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All results from a given calculation for C4H8O2 (Ethene, 1,1-dimethoxy-)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-307.619777
Energy at 298.15K-307.628918
Nuclear repulsion energy246.227228
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 BLYP/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 A1 3128 3115 0.02      
2 A1 3059 3047 25.96      
3 A1 2931 2919 9.04      
4 A1 1621 1615 222.07      
5 A1 1473 1467 4.87      
6 A1 1447 1441 11.26      
7 A1 1384 1378 14.01      
8 A1 1188 1183 3.65      
9 A1 1098 1094 0.22      
10 A1 848 845 36.38      
11 A1 483 481 0.64      
12 A1 258 257 4.46      
13 A2 2984 2972 0.00      
14 A2 1448 1443 0.00      
15 A2 1135 1130 0.00      
16 A2 645 642 0.00      
17 A2 230 230 0.00      
18 A2 121 120 0.00      
19 B1 2984 2973 90.04      
20 B1 1448 1442 16.12      
21 B1 1140 1135 1.42      
22 B1 679 676 81.93      
23 B1 648 645 0.42      
24 B1 249 248 0.13      
25 B1 97 97 8.61      
26 B2 3204 3191 6.73      
27 B2 3059 3047 16.88      
28 B2 2930 2919 77.99      
29 B2 1468 1463 18.38      
30 B2 1445 1439 21.58      
31 B2 1262 1257 434.86      
32 B2 1177 1172 37.62      
33 B2 1003 999 133.67      
34 B2 894 891 0.08      
35 B2 545 543 0.60      
36 B2 365 364 8.22      

Unscaled Zero Point Vibrational Energy (zpe) 25038.4 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 24940.7 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 BLYP/6-311G**
ABC
0.29709 0.07501 0.06131

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.438
C2 0.000 0.000 0.085
H3 0.000 0.926 2.002
H4 0.000 -0.926 2.002
O5 0.000 1.089 -0.741
O6 0.000 -1.089 -0.741
C7 0.000 2.386 -0.117
C8 0.000 -2.386 -0.117
H9 0.000 3.106 -0.942
H10 0.000 -3.106 -0.942
H11 -0.899 2.530 0.503
H12 0.899 2.530 0.503
H13 0.899 -2.530 0.503
H14 -0.899 -2.530 0.503

Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C11.35291.08421.08422.43562.43562.84762.84763.91273.91272.84282.84282.84282.8428
C21.35292.12912.12911.36661.36662.39412.39413.27123.27122.71712.71712.71712.7171
H31.08422.12911.85132.74793.40342.57373.93153.66364.99212.37272.37273.87243.8724
H41.08422.12911.85133.40342.74793.93152.57374.99213.66363.87243.87242.37272.3727
O52.43561.36662.74793.40342.17781.43883.53002.02694.19952.10512.10513.93053.9305
O62.43561.36663.40342.74792.17783.53001.43884.19952.02693.93053.93052.10512.1051
C72.84762.39412.57373.93151.43883.53004.77111.09505.55291.10191.10195.03515.0351
C82.84762.39413.93152.57373.53001.43884.77115.55291.09505.03515.03511.10191.1019
H93.91273.27123.66364.99212.02694.19951.09505.55296.21151.79691.79695.88685.8868
H103.91273.27124.99213.66364.19952.02695.55291.09506.21155.88685.88681.79691.7969
H112.84282.71712.37273.87242.10513.93051.10195.03511.79695.88681.79885.36945.0592
H122.84282.71712.37273.87242.10513.93051.10195.03511.79695.88681.79885.05925.3694
H132.84282.71713.87242.37273.93052.10515.03511.10195.88681.79695.36945.05921.7988
H142.84282.71713.87242.37273.93052.10515.03511.10195.88681.79695.05925.36941.7988

picture of Ethene, 1,1-dimethoxy- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O5 127.173 C1 C2 O6 127.173
C2 C1 H3 121.376 C2 C1 H4 121.376
C2 O5 C7 117.144 C2 O6 C8 117.144
H3 C1 H4 117.248 O5 C2 O6 105.654
O5 C7 H9 105.444 O5 C7 H11 111.205
O5 C7 H12 111.205 O6 C8 H10 105.444
O6 C8 H13 111.205 O6 C8 H14 111.205
H9 C7 H11 109.752 H9 C7 H12 109.752
H10 C8 H13 109.752 H10 C8 H14 109.752
H11 C7 H12 109.412 H13 C8 H14 109.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.377      
2 C 0.335      
3 H 0.099      
4 H 0.099      
5 O -0.287      
6 O -0.287      
7 C -0.135      
8 C -0.135      
9 H 0.123      
10 H 0.123      
11 H 0.110      
12 H 0.110      
13 H 0.110      
14 H 0.110      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.048 1.048
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.887 0.000 0.000
y 0.000 -26.796 0.000
z 0.000 0.000 -39.854
Traceless
 xyz
x -5.561 0.000 0.000
y 0.000 12.574 0.000
z 0.000 0.000 -7.012
Polar
3z2-r2-14.025
x2-y2-12.090
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.870 0.000 0.000
y 0.000 10.421 0.000
z 0.000 0.000 8.388


<r2> (average value of r2) Å2
<r2> 191.267
(<r2>)1/2 13.830