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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-688.479325
Energy at 298.15K-688.483053
HF Energy-687.594652
Nuclear repulsion energy265.206835
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 MP2/6-311G**
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' 3326 3160 0.02      
2 A' 3310 3145 0.79      
3 A' 3291 3127 1.15      
4 A' 1590 1511 14.67      
5 A' 1507 1432 52.05      
6 A' 1416 1346 18.38      
7 A' 1264 1201 71.88      
8 A' 1236 1174 20.27      
9 A' 1176 1117 5.34      
10 A' 1099 1045 10.69      
11 A' 1038 986 23.53      
12 A' 935 888 24.74      
13 A' 891 847 1.23      
14 A' 504 479 3.25      
15 A' 314 299 0.44      
16 A" 809 769 3.61      
17 A" 761 723 28.12      
18 A" 716 681 50.38      
19 A" 618 588 11.62      
20 A" 560 532 0.00      
21 A" 216 205 1.95      

Unscaled Zero Point Vibrational Energy (zpe) 13288.0 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 12626.3 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 MP2/6-311G**
ABC
0.30677 0.07164 0.05808

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.267 0.000
C2 1.311 -0.129 0.000
C3 1.269 -1.559 0.000
C4 -0.055 -1.905 0.000
O5 -0.842 -0.789 0.000
Cl6 -0.712 1.813 0.000
H7 2.173 0.520 0.000
H8 2.108 -2.239 0.000
H9 -0.585 -2.844 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 Cl6 H7 H8 H9
C11.36922.22352.17271.35091.70242.18743.27473.1652
C21.36921.43052.24032.25202.80431.07892.25593.3112
C32.22351.43051.36822.24733.91112.26671.08002.2557
C42.17272.24031.36821.36603.77613.29272.18801.0781
O51.35092.25202.24731.36602.60573.28703.28722.0706
Cl61.70242.80433.91113.77612.60573.16154.93714.6587
H72.18741.07892.26673.29273.28703.16152.76004.3496
H83.27472.25591.08002.18803.28724.93712.76002.7597
H93.16523.31122.25571.07812.07064.65874.34962.7597

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 105.137 C1 C2 H7 126.223
C1 O5 C4 106.206 C2 C1 O5 111.772
C2 C1 Cl6 131.534 C2 C3 C4 106.328
C2 C3 H8 127.387 C3 C2 H7 128.640
C3 C4 O5 110.557 C3 C4 H9 134.131
C4 C3 H8 126.285 O5 C1 Cl6 116.695
O5 C4 H9 115.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability