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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP3=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-192.699542
Energy at 298.15K-192.706602
HF Energy-191.933831
Nuclear repulsion energy124.989348
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=FULL/6-31G(2df,p)
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 3938 3938 31.79      
2 A 3333 3333 6.41      
3 A 3319 3319 1.67      
4 A 3235 3235 3.22      
5 A 3225 3225 7.93      
6 A 3207 3207 26.16      
7 A 1555 1555 16.81      
8 A 1487 1487 1.71      
9 A 1460 1460 5.53      
10 A 1347 1347 97.99      
11 A 1282 1282 36.20      
12 A 1230 1230 3.98      
13 A 1227 1227 0.37      
14 A 1163 1163 0.78      
15 A 1097 1097 1.62      
16 A 1083 1083 19.29      
17 A 1028 1028 7.14      
18 A 974 974 22.58      
19 A 865 865 9.63      
20 A 846 846 5.08      
21 A 780 780 2.45      
22 A 416 416 23.69      
23 A 410 410 3.95      
24 A 335 335 102.28      

Unscaled Zero Point Vibrational Energy (zpe) 19420.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19420.9 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=FULL/6-31G(2df,p)
ABC
0.56326 0.23352 0.20116

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.238 -0.017 0.480
C2 0.907 -0.738 -0.137
C3 0.877 0.773 -0.135
O4 -1.450 -0.113 -0.196
H5 -0.311 -0.024 1.561
H6 1.608 -1.242 0.510
H7 0.703 -1.228 -1.076
H8 1.555 1.303 0.515
H9 0.661 1.254 -1.077
H10 -1.893 0.729 -0.109

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.48821.49841.39061.08332.21602.18512.22682.20191.9081
C21.48821.51152.43932.20861.07831.07832.23872.21623.1616
C31.49841.51152.48982.21892.23842.21751.07891.07892.7699
O41.39062.43932.48982.09593.33482.57873.39662.66450.9555
H51.08332.20862.21892.09592.50373.07082.51743.08842.4209
H62.21601.07832.23843.33482.50371.82602.54563.10504.0648
H72.18511.07832.21752.57873.07081.82603.10842.48163.3914
H82.22682.23871.07893.39662.51742.54563.10841.82613.5504
H92.20192.21621.07892.66453.08843.10502.48161.82612.7815
H101.90813.16162.76990.95552.42094.06483.39143.55042.7815

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.931 C1 C2 H6 118.527
C1 C2 H7 115.800 C1 C3 C2 59.263
C1 C3 H8 118.626 C1 C3 H9 116.426
C1 O4 H10 107.388 C2 C1 C3 60.806
C2 C1 O4 115.798 C2 C1 H5 117.509
C2 C3 H8 118.637 C2 C3 H9 116.643
C3 C1 O4 118.991 C3 C1 H5 117.606
C3 C2 H6 118.649 C3 C2 H7 116.802
O4 C1 H5 115.255 H6 C2 H7 115.703
H8 C3 H9 115.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability