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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-231.351881
Energy at 298.15K-231.360076
HF Energy-230.883348
Nuclear repulsion energy169.396722
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/SDD
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 3289 3175 16.23      
2 A 3172 3062 5.68      
3 A 3156 3047 39.56      
4 A 3137 3028 47.38      
5 A 3135 3027 18.65      
6 A 3083 2976 45.35      
7 A 3035 2929 28.44      
8 A 3017 2913 57.86      
9 A 1654 1597 109.41      
10 A 1550 1496 3.38      
11 A 1542 1488 6.54      
12 A 1523 1471 6.88      
13 A 1465 1414 7.49      
14 A 1458 1407 11.81      
15 A 1415 1366 61.66      
16 A 1345 1298 0.92      
17 A 1302 1257 0.11      
18 A 1186 1145 23.25      
19 A 1165 1124 65.78      
20 A 1129 1090 101.94      
21 A 1064 1027 95.44      
22 A 975 941 37.93      
23 A 951 918 55.34      
24 A 852 822 1.63      
25 A 803 775 5.47      
26 A 764 738 59.53      
27 A 683 659 2.37      
28 A 471 454 1.21      
29 A 418 403 3.02      
30 A 246 238 0.90      
31 A 203 196 1.32      
32 A 80 78 7.40      
33 A 54 52 0.76      

Unscaled Zero Point Vibrational Energy (zpe) 24659.8 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 23804.1 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 MP2/SDD
ABC
0.75180 0.07460 0.07014

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -2.506 -0.297 0.067
H2 -2.530 -1.372 0.255
H3 -3.449 0.247 -0.001
C4 -1.327 0.365 -0.100
H5 -1.276 1.445 -0.291
O6 -0.082 -0.318 -0.085
C7 1.114 0.551 0.141
H8 1.062 0.973 1.162
H9 1.103 1.377 -0.598
C10 2.349 -0.353 -0.040
H11 2.323 -1.181 0.687
H12 2.365 -0.775 -1.058
H13 3.273 0.233 0.119

Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 O6 C7 H8 H9 C10 H11 H12 H13
C11.09171.09131.36242.16322.42943.71933.94284.03334.85714.94845.02235.8038
H21.09171.88012.14243.13232.68744.12214.38464.63474.99334.87585.10326.0224
H31.09131.88012.12762.49863.41584.57604.71514.72785.82985.98615.99766.7235
C41.36242.14242.12761.09891.42032.46052.76992.67883.74654.04143.98124.6074
H52.16323.13232.49861.09892.13962.58872.79372.39934.05484.56174.33314.7259
O62.42942.68743.41581.42032.13961.49522.12822.12982.43172.66912.67253.4057
C73.71934.12214.57602.46052.58871.49521.10651.10781.54102.18142.18152.1821
H83.94284.38464.71512.76992.79372.12821.10651.80602.20442.54043.11152.5540
H94.03334.63474.72782.67882.39932.12981.10781.80602.20383.11142.53682.5560
C104.85714.99335.82983.74654.05482.43171.54102.20442.20381.10221.10221.1054
H114.94844.87585.98614.04144.56172.66912.18142.54043.11141.10221.79221.7955
H125.02235.10325.99763.98124.33312.67252.18153.11152.53681.10221.79221.7963
H135.80386.02246.72354.60744.72593.40572.18212.55402.55601.10541.79551.7963

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 122.658 C1 C4 O6 121.616
H2 C1 H3 118.921 H2 C1 C4 121.225
H3 C1 C4 119.849 C4 O6 C7 115.092
H5 C4 O6 115.688 O6 C7 H8 108.855
O6 C7 H9 108.900 O6 C7 C10 106.424
C7 C10 H11 110.128 C7 C10 H12 110.138
C7 C10 H13 109.999 H8 C7 H9 109.297
H8 C7 C10 111.694 H9 C7 C10 111.567
H11 C10 H12 108.781 H11 C10 H13 108.846
H12 C10 H13 108.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability