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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP3/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 MP3/TZVP
 hartrees
Energy at 0K-192.647778
Energy at 298.15K-192.654903
HF Energy-191.979229
Nuclear repulsion energy124.629271
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/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 3924 3670 27.63      
2 A 3305 3091 12.87      
3 A 3290 3077 2.60      
4 A 3210 3002 7.19      
5 A 3200 2993 18.00      
6 A 3197 2990 19.02      
7 A 1552 1451 13.92      
8 A 1496 1399 1.56      
9 A 1456 1362 8.39      
10 A 1345 1258 70.60      
11 A 1271 1189 49.03      
12 A 1233 1153 0.59      
13 A 1229 1150 3.88      
14 A 1176 1100 0.69      
15 A 1120 1047 2.04      
16 A 1106 1034 16.75      
17 A 1020 954 12.42      
18 A 967 905 27.12      
19 A 868 812 9.54      
20 A 844 790 8.57      
21 A 784 733 4.77      
22 A 430 403 27.93      
23 A 424 396 3.83      
24 A 355 332 108.33      

Unscaled Zero Point Vibrational Energy (zpe) 19400.9 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 18143.7 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/TZVP
ABC
0.56005 0.23200 0.19991

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.235 -0.023 0.484
C2 0.911 -0.738 -0.143
C3 0.876 0.777 -0.132
O4 -1.459 -0.114 -0.192
H5 -0.312 -0.036 1.564
H6 1.619 -1.240 0.498
H7 0.707 -1.221 -1.087
H8 1.555 1.303 0.522
H9 0.658 1.263 -1.072
H10 -1.870 0.750 -0.138

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.48891.50091.40151.08322.21742.18842.22782.20761.9136
C21.48891.51562.45112.21481.07941.07952.24122.22103.1545
C31.50091.51562.49912.22482.24032.22091.08001.08022.7461
O41.40152.45112.49912.09943.34952.59163.40592.67400.9583
H51.08322.21482.22482.09942.51313.07772.52293.09512.4386
H62.21741.07942.24033.34952.51311.82912.54373.10764.0673
H72.18841.07952.22092.59163.07771.82913.11092.48513.3804
H82.22782.24121.08003.40592.52292.54373.11091.82953.5322
H92.20762.22101.08022.67403.09513.10762.48511.82952.7436
H101.91363.15452.74610.95832.43864.06733.38043.53222.7436

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.933 C1 C2 H6 118.524
C1 C2 H7 115.955 C1 C3 C2 59.150
C1 C3 H8 118.443 C1 C3 H9 116.638
C1 O4 H10 106.864 C2 C1 C3 60.917
C2 C1 O4 115.955 C2 C1 H5 118.012
C2 C3 H8 118.449 C2 C3 H9 116.651
C3 C1 O4 118.824 C3 C1 H5 117.944
C3 C2 H6 118.409 C3 C2 H7 116.692
O4 C1 H5 114.726 H6 C2 H7 115.829
H8 C3 H9 115.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability