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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-192.586459
Energy at 298.15K-192.593537
HF Energy-191.928060
Nuclear repulsion energy124.480897
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/6-31+G**
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 3939 3670 32.35      
2 A 3343 3115 11.65      
3 A 3328 3101 2.81      
4 A 3248 3026 6.52      
5 A 3237 3015 14.21      
6 A 3232 3010 22.94      
7 A 1575 1468 14.55      
8 A 1515 1411 1.28      
9 A 1462 1362 16.32      
10 A 1328 1237 66.35      
11 A 1276 1189 55.58      
12 A 1238 1154 0.48      
13 A 1227 1143 5.17      
14 A 1177 1096 1.35      
15 A 1122 1045 2.98      
16 A 1110 1034 18.78      
17 A 1027 956 11.65      
18 A 975 908 28.28      
19 A 872 812 10.87      
20 A 849 791 9.50      
21 A 786 732 4.73      
22 A 423 394 17.85      
23 A 417 389 8.29      
24 A 331 308 128.54      

Unscaled Zero Point Vibrational Energy (zpe) 19519.0 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 18183.9 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/6-31+G**
ABC
0.56013 0.23106 0.19924

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.233 -0.016 0.485
C2 0.909 -0.741 -0.139
C3 0.882 0.774 -0.136
O4 -1.459 -0.112 -0.196
H5 -0.312 -0.026 1.564
H6 1.612 -1.247 0.503
H7 0.702 -1.231 -1.077
H8 1.564 1.303 0.513
H9 0.670 1.260 -1.076
H10 -1.913 0.731 -0.116

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.48951.50151.40561.08242.21822.18882.22932.20891.9346
C21.48951.51522.45092.21431.07861.07852.24302.22203.1830
C31.50151.51522.50422.22662.24222.22251.07921.07912.7960
O41.40562.45092.50422.10283.34822.58883.41202.68100.9607
H51.08242.21432.22662.10282.51383.07552.52803.09642.4417
H62.21821.07862.24223.34822.51381.82362.55083.10924.0897
H72.18881.07852.22252.58883.07551.82363.11312.49113.4080
H82.22932.24301.07923.41202.52802.55083.11311.82343.5794
H92.20892.22201.07912.68103.09643.10922.49111.82342.8056
H101.93463.18302.79600.96072.44174.08973.40803.57942.8056

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.954 C1 C2 H6 118.604
C1 C2 H7 116.017 C1 C3 C2 59.173
C1 C3 H8 118.586 C1 C3 H9 116.784
C1 O4 H10 108.216 C2 C1 C3 60.874
C2 C1 O4 115.649 C2 C1 H5 117.985
C2 C3 H8 118.694 C2 C3 H9 116.849
C3 C1 O4 118.918 C3 C1 H5 118.119
C3 C2 H6 118.668 C3 C2 H7 116.934
O4 C1 H5 114.758 H6 C2 H7 115.428
H8 C3 H9 115.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability