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All results from a given calculation for C4H3ClO (Furan, 2-chloro)

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-688.394936
Energy at 298.15K-688.398689
HF Energy-687.523983
Nuclear repulsion energy265.253642
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 MP2=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' 3380 3158 0.01      
2 A' 3363 3143 0.50      
3 A' 3346 3126 1.21      
4 A' 1628 1521 11.87      
5 A' 1540 1439 53.56      
6 A' 1449 1354 10.97      
7 A' 1292 1207 46.04      
8 A' 1253 1171 42.18      
9 A' 1184 1106 4.92      
10 A' 1120 1047 10.31      
11 A' 1062 992 20.29      
12 A' 939 878 27.99      
13 A' 896 837 2.11      
14 A' 506 473 3.19      
15 A' 320 299 0.39      
16 A" 814 761 4.25      
17 A" 778 727 28.77      
18 A" 717 670 37.86      
19 A" 622 581 10.25      
20 A" 570 533 0.00      
21 A" 222 207 1.39      

Unscaled Zero Point Vibrational Energy (zpe) 13500.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 12614.5 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 MP2=FULL/6-31G**
ABC
0.30758 0.07158 0.05807

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.270 0.000
C2 1.310 -0.112 0.000
C3 1.289 -1.538 0.000
C4 -0.023 -1.909 0.000
O5 -0.832 -0.802 0.000
Cl6 -0.739 1.804 0.000
H7 2.162 0.543 0.000
H8 2.136 -2.200 0.000
H9 -0.535 -2.853 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 Cl6 H7 H8 H9
C11.36492.22052.17931.35731.70222.17903.26613.1685
C21.36491.42552.23722.25022.80551.07462.24543.3037
C32.22051.42551.36382.24483.90882.25611.07552.2489
C42.17932.23721.36381.37063.78103.28402.17901.0738
O51.35732.25022.24481.37062.60763.28193.28082.0717
Cl61.70222.80553.90883.78102.60763.16324.92954.6608
H72.17901.07462.25613.28403.28193.16322.74314.3363
H83.26612.24541.07552.17903.28084.92952.74312.7501
H93.16853.30372.24891.07382.07174.66084.33632.7501

picture of Furan, 2-chloro state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 105.441 C1 C2 H7 126.150
C1 O5 C4 106.051 C2 C1 O5 111.508
C2 C1 Cl6 132.020 C2 C3 C4 106.636
C2 C3 H8 127.186 C3 C2 H7 128.409
C3 C4 O5 110.364 C3 C4 H9 134.280
C4 C3 H8 126.178 O5 C1 Cl6 116.472
O5 C4 H9 115.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability