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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-192.500599
Energy at 298.15K-192.507666
HF Energy-191.906104
Nuclear repulsion energy124.270100
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 MP3/6-31G*
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 3801 3568 21.61      
2 A 3304 3101 11.39      
3 A 3289 3087 3.11      
4 A 3214 3017 4.98      
5 A 3204 3007 11.00      
6 A 3186 2991 32.68      
7 A 1575 1478 13.84      
8 A 1511 1419 2.07      
9 A 1474 1384 6.53      
10 A 1354 1270 98.94      
11 A 1282 1204 37.29      
12 A 1238 1162 0.78      
13 A 1232 1156 6.06      
14 A 1174 1102 0.91      
15 A 1116 1047 8.47      
16 A 1108 1040 14.46      
17 A 1029 966 8.64      
18 A 977 917 25.41      
19 A 872 818 9.40      
20 A 853 800 6.45      
21 A 790 741 3.32      
22 A 423 397 22.47      
23 A 415 390 11.17      
24 A 338 317 118.64      

Unscaled Zero Point Vibrational Energy (zpe) 19378.6 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 18188.7 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 MP3/6-31G*
ABC
0.55837 0.23063 0.19893

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.235 -0.016 0.485
C2 0.911 -0.740 -0.138
C3 0.882 0.774 -0.137
O4 -1.459 -0.114 -0.198
H5 -0.314 -0.024 1.571
H6 1.618 -1.251 0.507
H7 0.702 -1.237 -1.079
H8 1.568 1.311 0.511
H9 0.666 1.262 -1.082
H10 -1.911 0.739 -0.104

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49181.50311.40501.08962.22732.19432.23922.21361.9297
C21.49181.51402.45252.22131.08501.08452.24902.22703.1858
C31.50311.51402.50502.23262.24882.22801.08561.08522.7934
O41.40502.45252.50502.11003.35582.59083.42022.68170.9691
H51.08962.22132.23262.11002.52413.08682.53893.10672.4373
H62.22731.08502.24883.35582.52411.83092.56273.12224.0970
H72.19431.08452.22802.59083.08681.83093.12562.50003.4181
H82.23922.24901.08563.42022.53892.56273.12561.83093.5788
H92.21362.22701.08522.68173.10673.12222.50001.83092.8051
H101.92973.18582.79340.96912.43734.09703.41813.57882.8051

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.006 C1 C2 H6 118.774
C1 C2 H7 115.905 C1 C3 C2 59.265
C1 C3 H8 118.876 C1 C3 H9 116.640
C1 O4 H10 107.316 C2 C1 C3 60.729
C2 C1 O4 115.658 C2 C1 H5 117.909
C2 C3 H8 118.881 C2 C3 H9 116.954
C3 C1 O4 118.901 C3 C1 H5 118.000
C3 C2 H6 118.905 C3 C2 H7 117.103
O4 C1 H5 114.938 H6 C2 H7 115.122
H8 C3 H9 115.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability