return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-232.461586
Energy at 298.15K-232.470060
HF Energy-232.461586
Nuclear repulsion energy179.895256
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 TPSSh/6-31G(2df,p)
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 3265 3150 9.23      
2 A 3172 3061 1.08      
3 A 3136 3026 12.66      
4 A 3128 3019 32.08      
5 A 3079 2971 22.58      
6 A 3063 2956 45.56      
7 A 3025 2920 26.18      
8 A 3000 2895 53.57      
9 A 1718 1658 106.21      
10 A 1519 1466 7.03      
11 A 1511 1459 8.03      
12 A 1499 1446 12.38      
13 A 1489 1436 4.02      
14 A 1484 1432 1.59      
15 A 1433 1383 1.60      
16 A 1407 1358 27.46      
17 A 1302 1257 177.99      
18 A 1207 1165 0.12      
19 A 1169 1129 4.43      
20 A 1123 1083 109.61      
21 A 1065 1027 1.15      
22 A 1017 982 4.36      
23 A 929 896 6.14      
24 A 844 814 50.29      
25 A 805 777 7.87      
26 A 742 716 2.75      
27 A 527 509 5.28      
28 A 474 457 2.73      
29 A 409 394 0.79      
30 A 303 292 0.86      
31 A 246 238 0.35      
32 A 188 182 1.67      
33 A 75 73 4.96      

Unscaled Zero Point Vibrational Energy (zpe) 24675.2 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 23811.6 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 TPSSh/6-31G(2df,p)
ABC
0.27697 0.14226 0.09930

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.820 -0.088 0.172
H2 1.804 0.027 1.264
H3 2.640 -0.754 -0.104
H4 1.988 0.893 -0.290
O5 0.639 -0.714 -0.304
C6 -0.563 1.418 -0.040
H7 0.029 1.835 0.784
H8 -0.146 1.813 -0.975
H9 -1.587 1.783 0.064
C10 -0.555 -0.085 -0.039
C11 -1.643 -0.841 0.128
H12 -2.618 -0.386 0.245
H13 -1.577 -1.922 0.117

Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 C11 H12 H13
C11.09831.09171.09761.41962.82782.69892.96573.88882.38473.54464.44913.8608
H21.09831.78401.78892.08973.03972.57913.46454.00262.69753.73194.55674.0675
H31.09171.78401.78112.01223.87113.78323.88694.93293.26504.29075.28304.3815
H41.09761.78891.78112.09832.61652.42472.42213.70092.73584.04524.81004.5602
O51.41962.08972.01222.09832.46202.83802.72953.36481.37452.32563.31902.5580
C62.82783.03973.87112.61652.46201.09671.09701.09171.50382.50962.74933.4942
H72.69892.57913.78322.42472.83801.09671.76701.76972.16983.22303.49714.1401
H82.96573.46453.88692.42212.72951.09701.76701.77672.15513.24003.52614.1457
H93.88884.00264.93293.70093.36481.09171.76971.77672.13672.62472.40773.7049
C102.38472.69753.26502.73581.37451.50382.16982.15512.13671.33532.10442.1075
C113.54463.73194.29074.04522.32562.50963.22303.24002.62471.33531.08241.0833
H124.44914.55675.28304.81003.31902.74933.49713.52612.40772.10441.08241.8604
H133.86084.06754.38154.56022.55803.49424.14014.14573.70492.10751.08331.8604

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 117.174 H2 C1 H3 109.099
H2 C1 H4 109.111 H2 C1 O5 111.554
H3 C1 H4 108.889 H3 C1 O5 105.761
H4 C1 O5 112.312 O5 C10 C6 117.527
O5 C10 C11 118.228 C6 C10 C11 124.138
H7 C6 H8 107.323 H7 C6 H9 107.938
H7 C6 C10 112.154 H8 C6 H9 108.545
H8 C6 C10 110.951 H9 C6 C10 109.802
C10 C11 H12 120.661 C10 C11 H13 120.892
H12 C11 H13 118.418
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability