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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-307.901454
Energy at 298.15K-307.913109
HF Energy-306.981681
Nuclear repulsion energy266.482667
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 MP3/6-31G*
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 3212 3015 19.32      
2 A 3208 3011 22.03      
3 A 3128 2936 98.67      
4 A 3113 2922 4.45      
5 A 3067 2879 43.79      
6 A 2993 2809 55.09      
7 A 1572 1476 2.42      
8 A 1565 1469 4.05      
9 A 1548 1452 11.52      
10 A 1531 1437 2.67      
11 A 1472 1382 59.01      
12 A 1431 1343 10.61      
13 A 1308 1228 22.64      
14 A 1221 1146 32.85      
15 A 1209 1135 5.51      
16 A 1173 1101 4.60      
17 A 1117 1049 43.16      
18 A 879 825 7.76      
19 A 549 516 8.28      
20 A 458 429 12.88      
21 A 265 249 3.18      
22 A 185 173 2.66      
23 A 59 55 4.38      
24 A 3208 3011 18.64      
25 A 3191 2995 31.30      
26 A 3127 2935 10.11      
27 A 3065 2877 44.96      
28 A 1573 1476 8.15      
29 A 1555 1459 0.04      
30 A 1546 1451 4.08      
31 A 1534 1440 0.87      
32 A 1453 1364 80.95      
33 A 1264 1186 225.67      
34 A 1214 1139 51.29      
35 A 1209 1135 78.49      
36 A 1125 1056 37.76      
37 A 958 899 3.40      
38 A 486 456 1.88      
39 A 362 340 1.06      
40 A 252 237 0.02      
41 A 212 199 0.08      
42 A 32 30 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 31812.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 29859.5 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 MP3/6-31G*
ABC
0.21904 0.07471 0.06256

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.468 -0.511 1.109
O2 -0.468 -0.511 -1.109
C3 -0.468 0.268 2.291
C4 -0.468 0.268 -2.291
C5 0.094 0.145 0.000
C6 1.613 0.027 0.000
H7 0.547 0.484 2.650
H8 0.547 0.484 -2.650
H9 -0.989 -0.322 3.046
H10 -0.989 -0.322 -3.046
H11 -1.001 1.217 2.144
H12 -1.001 1.217 -2.144
H13 -0.218 1.207 0.000
H14 1.868 -1.036 0.000
H15 2.046 0.501 -0.885
H16 2.046 0.501 0.885

Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O12.21851.41553.48861.40622.41802.09644.01932.01494.19242.08363.72222.06022.63883.36482.7191
O22.21853.48861.41551.40622.41804.01932.09644.19242.01493.72222.08362.06022.63882.71913.3648
C31.41553.48864.58262.36243.10411.09785.04941.09095.39541.09884.56702.48893.52224.05782.8898
C43.48861.41554.58262.36243.10415.04941.09785.39541.09094.56701.09882.48893.52222.88984.0578
C51.40621.40622.36242.36241.52272.71002.71003.26703.26702.63562.63561.10662.13102.17242.1724
C62.41802.41803.10413.10411.52272.89312.89314.02124.02123.58423.58422.17811.09241.09401.0940
H72.09644.01931.09785.04942.71002.89315.30081.77935.95501.78615.09122.85163.32893.84072.3160
H84.01932.09645.04941.09782.71002.89315.30085.95501.77935.09121.78612.85163.32892.31603.8407
H92.01494.19241.09095.39543.26704.02121.77935.95506.09271.78425.41383.49474.23725.03473.8157
H104.19242.01495.39541.09093.26704.02125.95501.77936.09275.41381.78423.49474.23723.81575.0347
H112.08363.72221.09884.56702.63563.58421.78615.09121.78425.41384.28812.28274.23164.35653.3743
H123.72222.08364.56701.09882.63563.58425.09121.78615.41381.78424.28812.28274.23163.37434.3565
H132.06022.06022.48892.48891.10662.17812.85162.85163.49473.49472.28272.28273.06302.53172.5317
H142.63882.63883.52223.52222.13101.09243.32893.32894.23724.23724.23164.23163.06301.78191.7819
H153.36482.71914.05782.88982.17241.09403.84072.31605.03473.81574.35653.37432.53171.78191.7708
H162.71913.36482.88984.05782.17241.09402.31603.84073.81575.03473.37434.35652.53171.78191.7708

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 112.439 O1 C3 H9 106.286
O1 C3 H11 111.306 O1 C5 O2 104.149
O1 C5 C6 111.232 O1 C5 H13 109.567
O2 C4 H8 112.439 O2 C4 H10 106.286
O2 C4 H12 111.306 O2 C5 C6 111.232
O2 C5 H13 109.567 C3 O1 C5 113.695
C4 O2 C5 113.695 C5 C6 H14 108.025
C5 C6 H15 111.186 C5 C6 H16 111.186
C6 C5 H13 110.883 H7 C3 H9 108.778
H7 C3 H11 108.803 H8 C4 H10 108.778
H8 C4 H12 108.803 H9 C3 H11 109.136
H10 C4 H12 109.136 H14 C6 H15 109.172
H14 C6 H16 109.172 H15 C6 H16 108.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability