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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-192.750398
Energy at 298.15K-192.757473
HF Energy-191.978468
Nuclear repulsion energy124.211864
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 CCSD(T)=FULL/TZVP
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 3830 3661        
2 A 3258 3115        
3 A 3243 3100        
4 A 3162 3023        
5 A 3151 3013        
6 A 3147 3008        
7 A 1527 1460        
8 A 1478 1413        
9 A 1431 1368        
10 A 1323 1265        
11 A 1243 1188        
12 A 1217 1164        
13 A 1208 1155        
14 A 1160 1109        
15 A 1102 1054        
16 A 1089 1041        
17 A 997 953        
18 A 948 907        
19 A 854 816        
20 A 829 792        
21 A 768 734        
22 A 424 405        
23 A 416 398        
24 A 355 340        

Unscaled Zero Point Vibrational Energy (zpe) 19079.7 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 18240.2 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 CCSD(T)=FULL/TZVP
ABC
0.55636 0.23044 0.19860

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.234 -0.022 0.487
C2 0.912 -0.741 -0.144
C3 0.880 0.778 -0.133
O4 -1.465 -0.114 -0.192
H5 -0.311 -0.033 1.570
H6 1.622 -1.247 0.498
H7 0.705 -1.224 -1.090
H8 1.562 1.305 0.522
H9 0.661 1.265 -1.076
H10 -1.869 0.759 -0.141

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49251.50521.40881.08632.22332.19332.23392.21371.9185
C21.49251.52012.45882.22141.08231.08232.24822.22663.1605
C31.50521.52012.50932.23122.24742.22621.08291.08312.7491
O41.40882.45882.50932.10833.35982.59723.41882.68380.9640
H51.08632.22142.23122.10832.52143.08632.52993.10372.4468
H62.22331.08232.24743.35982.52141.83402.55303.11614.0771
H72.19331.08232.22622.59723.08631.83403.11952.48983.3854
H82.23392.24821.08293.41882.52992.55303.11951.83463.5374
H92.21372.22661.08312.68383.10373.11612.48981.83462.7446
H101.91853.16052.74910.96402.44684.07713.38543.53742.7446

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.945 C1 C2 H6 118.555
C1 C2 H7 115.915 C1 C3 C2 59.118
C1 C3 H8 118.429 C1 C3 H9 116.633
C1 O4 H10 106.392 C2 C1 C3 60.937
C2 C1 O4 115.851 C2 C1 H5 118.091
C2 C3 H8 118.505 C2 C3 H9 116.591
C3 C1 O4 118.848 C3 C1 H5 117.945
C3 C2 H6 118.480 C3 C2 H7 116.618
O4 C1 H5 114.717 H6 C2 H7 115.831
H8 C3 H9 115.777
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability