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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-192.526298
Energy at 298.15K-192.533310
HF Energy-191.905164
Nuclear repulsion energy123.861108
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)/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 3572        
2 A 3253 3130        
3 A 3238 3115        
4 A 3164 3044        
5 A 3153 3033        
6 A 3129 3011        
7 A 1550 1491        
8 A 1492 1435        
9 A 1451 1396        
10 A 1335 1284        
11 A 1257 1209        
12 A 1220 1174        
13 A 1210 1165        
14 A 1156 1112        
15 A 1096 1054        
16 A 1086 1045        
17 A 1009 971        
18 A 957 921        
19 A 856 823        
20 A 836 804        
21 A 775 746        
22 A 414 398        
23 A 408 393        
24 A 335 323        

Unscaled Zero Point Vibrational Energy (zpe) 19045.8 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 18324.0 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)/6-31G*
ABC
0.55445 0.22924 0.19775

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.236 -0.014 0.487
C2 0.912 -0.743 -0.138
C3 0.886 0.775 -0.139
O4 -1.464 -0.114 -0.199
H5 -0.313 -0.020 1.578
H6 1.621 -1.258 0.509
H7 0.700 -1.242 -1.081
H8 1.576 1.314 0.510
H9 0.669 1.264 -1.087
H10 -1.914 0.745 -0.102

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49581.50791.41061.09382.23422.20032.24672.22051.9342
C21.49581.51882.45852.22881.08881.08812.25652.23403.1940
C31.50791.51882.51362.24012.25642.23481.08941.08902.8012
O41.41062.45852.51362.11923.36532.59493.43292.69010.9742
H51.09382.22882.24012.11922.53303.09712.54753.11702.4430
H62.23421.08882.25643.36532.53301.83752.57163.13274.1084
H72.20031.08812.23482.59493.09711.83753.13592.50703.4266
H82.24672.25651.08943.43292.54752.57163.13591.83763.5894
H92.22052.23401.08902.69013.11703.13272.50701.83762.8132
H101.93423.19402.80120.97422.44304.10843.42663.58942.8132

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.022 C1 C2 H6 118.793
C1 C2 H7 115.861 C1 C3 C2 59.233
C1 C3 H8 118.885 C1 C3 H9 116.610
C1 O4 H10 106.976 C2 C1 C3 60.744
C2 C1 O4 115.502 C2 C1 H5 117.955
C2 C3 H8 118.889 C2 C3 H9 116.931
C3 C1 O4 118.881 C3 C1 H5 117.988
C3 C2 H6 118.924 C3 C2 H7 117.061
O4 C1 H5 115.015 H6 C2 H7 115.145
H8 C3 H9 115.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability