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All results from a given calculation for C4H10O2 (1,1-Dimethoxyethane)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-307.479327
Energy at 298.15K-307.491420
HF Energy-306.888477
Nuclear repulsion energy257.801398
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/LANL2DZ
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 3181 3063 36.51      
2 A 3157 3040 18.69      
3 A 3096 2981 124.44      
4 A 3030 2918 19.94      
5 A 3004 2894 62.10      
6 A 2956 2846 70.25      
7 A 1539 1482 4.50      
8 A 1536 1479 7.63      
9 A 1524 1467 14.38      
10 A 1490 1435 1.38      
11 A 1447 1394 24.73      
12 A 1391 1339 30.71      
13 A 1218 1173 3.29      
14 A 1157 1114 40.17      
15 A 1146 1103 0.43      
16 A 1082 1042 25.89      
17 A 1000 964 23.66      
18 A 822 791 8.84      
19 A 509 490 14.71      
20 A 410 395 14.88      
21 A 239 230 5.08      
22 A 169 163 1.64      
23 A 44 42 8.72      
24 A 3181 3063 20.87      
25 A 3126 3010 46.12      
26 A 3094 2980 12.41      
27 A 3003 2892 67.24      
28 A 1539 1483 13.29      
29 A 1526 1470 0.04      
30 A 1518 1462 0.24      
31 A 1491 1436 0.63      
32 A 1400 1348 59.43      
33 A 1180 1137 51.92      
34 A 1145 1102 3.14      
35 A 1126 1084 121.88      
36 A 1016 979 158.23      
37 A 842 810 5.24      
38 A 442 425 2.64      
39 A 332 320 2.16      
40 A 226 218 0.18      
41 A 186 179 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 30757.3 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 29622.3 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/LANL2DZ
ABC
0.19960 0.06979 0.05838

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.501 -0.489 1.156
O2 -0.501 -0.489 -1.156
C3 -0.501 0.365 2.367
C4 -0.501 0.365 -2.367
C5 0.161 0.127 0.000
C6 1.677 -0.182 0.000
H7 0.524 0.534 2.748
H8 0.524 0.534 -2.748
H9 -1.084 -0.198 3.108
H10 -1.084 -0.198 -3.108
H11 -0.987 1.337 2.160
H12 -0.987 1.337 -2.160
H13 -0.042 1.224 0.000
H14 1.804 -1.277 0.000
H15 2.165 0.242 -0.896
H16 2.165 0.242 0.896

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O12.31151.48233.62501.46752.48502.15224.16362.05794.31292.14033.81662.11732.69553.44292.7766
O22.31153.62501.48231.46752.48504.16362.15224.31292.05793.81662.14032.11732.69552.77663.4429
C31.48233.62504.73442.46933.26301.10605.21941.09795.53441.10684.65582.55993.68894.21593.0474
C43.62501.48234.73442.46933.26305.21941.10605.53441.09794.65581.10682.55993.68893.04744.2159
C51.46751.46752.46932.46931.54792.80142.80143.36343.36342.72892.72891.11572.16102.19892.1989
C62.48502.48503.26303.26301.54793.06513.06514.15754.15753.75153.75152.22121.10201.10491.1049
H72.15224.16361.10605.21942.80143.06515.49571.80326.11621.80935.19752.88913.53104.00762.4917
H84.16362.15225.21941.10602.80143.06515.49576.11621.80325.19751.80932.88913.53102.49174.0076
H92.05794.31291.09795.53443.36344.15751.80326.11626.21501.80665.48743.57304.37735.17543.9551
H104.31292.05795.53441.09793.36344.15756.11621.80326.21505.48741.80663.57304.37733.95515.1754
H112.14033.81661.10684.65582.72893.75151.80935.19751.80665.48744.31982.36044.39164.52553.5688
H123.81662.14034.65581.10682.72893.75155.19751.80935.48741.80664.31982.36044.39163.56884.5255
H132.11732.11732.55992.55991.11572.22122.88912.88913.57303.57302.36042.36043.10822.57712.5771
H142.69552.69553.68893.68892.16101.10203.53103.53104.37734.37734.39164.39163.10821.79971.7997
H153.44292.77664.21593.04742.19891.10494.00762.49175.17543.95514.52553.56882.57711.79971.7927
H162.77663.44293.04744.21592.19891.10492.49174.00763.95515.17543.56884.52552.57711.79971.7927

picture of 1,1-Dimethoxyethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 H7 111.691 O1 C3 H9 104.817
O1 C3 H11 110.678 O1 C5 O2 103.917
O1 C5 C6 110.963 O1 C5 H13 109.347
O2 C4 H8 111.691 O2 C4 H10 104.817
O2 C4 H12 110.678 O2 C5 C6 110.963
O2 C5 H13 109.347 C3 O1 C5 113.674
C4 O2 C5 113.674 C5 C6 H14 108.097
C5 C6 H15 110.863 C5 C6 H16 110.863
C6 C5 H13 111.989 H7 C3 H9 109.809
H7 C3 H11 109.698 H8 C4 H10 109.809
H8 C4 H12 109.698 H9 C3 H11 110.051
H10 C4 H12 110.051 H14 C6 H15 109.277
H14 C6 H16 109.277 H15 C6 H16 108.440
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability