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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-192.232418
Energy at 298.15K-192.239350
HF Energy-191.851504
Nuclear repulsion energy121.020322
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 MP2/SDD
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 3640 3513 10.05      
2 A 3277 3163 20.07      
3 A 3258 3145 4.51      
4 A 3177 3067 28.75      
5 A 3159 3049 9.53      
6 A 3147 3038 15.95      
7 A 1521 1468 8.08      
8 A 1495 1443 4.53      
9 A 1413 1364 6.79      
10 A 1293 1248 41.46      
11 A 1224 1182 0.61      
12 A 1208 1166 52.30      
13 A 1175 1134 25.54      
14 A 1166 1126 6.73      
15 A 1138 1098 7.58      
16 A 1125 1086 22.72      
17 A 947 915 4.99      
18 A 932 900 35.21      
19 A 857 827 19.78      
20 A 830 801 5.29      
21 A 750 724 12.21      
22 A 398 384 9.62      
23 A 395 382 16.34      
24 A 310 300 173.40      

Unscaled Zero Point Vibrational Energy (zpe) 18916.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 18260.3 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 MP2/SDD
ABC
0.52953 0.21749 0.18762

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.229 -0.011 0.507
C2 0.924 -0.770 -0.146
C3 0.921 0.794 -0.142
O4 -1.508 -0.108 -0.198
H5 -0.317 -0.015 1.599
H6 1.635 -1.293 0.499
H7 0.698 -1.259 -1.097
H8 1.623 1.317 0.513
H9 0.709 1.286 -1.096
H10 -1.984 0.753 -0.153

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.52711.54601.46391.09492.26182.23352.27832.26512.0251
C21.52711.56412.52082.27061.09251.09272.29732.27493.2829
C31.54601.56412.59102.28402.29662.27501.09351.09382.9047
O41.46392.52082.59102.15733.42992.64503.51222.76810.9854
H51.09492.27062.28402.15732.57963.13742.59143.16312.5369
H62.26181.09252.29663.42992.57961.85032.60953.16974.2079
H72.23351.09272.27502.64503.13741.85033.17512.54473.4830
H82.27832.29731.09353.51222.59142.60953.17511.85063.7106
H92.26512.27491.09382.76813.16313.16972.54471.85062.9024
H102.02513.28292.90470.98542.53694.20793.48303.71062.9024

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.003 C1 C2 H6 118.459
C1 C2 H7 115.992 C1 C3 C2 58.811
C1 C3 H8 118.333 C1 C3 H9 117.167
C1 O4 H10 110.009 C2 C1 C3 61.186
C2 C1 O4 114.859 C2 C1 H5 119.064
C2 C3 H8 118.564 C2 C3 H9 116.605
C3 C1 O4 118.789 C3 C1 H5 118.733
C3 C2 H6 118.574 C3 C2 H7 116.686
O4 C1 H5 114.160 H6 C2 H7 115.722
H8 C3 H9 115.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability