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All results from a given calculation for C2H3OC2H5 (Ethene, ethoxy-)

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-231.745957
Energy at 298.15K-231.754422
HF Energy-230.971908
Nuclear repulsion energy174.011999
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=FULL/6-31+G**
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 3371 3166 4.17      
2 A 3263 3064 0.39      
3 A 3243 3046 19.96      
4 A 3230 3033 20.23      
5 A 3215 3019 20.30      
6 A 3148 2957 37.97      
7 A 3132 2942 16.14      
8 A 3090 2903 51.71      
9 A 1726 1621 133.40      
10 A 1570 1474 4.05      
11 A 1548 1454 3.36      
12 A 1531 1438 6.55      
13 A 1480 1390 7.66      
14 A 1459 1371 42.04      
15 A 1426 1339 42.95      
16 A 1365 1282 5.46      
17 A 1328 1247 1.01      
18 A 1241 1166 167.71      
19 A 1204 1130 45.81      
20 A 1170 1099 92.20      
21 A 1120 1052 33.73      
22 A 1008 946 14.00      
23 A 977 917 37.60      
24 A 874 821 7.72      
25 A 841 790 0.73      
26 A 819 769 58.39      
27 A 719 676 6.77      
28 A 500 470 1.63      
29 A 442 415 1.93      
30 A 263 247 0.69      
31 A 224 210 1.04      
32 A 88 83 2.91      
33 A 80 75 2.54      

Unscaled Zero Point Vibrational Energy (zpe) 25346.3 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 23805.2 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 MP2=FULL/6-31+G**
ABC
0.79270 0.07890 0.07463

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -2.434 -0.279 0.093
H2 -2.463 -1.332 0.329
H3 -3.358 0.270 0.017
C4 -1.274 0.347 -0.133
H5 -1.217 1.407 -0.367
O6 -0.079 -0.319 -0.131
C7 1.052 0.507 0.183
H8 0.979 0.837 1.222
H9 1.042 1.390 -0.462
C10 2.295 -0.317 -0.043
H11 2.281 -1.201 0.589
H12 2.355 -0.633 -1.082
H13 3.181 0.270 0.197

Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 O6 C7 H8 H9 C10 H11 H12 H13
C11.07881.07771.33722.12942.36623.57423.76393.89554.73174.83004.94435.6425
H21.07881.86132.10793.08752.63053.96874.16484.50704.87934.75275.06895.8677
H31.07771.86132.09032.45393.33504.41914.53664.56515.68435.85605.88796.5412
C41.33722.10792.09031.08661.36872.35272.67432.56133.63233.94473.87804.4680
H52.12943.08752.45391.08662.08082.50202.76982.26093.92634.46704.17564.5774
O62.36622.63053.33501.36872.08081.43442.06992.07032.37582.62022.63243.3283
C73.57423.96874.41912.35272.50201.43441.09311.09391.50912.14342.14442.1423
H83.76394.16484.53662.67432.76982.06991.09311.77412.16062.50043.06042.4944
H93.89554.50704.56512.56132.26092.07031.09391.77412.15943.05902.49052.5031
C104.73174.87935.68433.63233.92632.37581.50912.16062.15941.08721.08731.0890
H114.83004.75275.85603.94474.46702.62022.14342.50043.05901.08721.76721.7685
H124.94435.06895.88793.87804.17562.63242.14443.06042.49051.08731.76721.7696
H135.64255.86776.54124.46804.57743.32832.14232.49442.50311.08901.76851.7696

picture of Ethene, ethoxy- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C4 H5 122.602 C1 C4 O6 121.959
H2 C1 H3 119.342 H2 C1 C4 121.123
H3 C1 C4 119.519 C4 O6 C7 114.117
H5 C4 O6 115.399 O6 C7 H8 109.216
O6 C7 H9 109.196 O6 C7 C10 107.612
C7 C10 H11 110.230 C7 C10 H12 110.310
C7 C10 H13 110.038 H8 C7 H9 108.419
H8 C7 C10 111.257 H9 C7 C10 111.108
H11 C10 H12 108.714 H11 C10 H13 108.704
H12 C10 H13 108.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability