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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-192.543488
Energy at 298.15K-192.550503
HF Energy-191.905302
Nuclear repulsion energy123.964103
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 QCISD(T)=FULL/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 3713 3713        
2 A 3253 3253        
3 A 3238 3238        
4 A 3164 3164        
5 A 3153 3153        
6 A 3128 3128        
7 A 1550 1550        
8 A 1492 1492        
9 A 1452 1452        
10 A 1334 1334        
11 A 1258 1258        
12 A 1220 1220        
13 A 1211 1211        
14 A 1157 1157        
15 A 1097 1097        
16 A 1086 1086        
17 A 1010 1010        
18 A 958 958        
19 A 857 857        
20 A 837 837        
21 A 776 776        
22 A 415 415        
23 A 409 409        
24 A 336 336        

Unscaled Zero Point Vibrational Energy (zpe) 19050.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19050.8 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 QCISD(T)=FULL/6-31G*
ABC
0.55526 0.22971 0.19816

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.235 -0.014 0.487
C2 0.911 -0.742 -0.137
C3 0.885 0.775 -0.139
O4 -1.462 -0.114 -0.199
H5 -0.313 -0.020 1.578
H6 1.620 -1.257 0.509
H7 0.699 -1.242 -1.080
H8 1.575 1.313 0.509
H9 0.667 1.263 -1.087
H10 -1.915 0.743 -0.100

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49421.50631.40921.09362.23252.19882.24532.21861.9335
C21.49421.51742.45552.22691.08851.08792.25542.23223.1924
C31.50631.51742.51072.23872.25492.23351.08921.08872.8005
O41.40922.45552.51072.11833.36242.59203.43012.68670.9741
H51.09362.22692.23872.11832.53063.09512.54633.11552.4419
H62.23251.08852.25493.36242.53061.83712.57033.13084.1063
H72.19881.08792.23352.59203.09511.83713.13462.50513.4252
H82.24532.25541.08923.43012.54632.57033.13461.83723.5884
H92.21862.23221.08872.68673.11553.13082.50511.83722.8129
H101.93353.19242.80050.97412.44194.10633.42523.58842.8129

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.015 C1 C2 H6 118.791
C1 C2 H7 115.869 C1 C3 C2 59.228
C1 C3 H8 118.908 C1 C3 H9 116.592
C1 O4 H10 107.023 C2 C1 C3 60.757
C2 C1 O4 115.472 C2 C1 H5 117.923
C2 C3 H8 118.914 C2 C3 H9 116.900
C3 C1 O4 118.856 C3 C1 H5 118.003
C3 C2 H6 118.915 C3 C2 H7 117.069
O4 C1 H5 115.052 H6 C2 H7 115.144
H8 C3 H9 115.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability