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All results from a given calculation for CH2ClCH2OH (2-Chloroethanol)

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-610.320801
Energy at 298.15K-610.326628
HF Energy-609.938225
Nuclear repulsion energy154.187873
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/3-21G
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' 3485 3378 0.12      
2 A' 3137 3040 6.25      
3 A' 3020 2927 22.01      
4 A' 1608 1559 1.22      
5 A' 1550 1503 5.74      
6 A' 1486 1440 1.94      
7 A' 1312 1272 1.13      
8 A' 1251 1213 61.22      
9 A' 1013 982 4.67      
10 A' 995 964 48.30      
11 A' 688 667 74.30      
12 A' 358 347 2.04      
13 A' 237 230 13.72      
14 A" 3209 3111 4.05      
15 A" 3056 2962 40.45      
16 A" 1347 1306 0.42      
17 A" 1211 1174 1.01      
18 A" 1044 1012 1.80      
19 A" 829 804 0.11      
20 A" 249 242 153.86      
21 A" 121 117 15.79      

Unscaled Zero Point Vibrational Energy (zpe) 15603.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 15122.7 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/3-21G
ABC
0.93012 0.07655 0.07272

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.036 -0.493 0.000
C2 0.000 0.636 0.000
Cl3 -1.751 -0.147 0.000
O4 2.320 0.230 0.000
H5 0.902 -1.119 0.895
H6 0.902 -1.119 -0.895
H7 0.064 1.244 0.902
H8 0.064 1.244 -0.902
H9 3.050 -0.444 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7 H8 H9
C11.53162.80791.47361.10031.10032.18472.18472.0150
C21.53161.91772.35542.16612.16611.09001.09003.2357
Cl32.80791.91774.08832.96342.96342.45822.45824.8101
O41.47362.35544.08832.15182.15182.63272.63270.9935
H51.10032.16612.96342.15181.78962.50673.08432.4229
H61.10032.16612.96342.15181.78963.08432.50672.4229
H72.18471.09002.45822.63272.50673.08431.80453.5466
H82.18471.09002.45822.63273.08432.50671.80453.5466
H92.01503.23574.81010.99352.42292.42293.54663.5466

picture of 2-Chloroethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl3 108.467 C1 C2 H7 111.784
C1 C2 H8 111.784 C1 O4 H9 107.936
C2 C1 O4 103.198 C2 C1 H5 109.692
C2 C1 H6 109.692 Cl3 C2 H7 106.353
Cl3 C2 H8 106.353 O4 C1 H5 112.642
O4 C1 H6 112.642 H5 C1 H6 108.827
H7 C2 H8 111.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability