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

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-688.468866
Energy at 298.15K-688.472582
HF Energy-687.554489
Nuclear repulsion energy262.708291
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 MP4/cc-pVDZ
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' 3306 3197        
2 A' 3290 3181        
3 A' 3268 3160        
4 A' 1591 1539        
5 A' 1516 1465        
6 A' 1399 1353        
7 A' 1231 1190        
8 A' 1205 1165        
9 A' 1146 1109        
10 A' 1074 1038        
11 A' 1013 980        
12 A' 914 884        
13 A' 877 848        
14 A' 490 474        
15 A' 308 298        
16 A" 826 798        
17 A" 777 751        
18 A" 717 694        
19 A" 612 592        
20 A" 587 568        
21 A" 221 214        

Unscaled Zero Point Vibrational Energy (zpe) 13184.4 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 12748.0 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 MP4/cc-pVDZ
ABC
0.30110 0.07033 0.05701

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.269 0.000
C2 1.326 -0.104 0.000
C3 1.308 -1.552 0.000
C4 -0.018 -1.922 0.000
O5 -0.837 -0.810 0.000
Cl6 -0.754 1.816 0.000
H7 2.187 0.565 0.000
H8 2.168 -2.225 0.000
H9 -0.538 -2.880 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 Cl6 H7 H8 H9
C11.37702.24162.19141.36581.72112.20663.30403.1946
C21.37701.44772.26102.27472.83021.09062.28163.3436
C32.24161.44771.37692.26893.94862.29221.09202.2742
C42.19142.26101.37691.38053.81023.32422.20681.0897
O51.36582.27472.26891.38052.62813.32163.32052.0909
Cl61.72112.83023.94863.81022.62813.19524.98624.7013
H72.20661.09062.29223.32423.32163.19522.79004.3926
H83.30402.28161.09202.20683.32054.98622.79002.7842
H93.19463.34362.27421.08972.09094.70134.39262.7842

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 105.010 C1 C2 H7 126.422
C1 O5 C4 105.866 C2 C1 O5 112.064
C2 C1 Cl6 131.682 C2 C3 C4 106.324
C2 C3 H8 127.337 C3 C2 H7 128.568
C3 C4 O5 110.736 C3 C4 H9 134.113
C4 C3 H8 126.339 O5 C1 Cl6 116.254
O5 C4 H9 115.151
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability