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 C3H8O2 (Methane, dimethoxy-)

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 C2 1A
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-268.784192
Energy at 298.15K-268.793911
Nuclear repulsion energy199.332523
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 3256 3042 2.75      
2 A 3196 2987 62.06      
3 A 3104 2901 3.21      
4 A 3096 2893 72.15      
5 A 1582 1478 3.37      
6 A 1564 1462 0.10      
7 A 1549 1447 3.89      
8 A 1515 1416 1.77      
9 A 1363 1274 0.85      
10 A 1242 1160 42.83      
11 A 1211 1132 17.93      
12 A 1178 1100 69.73      
13 A 962 899 3.28      
14 A 621 580 5.73      
15 A 324 303 5.90      
16 A 168 157 0.61      
17 A 97 91 1.67      
18 B 3255 3042 44.05      
19 B 3196 2986 10.32      
20 B 3170 2962 48.40      
21 B 3103 2899 85.14      
22 B 1573 1470 5.35      
23 B 1550 1448 1.16      
24 B 1532 1432 4.45      
25 B 1459 1363 22.80      
26 B 1282 1198 15.92      
27 B 1210 1131 28.94      
28 B 1200 1121 180.86      
29 B 1112 1039 109.39      
30 B 982 918 59.70      
31 B 467 437 5.42      
32 B 246 230 21.21      
33 B 130 121 2.18      

Unscaled Zero Point Vibrational Energy (zpe) 25746.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 24057.9 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
0.33105 0.11301 0.10519

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.950
H2 -0.706 0.557 1.571
H3 0.706 -0.557 1.571
O4 0.792 0.867 0.182
O5 -0.792 -0.867 0.182
C6 0.000 1.765 -0.587
C7 0.000 -1.765 -0.587
H8 0.691 2.427 -1.098
H9 -0.691 -2.427 -1.098
H10 -0.612 1.235 -1.315
H11 -0.656 2.354 0.059
H12 0.612 -1.235 -1.315
H13 0.656 -2.354 0.059

Atom - Atom Distances (Å)
  C1 H2 H3 O4 O5 C6 C7 H8 H9 H10 H11 H12 H13
C11.09301.09301.40321.40322.34002.34003.24983.24982.65112.60112.65112.6011
H21.09301.79942.06661.99112.57123.24733.54544.00352.96562.34863.64343.5520
H31.09301.79941.99112.06663.24732.57124.00353.54543.64343.55202.96562.3486
O41.40322.06661.99112.34821.42292.85332.02053.83172.08462.07962.58593.2259
O51.40321.99112.06662.34822.85331.42293.83172.02052.58593.22592.08462.0796
C62.34002.57123.24731.42292.85333.52941.08494.27851.08881.09293.14644.2205
C72.34003.24732.57122.85331.42293.52944.27851.08493.14644.22051.08881.0929
H83.24983.54544.00352.02053.83171.08494.27855.04601.77881.77713.66844.9190
H93.24984.00353.54543.83172.02054.27851.08495.04603.66844.91901.77881.7771
H102.65112.96563.64342.08462.58591.08883.14641.77883.66841.77312.75544.0463
H112.60112.34863.55202.07963.22591.09294.22051.77714.91901.77314.04634.8876
H122.65113.64342.96562.58592.08463.14641.08883.66841.77882.75544.04631.7731
H132.60113.55202.34863.22592.07964.22051.09294.91901.77714.04634.88761.7731

picture of Methane, dimethoxy- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 C6 111.784 C1 O5 C7 111.784
H2 C1 H3 110.798 H2 C1 O4 111.157
H2 C1 O5 105.130 H3 C1 O4 105.130
H3 C1 O5 111.157 O4 C1 O5 113.592
O4 C6 H8 106.569 O4 C6 H10 111.499
O4 C6 H11 110.821 O5 C7 H9 106.569
O5 C7 H12 111.499 O5 C7 H13 110.821
H8 C6 H10 109.831 H8 C6 H11 109.369
H9 C7 H12 109.831 H9 C7 H13 109.369
H10 C6 H11 108.721 H12 C7 H13 108.721
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability