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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-192.733946
Energy at 298.15K-192.740949
HF Energy-191.984483
Nuclear repulsion energy124.693250
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/cc-pVTZ
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 3844 3650 36.91      
2 A 3299 3132 5.55      
3 A 3284 3119 1.59      
4 A 3196 3034 4.01      
5 A 3186 3026 8.51      
6 A 3177 3017 23.05      
7 A 1520 1443 15.92      
8 A 1465 1391 2.34      
9 A 1429 1356 8.15      
10 A 1308 1242 60.04      
11 A 1249 1186 60.09      
12 A 1203 1143 0.77      
13 A 1201 1141 8.59      
14 A 1138 1081 1.03      
15 A 1065 1012 1.86      
16 A 1044 991 25.30      
17 A 1005 954 10.59      
18 A 947 900 24.55      
19 A 847 805 9.77      
20 A 829 787 6.52      
21 A 763 724 3.30      
22 A 412 391 21.08      
23 A 407 387 3.57      
24 A 322 305 102.73      

Unscaled Zero Point Vibrational Energy (zpe) 19070.3 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 18107.3 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/cc-pVTZ
ABC
0.56077 0.23235 0.20028

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.234 -0.014 0.484
C2 0.906 -0.742 -0.138
C3 0.881 0.773 -0.138
O4 -1.455 -0.112 -0.195
H5 -0.303 -0.021 1.565
H6 1.609 -1.246 0.505
H7 0.691 -1.226 -1.077
H8 1.565 1.300 0.509
H9 0.661 1.250 -1.080
H10 -1.896 0.739 -0.111

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.48841.50011.40051.08292.21672.18252.22822.20171.9188
C21.48841.51532.44362.20911.07821.07842.24112.21653.1684
C31.50011.51532.49872.22032.24092.21771.07891.07892.7769
O41.40052.44362.49872.10583.34092.57383.40752.66760.9620
H51.08292.20912.22032.10582.50563.06962.51913.08882.4337
H62.21671.07822.24093.34092.50561.82932.54653.10504.0742
H72.18251.07842.21772.57383.06961.82933.10872.47623.3891
H82.22822.24111.07893.40752.51912.54653.10871.82963.5604
H92.20172.21651.07892.66763.08883.10502.47621.82962.7818
H101.91883.16842.77690.96202.43374.07423.38913.56042.7818

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.917 C1 C2 H6 118.589
C1 C2 H7 115.560 C1 C3 C2 59.150
C1 C3 H8 118.618 C1 C3 H9 116.272
C1 O4 H10 107.157 C2 C1 C3 60.933
C2 C1 O4 115.493 C2 C1 H5 117.569
C2 C3 H8 118.543 C2 C3 H9 116.378
C3 C1 O4 118.915 C3 C1 H5 117.628
C3 C2 H6 118.572 C3 C2 H7 116.517
O4 C1 H5 115.381 H6 C2 H7 116.036
H8 C3 H9 115.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability