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All results from a given calculation for C4H10O (Ethanol, 1,1-dimethyl-)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at MP2/6-31G
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-232.554685
Energy at 298.15K-232.565982
Nuclear repulsion energy196.957620
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 MP2/6-31G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3608 3452 4.57      
2 A 3167 3030 31.94      
3 A 3161 3025 47.95      
4 A 3156 3020 7.79      
5 A 3154 3018 5.25      
6 A 3135 2999 57.28      
7 A 3128 2993 1.54      
8 A 3067 2934 11.19      
9 A 3052 2920 28.44      
10 A 3049 2917 15.67      
11 A 1585 1517 11.85      
12 A 1575 1507 6.35      
13 A 1571 1503 3.74      
14 A 1561 1493 0.34      
15 A 1559 1492 0.21      
16 A 1552 1484 0.04      
17 A 1494 1429 2.52      
18 A 1467 1404 14.46      
19 A 1466 1403 10.93      
20 A 1409 1348 24.63      
21 A 1320 1263 27.02      
22 A 1289 1233 21.91      
23 A 1185 1134 60.38      
24 A 1094 1047 1.98      
25 A 1072 1026 17.10      
26 A 1010 966 0.00      
27 A 968 926 0.96      
28 A 954 913 0.11      
29 A 904 865 38.30      
30 A 743 710 7.19      
31 A 464 444 11.36      
32 A 461 441 11.94      
33 A 421 403 0.51      
34 A 349 334 28.24      
35 A 348 333 2.51      
36 A 324 310 123.55      
37 A 279 267 0.07      
38 A 265 254 2.77      
39 A 216 206 3.13      

Unscaled Zero Point Vibrational Energy (zpe) 30288.9 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 28980.4 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 MP2/6-31G
ABC
0.15303 0.15201 0.14715

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.005 0.000 -0.012
H2 -1.761 -1.276 -0.177
H3 -0.212 -2.160 -0.088
H4 -0.692 -1.336 -1.601
C5 -0.709 -1.275 -0.504
H6 1.979 -0.891 0.024
H7 1.980 0.890 0.024
H8 1.611 -0.001 -1.484
C9 1.492 -0.000 -0.392
H10 -0.210 2.160 -0.088
H11 -1.760 1.278 -0.177
H12 -0.692 1.337 -1.601
C13 -0.708 1.275 -0.504
H14 -0.901 0.000 1.811
O15 0.023 -0.000 1.478

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C12.18492.17242.18991.54152.16672.16672.17851.53452.17242.18492.18991.54152.03591.4907
H22.18491.78591.78111.10113.76524.32753.83483.50053.77152.55393.16232.77942.51402.7481
H32.17241.78591.78901.09762.53423.75773.15232.76744.32083.77153.84073.49612.95762.6783
H42.18991.78111.78901.09933.15863.83922.66532.83163.84073.16222.67332.83293.67023.4321
C51.54151.10111.09761.09932.76653.49242.82292.54573.49622.77942.83302.55002.64932.4675
H62.16673.76522.53423.15862.76651.78171.79001.09743.75774.32753.83923.49233.50512.5953
H72.16674.32753.75773.83923.49241.78171.79001.09742.53423.76523.15862.76643.50512.5953
H82.17853.83483.15232.66532.82291.79001.79001.09913.15243.83482.66532.82294.14353.3611
C91.53453.50052.76742.83162.54571.09741.09741.09912.76753.50052.83162.54573.25232.3775
H102.17243.77154.32083.84073.49623.75772.53423.15242.76751.78591.78901.09762.95772.6784
H112.18492.55393.77153.16222.77944.32753.76523.83483.50051.78591.78111.10112.51412.7481
H122.18993.16233.84072.67332.83303.83923.15862.66532.83161.78901.78111.09933.67023.4321
C131.54152.77943.49612.83292.55003.49232.76642.82292.54571.09761.10111.09932.64932.4675
H142.03592.51402.95763.67022.64933.50513.50514.14353.25232.95772.51413.67022.64930.9825
O151.49072.74812.67833.43212.46752.59532.59533.36112.37752.67842.74813.43212.46750.9825

picture of Ethanol, 1,1-dimethyl- state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C5 H2 110.436 C1 C5 H3 109.658
C1 C5 H4 110.936 C1 C9 H6 109.703
C1 C9 H7 109.703 C1 C9 H8 110.534
C1 C13 H10 109.661 C1 C13 H11 110.440
C1 C13 H12 110.939 C1 O15 H14 109.081
H2 C5 H3 108.636 H2 C5 H4 108.083
H3 C5 H4 109.037 C5 C1 C9 111.708
C5 C1 C13 111.612 C5 C1 O15 108.921
H6 C9 H7 108.542 H6 C9 H8 109.160
H7 C9 H8 109.163 C9 C1 C13 111.708
C9 C1 O15 103.601 H10 C13 H11 108.632
H10 C13 H12 109.033 H11 C13 H12 108.083
C13 C1 O15 108.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability