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

using model chemistry: MP4=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-688.698987
Energy at 298.15K-688.702668
HF Energy-687.593803
Nuclear repulsion energy264.180933
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=FULL/6-311G**
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' 3303 3176        
2 A' 3284 3158        
3 A' 3263 3138        
4 A' 1586 1525        
5 A' 1507 1449        
6 A' 1397 1344        
7 A' 1237 1190        
8 A' 1211 1165        
9 A' 1152 1108        
10 A' 1081 1039        
11 A' 1022 983        
12 A' 921 886        
13 A' 883 849        
14 A' 494 475        
15 A' 310 298        
16 A" 798 768        
17 A" 756 727        
18 A" 711 683        
19 A" 608 584        
20 A" 559 537        
21 A" 215 207        

Unscaled Zero Point Vibrational Energy (zpe) 13148.8 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 12642.6 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 MP4=FULL/6-311G**
ABC
0.30487 0.07106 0.05763

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.268 0.000
C2 1.315 -0.111 0.000
C3 1.290 -1.552 0.000
C4 -0.029 -1.914 0.000
O5 -0.838 -0.802 0.000
Cl6 -0.737 1.812 0.000
H7 2.172 0.548 0.000
H8 2.141 -2.220 0.000
H9 -0.549 -2.860 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 Cl6 H7 H8 H9
C11.36862.23072.18191.35931.71072.18993.28293.1757
C21.36861.44072.24832.26102.81211.08102.26533.3214
C32.23071.44071.36802.25623.92722.27701.08222.2576
C42.18192.24831.36801.37453.79243.30192.19161.0800
O51.35932.26102.25621.37452.61643.29873.29932.0775
Cl61.71072.81213.92723.79242.61643.17144.95414.6757
H72.18991.08102.27703.30193.29873.17142.76844.3610
H83.28292.26531.08222.19163.29934.95412.76842.7657
H93.17573.32142.25761.08002.07754.67574.36102.7657

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 105.105 C1 C2 H7 126.355
C1 O5 C4 105.899 C2 C1 O5 111.965
C2 C1 Cl6 131.586 C2 C3 C4 106.325
C2 C3 H8 127.189 C3 C2 H7 128.540
C3 C4 O5 110.706 C3 C4 H9 134.170
C4 C3 H8 126.485 O5 C1 Cl6 116.450
O5 C4 H9 115.124
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability