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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-688.377100
Energy at 298.15K-688.380760
HF Energy-687.530229
Nuclear repulsion energy264.746209
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 MP2/6-31+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' 3372 3172 0.13      
2 A' 3352 3153 0.78      
3 A' 3335 3137 1.25      
4 A' 1610 1514 11.21      
5 A' 1525 1434 63.44      
6 A' 1434 1349 10.01      
7 A' 1278 1202 40.43      
8 A' 1241 1168 54.35      
9 A' 1170 1101 5.13      
10 A' 1109 1043 9.89      
11 A' 1053 990 24.83      
12 A' 933 878 25.79      
13 A' 892 839 2.80      
14 A' 505 475 3.53      
15 A' 320 301 0.72      
16 A" 790 743 11.85      
17 A" 748 704 34.32      
18 A" 699 657 55.64      
19 A" 595 560 9.71      
20 A" 536 504 0.52      
21 A" 206 194 2.09      

Unscaled Zero Point Vibrational Energy (zpe) 13351.5 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 12558.4 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 MP2/6-31+G**
ABC
0.30620 0.07136 0.05787

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.274 0.000
C2 1.314 -0.109 0.000
C3 1.295 -1.538 0.000
C4 -0.020 -1.914 0.000
O5 -0.831 -0.804 0.000
Cl6 -0.745 1.804 0.000
H7 2.166 0.550 0.000
H8 2.145 -2.201 0.000
H9 -0.533 -2.859 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 Cl6 H7 H8 H9
C11.36862.22692.18791.36061.70192.18303.27433.1777
C21.36861.42912.24452.25482.81041.07642.25063.3127
C32.22691.42911.36782.24953.91532.26141.07732.2555
C42.18792.24451.36781.37523.78803.29312.18311.0752
O51.36062.25482.24951.37522.60893.28793.28722.0769
Cl61.70192.81043.91533.78802.60893.16944.93824.6676
H72.18301.07642.26143.29313.28793.16942.75024.3473
H83.27432.25061.07732.18313.28724.93822.75022.7570
H93.17773.31272.25551.07522.07694.66764.34732.7570

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 105.482 C1 C2 H7 126.059
C1 O5 C4 106.202 C2 C1 O5 111.413
C2 C1 Cl6 132.198 C2 C3 C4 106.719
C2 C3 H8 127.225 C3 C2 H7 128.458
C3 C4 O5 110.184 C3 C4 H9 134.468
C4 C3 H8 126.056 O5 C1 Cl6 116.389
O5 C4 H9 115.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability