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

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-231.730359
Energy at 298.15K-231.738947
HF Energy-230.962893
Nuclear repulsion energy180.167648
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
4/u)
Dep P Dep U
1 A 3378 3156 5.75      
2 A 3269 3054 0.57      
3 A 3252 3039 19.09      
4 A 3247 3034 17.10      
5 A 3214 3003 12.67      
6 A 3194 2985 44.25      
7 A 3130 2925 15.68      
8 A 3107 2903 47.46      
9 A 1759 1644 67.96      
10 A 1574 1470 7.05      
11 A 1564 1462 7.51      
12 A 1552 1450 8.24      
13 A 1539 1438 5.86      
14 A 1528 1428 1.51      
15 A 1477 1380 6.96      
16 A 1451 1356 25.38      
17 A 1338 1250 156.46      
18 A 1235 1154 0.14      
19 A 1204 1125 3.87      
20 A 1147 1071 93.96      
21 A 1096 1024 1.31      
22 A 1047 979 3.44      
23 A 957 894 5.06      
24 A 837 782 54.62      
25 A 831 777 8.07      
26 A 767 717 2.72      
27 A 540 505 4.10      
28 A 472 441 4.99      
29 A 418 391 0.61      
30 A 320 299 1.13      
31 A 247 231 1.35      
32 A 201 188 1.06      
33 A 84 79 7.45      

Unscaled Zero Point Vibrational Energy (zpe) 25487.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 23815.7 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 MP2=FULL/6-31G**
ABC
0.26983 0.14362 0.10124

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 1.810 -0.071 0.217
H2 1.730 -0.066 1.305
H3 2.649 -0.694 -0.076
H4 1.984 0.945 -0.136
O5 0.663 -0.661 -0.385
C6 -0.620 1.412 -0.042
H7 -0.041 1.843 0.773
H8 -0.233 1.817 -0.976
H9 -1.651 1.731 0.075
C10 -0.548 -0.085 -0.053
C11 -1.592 -0.894 0.155
H12 -2.576 -0.488 0.325
H13 -1.466 -1.964 0.128

Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 C11 H12 H13
C11.09131.08491.09001.42322.85822.72053.02693.90472.37353.50104.40663.7842
H21.09131.77401.77832.08563.08472.65733.54954.02102.65203.61204.43553.8987
H31.08491.77401.76962.01043.88833.79383.92684.93893.25484.25265.24414.3114
H41.09001.77831.76962.09462.64682.39432.52603.72502.73504.03224.80184.5204
O51.42322.08562.01042.09462.46162.84782.70053.35981.38172.33093.32012.5481
C62.85823.08473.88832.64682.46161.08891.08941.08601.49852.51052.75143.4844
H72.72052.65733.79382.39432.84781.08891.75991.75882.15853.20723.47324.1165
H83.02693.54953.92682.52602.70051.08941.75991.76752.13773.23713.53504.1276
H93.90474.02104.93893.72503.35981.08601.75881.76752.12842.62702.41693.7000
C102.37352.65203.25482.73501.38171.49852.15852.13772.12841.33732.10142.0990
C113.50103.61204.25264.03222.33092.51053.20723.23712.62701.33731.07731.0777
H124.40664.43555.24414.80183.32012.75143.47323.53502.41692.10141.07731.8572
H133.78423.89874.31144.52042.54813.48444.11654.12763.70002.09901.07771.8572

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 115.589 H2 C1 H3 109.209
H2 C1 H4 109.232 H2 C1 O5 111.397
H3 C1 H4 108.905 H3 C1 O5 105.763
H4 C1 O5 112.225 O5 C10 C6 117.388
O5 C10 C11 118.003 C6 C10 C11 124.473
H7 C6 H8 107.784 H7 C6 H9 107.931
H7 C6 C10 112.104 H8 C6 H9 108.680
H8 C6 C10 110.386 H9 C6 C10 109.852
C10 C11 H12 120.604 C10 C11 H13 120.336
H12 C11 H13 119.041
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability