return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H5ClO2 (Carbonochloridic acid, ethyl ester)

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-280.846918
Energy at 298.15K-280.853206
Nuclear repulsion energy214.975069
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 HF/LANL2DZ
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 3368 3031 42.56      
2 A 3326 2994 15.33      
3 A 3314 2982 46.92      
4 A 3291 2962 10.24      
5 A 3223 2901 27.42      
6 A 1947 1752 842.67      
7 A 1664 1498 7.70      
8 A 1648 1483 6.53      
9 A 1632 1469 9.68      
10 A 1583 1424 18.89      
11 A 1544 1390 17.17      
12 A 1421 1279 0.84      
13 A 1291 1162 9.53      
14 A 1252 1126 562.65      
15 A 1239 1115 58.25      
16 A 1105 994 74.54      
17 A 957 861 226.39      
18 A 906 815 0.64      
19 A 703 632 52.70      
20 A 630 567 133.94      
21 A 534 481 11.52      
22 A 451 406 17.49      
23 A 332 299 8.53      
24 A 258 232 1.06      
25 A 185 166 0.67      
26 A 100 90 1.80      
27 A 74 67 2.46      

Unscaled Zero Point Vibrational Energy (zpe) 18987.9 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 17087.2 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 HF/LANL2DZ
ABC
0.16714 0.05843 0.04400

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.143 -0.459 -0.000
H2 -1.124 1.148 -0.882
H3 -1.124 1.148 0.882
C4 -1.231 0.537 0.000
H5 -2.585 -0.887 -0.878
H6 -3.364 0.425 0.000
H7 -2.585 -0.887 0.878
C8 -2.523 -0.258 0.000
O9 2.021 -1.055 0.000
Cl10 1.617 1.561 -0.000
C11 1.159 -0.239 0.000

Atom - Atom Distances (Å)
  O1 H2 H3 C4 H5 H6 H7 C8 O9 Cl10 C11
O12.07922.07921.47522.63053.34072.63052.38862.24422.67891.3198
H22.07921.76411.07842.50502.51383.06122.17073.93962.90892.8124
H32.07921.76411.07843.06122.51392.50492.17073.93952.90892.8123
C41.47521.07841.07842.15182.13612.15181.51683.62063.02672.5121
H52.63052.50503.06122.15181.75991.75531.08124.69244.94173.8996
H63.34072.51382.51392.13611.75991.75991.08405.58495.10924.5711
H72.63053.06122.50492.15181.75531.75991.08124.69234.94173.8995
C82.38862.17072.17071.51681.08121.08401.08124.61324.52193.6813
O92.24423.93963.93953.62064.69245.58494.69234.61322.64631.1875
Cl102.67892.90892.90893.02674.94175.10924.94174.52192.64631.8567
C111.31982.81242.81232.51213.89964.57113.89953.68131.18751.8567

picture of Carbonochloridic acid, ethyl ester state 1 conformation 1
More geometry information An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.