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

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

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/6-31G**
 hartrees
Energy at 0K-231.730598
Energy at 298.15K-231.739052
HF Energy-230.965055
Nuclear repulsion energy174.256594
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3383 3161 4.95      
2 A 3274 3060 0.33      
3 A 3255 3042 19.25      
4 A 3244 3032 19.43      
5 A 3222 3010 20.84      
6 A 3149 2942 44.08      
7 A 3145 2939 12.45      
8 A 3093 2890 47.56      
9 A 1750 1636 113.49      
10 A 1587 1483 6.21      
11 A 1564 1461 2.79      
12 A 1547 1446 4.34      
13 A 1491 1394 9.16      
14 A 1469 1373 43.20      
15 A 1436 1341 49.35      
16 A 1373 1283 3.41      
17 A 1337 1250 0.32      
18 A 1251 1169 170.65      
19 A 1217 1137 36.49      
20 A 1184 1107 94.95      
21 A 1127 1054 19.84      
22 A 1013 947 10.70      
23 A 992 927 21.74      
24 A 881 823 6.18      
25 A 845 790 0.49      
26 A 821 767 47.45      
27 A 723 676 1.55      
28 A 501 468 1.89      
29 A 445 416 1.65      
30 A 272 255 0.77      
31 A 219 205 0.67      
32 A 88 82 3.24      
33 A 64 60 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 25481.6 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 23810.0 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/6-31G**
ABC
0.79708 0.07923 0.07459

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -2.435 -0.283 0.071
H2 -2.467 -1.344 0.261
H3 -3.358 0.267 0.005
C4 -1.273 0.348 -0.103
H5 -1.214 1.416 -0.292
O6 -0.078 -0.316 -0.096
C7 1.056 0.521 0.142
H8 1.006 0.934 1.153
H9 1.052 1.356 -0.564
C10 2.289 -0.330 -0.036
H11 2.277 -1.159 0.666
H12 2.324 -0.732 -1.045
H13 3.185 0.262 0.138

Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 O6 C7 H8 H9 C10 H11 H12 H13
C11.07781.07661.33402.12362.36253.58243.80693.90474.72524.82904.90835.6463
H21.07781.85802.10313.08112.62513.98774.24844.51174.87234.76505.00395.8773
H31.07661.85802.08932.45033.33224.42264.56144.57735.67835.84965.86346.5438
C41.33402.10312.08931.08581.36692.34752.66702.57523.62653.93233.87184.4649
H52.12363.08112.45031.08582.08062.47812.69252.28263.92254.44244.20664.5679
O62.36252.62513.33221.36692.08061.42942.07352.07212.36822.61502.61613.3223
C73.58243.98774.42262.34752.47811.42941.09321.09411.50902.14202.14152.1449
H83.80694.24844.56142.66702.69252.07351.09321.76872.15812.49663.05632.4955
H93.90474.51174.57732.57522.28262.07211.09411.76872.15753.05662.49182.4981
C104.72524.87235.67833.62653.92252.36821.50902.15812.15751.08641.08651.0879
H114.82904.76505.84963.93234.44242.61502.14202.49663.05661.08641.76451.7675
H124.90835.00395.86343.87184.20662.61612.14153.05632.49181.08651.76451.7686
H135.64635.87736.54384.46494.56793.32232.14492.49552.49811.08791.76751.7686

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 122.378 C1 C4 O6 122.019
H2 C1 H3 119.188 H2 C1 C4 121.024
H3 C1 C4 119.780 C4 O6 C7 114.156
H5 C4 O6 115.571 O6 C7 H8 109.856
O6 C7 H9 109.686 O6 C7 C10 107.372
C7 C10 H11 110.169 C7 C10 H12 110.126
C7 C10 H13 110.309 H8 C7 H9 107.930
H8 C7 C10 111.051 H9 C7 C10 110.947
H11 C10 H12 108.590 H11 C10 H13 108.753
H12 C10 H13 108.850
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability