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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-192.605014
Energy at 298.15K-192.612106
HF Energy-191.962076
Nuclear repulsion energy124.414499
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 MP2/6-311G**
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 3889 3696 32.70      
2 A 3296 3132 9.47      
3 A 3281 3118 2.25      
4 A 3191 3032 4.50      
5 A 3181 3022 9.45      
6 A 3169 3011 29.64      
7 A 1533 1457 15.77      
8 A 1473 1400 2.69      
9 A 1439 1368 5.54      
10 A 1330 1264 72.09      
11 A 1260 1197 45.13      
12 A 1216 1155 1.34      
13 A 1214 1154 9.52      
14 A 1148 1091 0.68      
15 A 1083 1029 4.34      
16 A 1068 1015 22.08      
17 A 1015 964 11.67      
18 A 955 908 26.34      
19 A 857 815 9.10      
20 A 839 798 6.46      
21 A 777 738 3.44      
22 A 425 403 42.67      
23 A 416 395 3.36      
24 A 364 346 88.07      

Unscaled Zero Point Vibrational Energy (zpe) 19210.1 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 18253.4 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 MP2/6-311G**
ABC
0.55624 0.23186 0.19976

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.237 -0.019 0.488
C2 0.907 -0.743 -0.142
C3 0.879 0.777 -0.136
O4 -1.458 -0.113 -0.194
H5 -0.306 -0.027 1.574
H6 1.619 -1.250 0.498
H7 0.688 -1.226 -1.086
H8 1.569 1.303 0.514
H9 0.656 1.259 -1.080
H10 -1.863 0.755 -0.130

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49361.50611.40101.08862.22792.18882.23862.21121.9038
C21.49361.52002.44792.22041.08341.08332.24812.22533.1497
C31.50611.52002.50132.23022.24892.22541.08401.08402.7427
O41.40102.44792.50132.11183.35262.57643.41592.67110.9604
H51.08862.22042.23022.11182.52253.08292.53153.10232.4372
H62.22791.08342.24893.35262.52251.83802.55353.11694.0675
H72.18881.08332.22542.57643.08291.83803.12012.48543.3686
H82.23862.24811.08403.41592.53152.55353.12011.83823.5353
H92.21122.22531.08402.67113.10233.11692.48541.83822.7393
H101.90383.14972.74270.96042.43724.06753.36863.53532.7393

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.962 C1 C2 H6 118.798
C1 C2 H7 115.367 C1 C3 C2 59.149
C1 C3 H8 118.695 C1 C3 H9 116.288
C1 O4 H10 105.946 C2 C1 C3 60.890
C2 C1 O4 115.452 C2 C1 H5 117.756
C2 C3 H8 118.423 C2 C3 H9 116.421
C3 C1 O4 118.679 C3 C1 H5 117.629
C3 C2 H6 118.533 C3 C2 H7 116.481
O4 C1 H5 115.469 H6 C2 H7 116.056
H8 C3 H9 115.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability