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

using model chemistry: HF/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-304.114674
Energy at 298.15K-304.124274
Nuclear repulsion energy247.601240
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/3-21G*
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 3395 3065 0.74      
2 A1 3326 3002 27.20      
3 A1 3209 2897 4.16      
4 A1 1825 1647 266.41      
5 A1 1691 1526 7.14      
6 A1 1650 1489 1.74      
7 A1 1589 1434 39.68      
8 A1 1322 1193 5.41      
9 A1 1242 1121 1.68      
10 A1 920 830 58.23      
11 A1 517 467 0.00      
12 A1 261 235 8.76      
13 A2 3265 2947 0.00      
14 A2 1675 1512 0.00      
15 A2 1276 1151 0.00      
16 A2 754 681 0.00      
17 A2 243 219 0.00      
18 A2 133 120 0.00      
19 B1 3266 2948 81.59      
20 B1 1675 1512 14.35      
21 B1 1278 1153 1.67      
22 B1 981 885 181.31      
23 B1 766 691 11.13      
24 B1 261 235 0.73      
25 B1 91 82 18.48      
26 B2 3471 3133 8.43      
27 B2 3325 3001 15.43      
28 B2 3209 2896 39.46      
29 B2 1688 1524 15.04      
30 B2 1645 1485 35.86      
31 B2 1478 1334 541.94      
32 B2 1312 1184 34.58      
33 B2 1154 1042 148.54      
34 B2 1005 907 2.94      
35 B2 600 541 0.02      
36 B2 371 334 12.07      

Unscaled Zero Point Vibrational Energy (zpe) 27932.8 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 25212.1 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/3-21G*
ABC
0.30958 0.07412 0.06116

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.421
C2 0.000 0.000 0.098
H3 0.000 0.910 1.978
H4 0.000 -0.910 1.978
O5 0.000 1.087 -0.707
O6 0.000 -1.087 -0.707
C7 0.000 2.407 -0.138
C8 0.000 -2.407 -0.138
H9 0.000 3.083 -0.977
H10 0.000 -3.083 -0.977
H11 -0.883 2.568 0.466
H12 0.883 2.568 0.466
H13 0.883 -2.568 0.466
H14 -0.883 -2.568 0.466

Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C11.32301.06681.06682.38952.38952.86802.86803.90543.90542.87832.87832.87832.8783
C21.32302.08892.08891.35271.35272.41882.41883.26473.26472.74042.74042.74042.7404
H31.06682.08891.81912.69113.34632.59283.93463.66814.96702.41152.41153.89333.8933
H41.06682.08891.81913.34632.69113.93462.59284.96703.66813.89333.89332.41152.4115
O52.38951.35272.69113.34632.17451.43743.54052.01374.17872.08552.08553.93923.9392
O62.38951.35273.34632.69112.17453.54051.43744.17872.01373.93923.93922.08552.0855
C72.86802.41882.59283.93461.43743.54054.81461.07685.55371.08221.08225.08905.0890
C82.86802.41883.93462.59283.54051.43744.81465.55371.07685.08905.08901.08221.0822
H93.90543.26473.66814.96702.01374.17871.07685.55376.16551.76861.76865.89855.8985
H103.90543.26474.96703.66814.17872.01375.55371.07686.16555.89855.89851.76861.7686
H112.87832.74042.41153.89332.08553.93921.08225.08901.76865.89851.76605.43105.1358
H122.87832.74042.41153.89332.08553.93921.08225.08901.76865.89851.76605.13585.4310
H132.87832.74043.89332.41153.93922.08555.08901.08225.89851.76865.43105.13581.7660
H142.87832.74043.89332.41153.93922.08555.08901.08225.89851.76865.13585.43101.7660

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 126.508 C1 C2 O6 126.508
C2 C1 H3 121.504 C2 C1 H4 121.504
C2 O5 C7 120.181 C2 O6 C8 120.181
H3 C1 H4 116.992 O5 C2 O6 106.984
O5 C7 H9 105.536 O5 C7 H11 110.941
O5 C7 H12 110.941 O6 C8 H10 105.536
O6 C8 H13 110.941 O6 C8 H14 110.941
H9 C7 H11 110.002 H9 C7 H12 110.002
H10 C8 H13 110.002 H10 C8 H14 110.002
H11 C7 H12 109.364 H13 C8 H14 109.364
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.599 -0.989    
2 C 0.834 0.964    
3 H 0.213 0.268    
4 H 0.213 0.268    
5 O -0.707 -0.560    
6 O -0.707 -0.560    
7 C -0.267 0.193    
8 C -0.267 0.193    
9 H 0.236 0.067    
10 H 0.236 0.067    
11 H 0.204 0.022    
12 H 0.204 0.022    
13 H 0.204 0.022    
14 H 0.204 0.022    


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 1.890 1.890
CHELPG 0.000 0.000 1.913 1.913
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.622 0.000 0.000
y 0.000 -23.819 0.000
z 0.000 0.000 -40.377
Traceless
 xyz
x -6.524 0.000 0.000
y 0.000 15.680 0.000
z 0.000 0.000 -9.156
Polar
3z2-r2-18.312
x2-y2-14.803
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.964 0.000 0.000
y 0.000 7.767 0.000
z 0.000 0.000 6.868


<r2> (average value of r2) Å2
<r2> 191.019
(<r2>)1/2 13.821