662.8046
H101.91313.18502.78780.96852.43484.10413.41963.58302.8046

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.995 C1 C2 H6 118.805
C1 C2 H7 115.512 C1 C3 C2 59.184
C1 C3 H8 118.861 C1 C3 H9 116.303
C1 O4 H10 105.857 C2 C1 C3 60.821
C2 C1 O4 115.448 C2 C1 H5 117.519
C2 C3 H8 118.570 C2 C3 H9 116.537
C3 C1 O4 118.883 C3 C1 H5 117.394
C3 C2 H6 118.675 C3 C2 H7 116.675
O4 C1 H5 115.651 H6 C2 H7 115.747
H8 C3 H9 115.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability