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All results from a given calculation for CH2C(CH3)OCH3 (1-Propene, 2-methoxy-)

using model chemistry: HSEh1PBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HSEh1PBE/3-21G
 hartrees
Energy at 0K-230.899243
Energy at 298.15K-230.907764
HF Energy-230.899243
Nuclear repulsion energy178.731411
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 HSEh1PBE/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 A 3307 3185 5.26      
2 A 3213 3095 0.01      
3 A 3175 3058 4.25      
4 A 3171 3054 23.27      
5 A 3120 3006 17.85      
6 A 3107 2993 36.30      
7 A 3065 2952 16.82      
8 A 3044 2932 38.77      
9 A 1750 1686 105.49      
10 A 1573 1515 11.33      
11 A 1563 1506 16.87      
12 A 1547 1490 23.41      
13 A 1542 1486 6.78      
14 A 1510 1454 0.55      
15 A 1474 1420 2.85      
16 A 1460 1407 19.95      
17 A 1316 1268 169.77      
18 A 1199 1155 16.02      
19 A 1160 1117 3.36      
20 A 1112 1071 89.15      
21 A 1107 1067 7.82      
22 A 1059 1021 2.19      
23 A 938 904 3.02      
24 A 904 871 88.58      
25 A 792 763 8.93      
26 A 752 725 0.92      
27 A 537 517 7.34      
28 A 483 465 4.14      
29 A 429 413 0.69      
30 A 301 290 1.91      
31 A 246 237 0.49      
32 A 192 185 3.28      
33 A 59 57 7.40      

Unscaled Zero Point Vibrational Energy (zpe) 25103.3 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 24182.0 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 HSEh1PBE/3-21G
ABC
0.27772 0.13921 0.09771

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.853 0.059 0.281
H2 1.796 -0.354 1.294
H3 2.784 -0.273 -0.183
H4 1.867 1.148 0.348
O5 0.751 -0.437 -0.527
C6 -0.951 1.307 -0.009
H7 -1.251 1.559 1.012
H8 -0.166 2.002 -0.315
H9 -1.810 1.476 -0.665
C10 -0.513 -0.110 -0.105
C11 -1.362 -1.101 0.187
H12 -2.346 -0.889 0.489
H13 -1.049 -2.101 0.109

Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 C11 H12 H13
C11.09521.09171.09101.45373.08263.52372.86484.04002.40383.41954.31013.6221
H21.09521.77901.77652.10073.46393.60833.46214.49312.71103.42884.25353.5428
H31.09171.77901.77242.06794.05854.58913.72744.93883.30194.24385.21044.2565
H41.09101.77651.77242.12642.84443.21402.30233.82782.73023.93844.68184.3724
O51.45372.10072.06792.12642.49123.21822.61443.19971.37222.32723.29082.5326
C63.08263.46394.05852.84442.49121.09291.09171.09441.48652.45122.64893.4120
H73.52373.60834.58913.21403.21821.09291.76961.76932.13942.78722.73183.7753
H82.86483.46213.72742.30232.61441.09171.76961.76112.15083.36343.70874.2187
H94.04004.49314.93883.82783.19971.09441.76931.76112.12402.75152.68543.7387
C102.40382.71103.30192.73021.37221.48652.13942.15082.12401.33722.07822.0731
C113.41953.42884.24383.93842.32722.45122.78723.36342.75151.33721.05141.0509
H124.31014.25355.21044.68183.29082.64892.73183.70872.68542.07821.05141.8164
H133.62213.54284.25654.37242.53263.41203.77534.21873.73872.07311.05091.8164

picture of 1-Propene, 2-methoxy- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O5 C10 116.531 H2 C1 H3 108.871
H2 C1 H4 108.708 H2 C1 O5 110.215
H3 C1 H4 108.583 H3 C1 O5 107.810
H4 C1 O5 112.579 O5 C10 C6 121.205
O5 C10 C11 118.392 C6 C10 C11 120.383
H7 C6 H8 108.200 H7 C6 H9 107.976
H7 C6 C10 111.165 H8 C6 H9 107.328
H8 C6 C10 112.167 H9 C6 C10 109.838
C10 C11 H12 120.464 C10 C11 H13 119.997
H12 C11 H13 119.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability