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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-192.588299
Energy at 298.15K-192.595274
HF Energy-191.923889
Nuclear repulsion energy123.436523
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 CCSD(T)/cc-pVDZ
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 3809 3728        
2 A 3256 3187        
3 A 3240 3171        
4 A 3156 3089        
5 A 3143 3077        
6 A 3121 3054        
7 A 1513 1481        
8 A 1438 1407        
9 A 1418 1388        
10 A 1322 1294        
11 A 1237 1211        
12 A 1189 1164        
13 A 1186 1161        
14 A 1122 1099        
15 A 1060 1037        
16 A 1046 1024        
17 A 992 971        
18 A 938 918        
19 A 832 815        
20 A 813 796        
21 A 753 737        
22 A 405 396        
23 A 401 392        
24 A 336 329        

Unscaled Zero Point Vibrational Energy (zpe) 18861.6 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 18461.8 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 CCSD(T)/cc-pVDZ
ABC
0.54780 0.22840 0.19675

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.243 -0.014 0.488
C2 0.913 -0.750 -0.136
C3 0.889 0.781 -0.140
O4 -1.465 -0.113 -0.201
H5 -0.314 -0.012 1.587
H6 1.627 -1.263 0.518
H7 0.697 -1.248 -1.089
H8 1.585 1.317 0.516
H9 0.670 1.266 -1.099
H10 -1.900 0.746 -0.098

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.50611.51861.40591.10192.24962.21182.26162.23351.9143
C21.50611.53102.46292.24071.09621.09612.26972.24753.1864
C31.51861.53102.51872.24922.27082.24781.09691.09682.7893
O41.40592.46292.51872.12853.37672.59853.44442.69600.9684
H51.10192.24072.24922.12852.54503.11602.55393.13332.4347
H62.24961.09622.27083.37672.54501.85662.58103.15114.1058
H72.21181.09612.24782.59853.11601.85663.15352.51443.4210
H82.26162.26971.09693.44442.55392.58103.15351.85693.5845
H92.23352.24751.09682.69603.13333.15112.51441.85692.8067
H101.91433.18642.78930.96842.43474.10583.42103.58452.8067

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.995 C1 C2 H6 118.802
C1 C2 H7 115.512 C1 C3 C2 59.189
C1 C3 H8 118.812 C1 C3 H9 116.367
C1 O4 H10 105.988 C2 C1 C3 60.817
C2 C1 O4 115.465 C2 C1 H5 117.614
C2 C3 H8 118.532 C2 C3 H9 116.607
C3 C1 O4 118.858 C3 C1 H5 117.374
C3 C2 H6 118.678 C3 C2 H7 116.679
O4 C1 H5 115.619 H6 C2 H7 115.744
H8 C3 H9 115.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability