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

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-231.352988
Energy at 298.15K-231.361350
HF Energy-230.882138
Nuclear repulsion energy175.022709
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 3285 3171 13.62      
2 A 3182 3072 27.83      
3 A 3165 3055 3.12      
4 A 3140 3031 26.85      
5 A 3122 3013 49.58      
6 A 3111 3003 32.11      
7 A 3023 2918 48.54      
8 A 3019 2914 33.13      
9 A 1678 1620 69.17      
10 A 1546 1493 0.94      
11 A 1538 1484 20.05      
12 A 1529 1476 12.39      
13 A 1522 1470 10.27      
14 A 1491 1439 0.12      
15 A 1468 1417 11.47      
16 A 1450 1400 7.13      
17 A 1271 1227 130.57      
18 A 1189 1148 5.69      
19 A 1145 1106 3.15      
20 A 1097 1059 0.52      
21 A 1043 1007 72.72      
22 A 1035 999 25.00      
23 A 915 883 6.45      
24 A 826 798 87.35      
25 A 761 735 4.60      
26 A 725 700 12.54      
27 A 519 501 5.48      
28 A 450 434 5.69      
29 A 403 389 1.45      
30 A 294 283 2.62      
31 A 238 230 2.86      
32 A 182 175 1.40      
33 A 82 79 12.57      

Unscaled Zero Point Vibrational Energy (zpe) 24722.3 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 23864.4 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
0.25577 0.13389 0.09507

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 1.891 -0.056 0.232
H2 1.814 -0.118 1.332
H3 2.727 -0.672 -0.127
H4 2.037 0.992 -0.080
O5 0.691 -0.654 -0.412
C6 -0.679 1.443 -0.041
H7 -0.092 1.892 0.780
H8 -0.308 1.855 -0.997
H9 -1.731 1.745 0.089
C10 -0.580 -0.084 -0.049
C11 -1.616 -0.947 0.163
H12 -2.624 -0.573 0.349
H13 -1.453 -2.026 0.126

Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 C11 H12 H13
C11.10481.09801.10351.48722.98792.83323.16174.04792.48723.61904.54603.8828
H21.10481.80751.81052.14253.24642.82433.71744.19362.76433.71744.56833.9711
H31.09801.80751.80212.05534.00983.91644.04345.07543.35934.36065.37244.4008
H41.10351.81051.80212.15192.75342.46602.66113.84652.82984.14284.93524.6188
O51.48722.14252.05532.15192.53232.91812.76283.44571.43972.39563.40242.6022
C62.98793.24644.00982.75342.53231.10501.10501.10241.53022.57522.82783.5583
H72.83322.82433.91642.46602.91811.10501.79061.78552.19773.28083.55954.1988
H83.16173.71744.04342.66112.76281.10501.79061.79402.17513.30243.61484.1993
H94.04794.19365.07543.84653.44571.10241.78551.79402.16532.69522.49653.7810
C102.48722.76433.35932.82981.43971.53022.19772.17512.16531.36482.13882.1365
C113.61903.71744.36064.14282.39562.57523.28083.30242.69521.36481.09151.0917
H124.54604.56835.37244.93523.40242.82783.55953.61482.49652.13881.09151.8796
H133.88283.97114.40084.61882.60223.55834.19884.19933.78102.13651.09171.8796

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 116.371 H2 C1 H3 110.276
H2 C1 H4 110.145 H2 C1 O5 110.635
H3 C1 H4 109.885 H3 C1 O5 104.300
H4 C1 O5 111.465 O5 C10 C6 116.968
O5 C10 C11 117.319 C6 C10 C11 125.531
H7 C6 H8 108.245 H7 C6 H9 107.972
H7 C6 C10 112.011 H8 C6 H9 108.722
H8 C6 C10 110.213 H9 C6 C10 109.593
C10 C11 H12 120.686 C10 C11 H13 120.450
H12 C11 H13 118.850
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability