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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: CCSD(T)/6-31+G**

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)/6-31+G**
 hartrees
Energy at 0K-192.595314
Energy at 298.15K-192.602331
HF Energy-191.927146
Nuclear repulsion energy123.922022
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)/6-31+G**
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 3850 3694        
2 A 3295 3162        
3 A 3279 3147        
4 A 3199 3070        
5 A 3188 3059        
6 A 3180 3051        
7 A 1548 1486        
8 A 1494 1434        
9 A 1434 1377        
10 A 1307 1254        
11 A 1249 1198        
12 A 1221 1171        
13 A 1203 1155        
14 A 1158 1111        
15 A 1101 1056        
16 A 1089 1045        
17 A 1002 962        
18 A 954 915        
19 A 855 821        
20 A 831 797        
21 A 769 738        
22 A 414 397        
23 A 409 393        
24 A 328 315        

Unscaled Zero Point Vibrational Energy (zpe) 19178.4 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 18403.6 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)/6-31+G**
ABC
0.55494 0.22903 0.19750

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.233 -0.015 0.488
C2 0.911 -0.745 -0.140
C3 0.888 0.777 -0.137
O4 -1.467 -0.112 -0.196
H5 -0.313 -0.024 1.572
H6 1.617 -1.255 0.504
H7 0.701 -1.236 -1.082
H8 1.573 1.307 0.513
H9 0.674 1.264 -1.081
H10 -1.915 0.740 -0.120

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49501.50781.41401.08692.22672.19702.23832.21811.9417
C21.49501.52192.46102.22421.08301.08272.25302.23103.1929
C31.50781.52192.51702.23652.25192.23141.08361.08342.8033
O41.41402.46102.51702.11333.36212.59753.42862.69400.9662
H51.08692.22422.23652.11332.52543.08842.53893.10952.4521
H62.22671.08302.25193.36212.52541.83112.56263.12194.1043
H72.19701.08272.23142.59753.08841.83113.12622.50023.4174
H82.23832.25301.08363.42862.53892.56263.12621.83103.5902
H92.21812.23101.08342.69403.10953.12192.50021.83102.8114
H101.94173.19292.80330.96622.45214.10433.41743.59022.8114

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.963 C1 C2 H6 118.607
C1 C2 H7 116.001 C1 C3 C2 59.133
C1 C3 H8 118.559 C1 C3 H9 116.795
C1 O4 H10 107.846 C2 C1 C3 60.905
C2 C1 O4 115.532 C2 C1 H5 118.097
C2 C3 H8 118.733 C2 C3 H9 116.806
C3 C1 O4 118.926 C3 C1 H5 118.165
C3 C2 H6 118.684 C3 C2 H7 116.885
O4 C1 H5 114.714 H6 C2 H7 115.453
H8 C3 H9 115.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability