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All results from a given calculation for C3H8O2 (Methane, dimethoxy-)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-268.747030
Energy at 298.15K-268.756720
Nuclear repulsion energy198.515057
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 QCISD/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 3175 3023 3.27      
2 A 3121 2972 67.41      
3 A 3050 2904 44.54      
4 A 3040 2895 25.08      
5 A 1567 1493 3.14      
6 A 1556 1482 0.79      
7 A 1535 1462 3.85      
8 A 1508 1436 1.10      
9 A 1361 1296 1.23      
10 A 1241 1182 49.46      
11 A 1205 1147 20.66      
12 A 1174 1118 61.24      
13 A 960 915 3.13      
14 A 622 592 6.15      
15 A 327 311 6.33      
16 A 165 157 0.83      
17 A 96 92 1.84      
18 B 3174 3023 51.80      
19 B 3120 2971 9.03      
20 B 3103 2955 50.50      
21 B 3042 2897 85.01      
22 B 1557 1483 5.58      
23 B 1536 1463 0.95      
24 B 1524 1451 6.87      
25 B 1453 1383 21.75      
26 B 1285 1223 16.83      
27 B 1209 1152 180.72      
28 B 1199 1142 48.88      
29 B 1114 1061 92.62      
30 B 983 936 56.85      
31 B 471 448 6.03      
32 B 244 232 21.60      
33 B 126 120 2.39      

Unscaled Zero Point Vibrational Energy (zpe) 25420.8 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 24208.2 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 QCISD/6-31G*
ABC
0.33175 0.11148 0.10382

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.949
H2 -0.712 0.557 1.576
H3 0.712 -0.557 1.576
O4 0.788 0.871 0.179
O5 -0.788 -0.871 0.179
C6 0.000 1.782 -0.585
C7 0.000 -1.782 -0.585
H8 0.702 2.447 -1.095
H9 -0.702 -2.447 -1.095
H10 -0.618 1.256 -1.323
H11 -0.656 2.376 0.070
H12 0.618 -1.256 -1.323
H13 0.656 -2.376 0.070

Atom - Atom Distances (Å)
  C1 H2 H3 O4 O5 C6 C7 H8 H9 H10 H11 H12 H13
C11.09991.09991.40481.40482.35122.35123.26483.26482.66932.61702.66932.6170
H21.09991.80792.07351.99942.58383.26273.56424.01962.98412.36223.66913.5695
H31.09991.80791.99942.07353.26272.58384.01963.56423.66913.56952.98412.3622
O41.40482.07351.99942.34941.42572.87092.02793.85392.09302.08802.61013.2518
O51.40481.99942.07352.34942.87091.42573.85392.02792.61013.25182.09302.0880
C62.35122.58383.26271.42572.87093.56301.09334.31641.09681.10103.18654.2595
C72.35123.26272.58382.87091.42573.56304.31641.09333.18654.25951.09681.1010
H83.26483.56424.01962.02793.85391.09334.31645.09091.79191.79043.71094.9616
H93.26484.01963.56423.85392.02794.31641.09335.09093.71094.96161.79191.7904
H102.66932.98413.66912.09302.61011.09683.18651.79193.71091.78802.79944.0933
H112.61702.36223.56952.08803.25181.10104.25951.79044.96161.78804.09334.9296
H122.66933.66912.98412.61012.09303.18651.09683.71091.79192.79944.09331.7880
H132.61703.56952.36223.25182.08804.25951.10104.96161.79044.09334.92961.7880

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 112.332 C1 O5 C7 112.332
H2 C1 H3 110.544 H2 C1 O4 111.177
H2 C1 O5 105.282 H3 C1 O4 105.282
H3 C1 O5 111.177 O4 C1 O5 113.486
O4 C6 H8 106.477 O4 C6 H10 111.478
O4 C6 H11 110.800 O5 C7 H9 106.477
O5 C7 H12 111.478 O5 C7 H13 110.800
H8 C6 H10 109.807 H8 C6 H11 109.354
H9 C7 H12 109.807 H9 C7 H13 109.354
H10 C6 H11 108.887 H12 C7 H13 108.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability