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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP3=FULL/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=FULL/6-31G**
 hartrees
Energy at 0K-192.573070
Energy at 298.15K-192.580160
HF Energy-191.921885
Nuclear repulsion energy124.659913
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**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3940 3940 20.72      
2 A 3351 3351 13.10      
3 A 3337 3337 3.12      
4 A 3255 3255 5.18      
5 A 3244 3244 12.40      
6 A 3225 3225 34.44      
7 A 1587 1587 13.36      
8 A 1523 1523 0.88      
9 A 1481 1481 11.02      
10 A 1348 1348 89.34      
11 A 1285 1285 42.94      
12 A 1245 1245 0.53      
13 A 1237 1237 4.71      
14 A 1184 1184 0.93      
15 A 1126 1126 5.56      
16 A 1117 1117 12.81      
17 A 1035 1035 9.43      
18 A 980 980 25.50      
19 A 873 873 9.59      
20 A 854 854 6.15      
21 A 791 791 2.77      
22 A 423 423 23.95      
23 A 416 416 8.11      
24 A 337 337 114.10      

Unscaled Zero Point Vibrational Energy (zpe) 19596.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19596.7 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=FULL/6-31G**
ABC
0.56217 0.23169 0.19984

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.236 -0.016 0.483
C2 0.909 -0.738 -0.137
C3 0.881 0.772 -0.137
O4 -1.457 -0.113 -0.197
H5 -0.308 -0.022 1.564
H6 1.612 -1.245 0.505
H7 0.704 -1.232 -1.073
H8 1.562 1.304 0.509
H9 0.666 1.257 -1.076
H10 -1.905 0.732 -0.104

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.48951.50071.40121.08312.21892.18712.23052.20561.9206
C21.48951.51102.44832.21131.07821.07782.23962.21833.1750
C31.50071.51102.50002.22192.23942.21911.07871.07852.7855
O41.40122.44832.50002.10463.34532.58613.40842.67470.9601
H51.08312.21132.22192.10462.51023.07282.52393.09122.4289
H62.21891.07822.23943.34532.51021.82112.54963.10674.0794
H72.18711.07782.21912.58613.07281.82113.10972.48853.4054
H82.23052.23961.07873.40842.52392.54963.10971.82103.5662
H92.20562.21831.07852.67473.09123.10672.48851.82102.7979
H101.92063.17502.78550.96012.42894.07943.40543.56622.7979

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.012 C1 C2 H6 118.700
C1 C2 H7 115.916 C1 C3 C2 59.281
C1 C3 H8 118.795 C1 C3 H9 116.607
C1 O4 H10 107.379 C2 C1 C3 60.707
C2 C1 O4 115.735 C2 C1 H5 117.667
C2 C3 H8 118.773 C2 C3 H9 116.895
C3 C1 O4 118.932 C3 C1 H5 117.710
C3 C2 H6 118.793 C3 C2 H7 117.016
O4 C1 H5 115.208 H6 C2 H7 115.282
H8 C3 H9 115.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability