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All results from a given calculation for CHClCHCH2CH3 ((Z)-1-Chloro-1-butene)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-615.708570
Energy at 298.15K-615.715829
HF Energy-615.017388
Nuclear repulsion energy203.949331
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 MP2/6-31G**
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' 3320 3109 8.04      
2 A' 3252 3045 6.74      
3 A' 3230 3025 25.48      
4 A' 3132 2933 16.37      
5 A' 3112 2915 23.50      
6 A' 1723 1614 18.65      
7 A' 1570 1470 4.15      
8 A' 1536 1439 1.25      
9 A' 1467 1374 6.88      
10 A' 1418 1328 16.75      
11 A' 1359 1273 1.47      
12 A' 1310 1226 5.13      
13 A' 1142 1070 1.19      
14 A' 1072 1004 6.56      
15 A' 926 867 6.87      
16 A' 877 822 49.33      
17 A' 532 498 1.68      
18 A' 334 313 0.73      
19 A' 193 181 0.39      
20 A" 3227 3022 25.67      
21 A" 3155 2954 14.09      
22 A" 1559 1460 5.82      
23 A" 1330 1245 0.12      
24 A" 1139 1067 1.20      
25 A" 994 931 38.38      
26 A" 841 787 4.67      
27 A" 735 688 0.18      
28 A" 319 298 0.54      
29 A" 204 191 0.31      
30 A" 138 129 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 22571.8 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 21138.5 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 MP2/6-31G**
ABC
0.47721 0.05331 0.04881

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.903 -1.680 0.000
H2 2.451 -2.620 0.000
H3 2.204 -1.116 0.882
H4 2.204 -1.116 -0.882
C5 0.402 -1.939 0.000
H6 0.136 -2.545 -0.871
H7 0.136 -2.545 0.871
C8 0.000 0.540 0.000
Cl9 -1.041 1.927 0.000
H10 1.047 0.797 0.000
C11 -0.464 -0.712 0.000
H12 -1.537 -0.868 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 Cl9 H10 C11 H12
C11.08851.08931.08931.52302.15142.15142.92404.65562.62072.55713.5345
H21.08851.76101.76102.15872.47382.47383.99945.73323.69463.48374.3557
H31.08931.76101.76472.16853.06452.51372.89524.53562.40412.83923.8519
H41.08931.76101.76472.16852.51373.06452.89524.53562.40412.83923.8519
C51.52302.15872.16852.16851.09381.09382.51174.12662.81141.50202.2154
H62.15142.47383.06452.51371.09381.74123.20904.70603.57242.11652.5243
H72.15142.47382.51373.06451.09381.74123.20904.70603.57242.11652.5243
C82.92403.99942.89522.89522.51173.20903.20901.73391.07851.33532.0843
Cl94.65565.73324.53564.53564.12664.70604.70601.73392.37412.70132.8385
H102.62073.69462.40412.40412.81143.57243.57241.07852.37412.13583.0742
C112.55713.48372.83922.83921.50202.11652.11651.33532.70132.13581.0843
H123.53454.35573.85193.85192.21542.52432.52432.08432.83853.07421.0843

picture of (Z)-1-Chloro-1-butene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C5 H6 109.512 C1 C5 H7 109.512
C1 C5 C11 115.412 H2 C1 H3 107.928
H2 C1 H4 107.928 H2 C1 C5 110.399
H3 C1 H4 108.193 H3 C1 C5 111.134
H4 C1 C5 111.134 C5 C11 C8 124.459
C5 C11 H12 116.954 H6 C5 H7 105.490
H6 C5 C11 108.223 H7 C5 C11 108.223
C8 C11 H12 118.587 Cl9 C8 H10 113.092
Cl9 C8 C11 122.788 H10 C8 C11 124.119
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability