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

using model chemistry: MP2=FULL/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=FULL/6-31G**
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-232.970917
Energy at 298.15K-232.982330
HF Energy-232.173068
Nuclear repulsion energy200.191848
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
(Å4/u)		 Dep P Dep U
1 A 3862 3608 10.42      
2 A 3240 3027 28.06      
3 A 3239 3026 43.40      
4 A 3233 3021 1.59      
5 A 3233 3021 4.29      
6 A 3214 3003 49.66      
7 A 3208 2998 1.58      
8 A 3134 2928 8.52      
9 A 3120 2915 22.37      
10 A 3116 2912 13.77      
11 A 1578 1474 6.63      
12 A 1566 1464 4.01      
13 A 1560 1458 2.04      
14 A 1547 1445 0.00      
15 A 1544 1442 0.02      
16 A 1536 1435 0.01      
17 A 1476 1379 2.78      
18 A 1458 1362 24.88      
19 A 1449 1354 13.55      
20 A 1407 1315 22.83      
21 A 1318 1231 19.70      
22 A 1296 1211 41.03      
23 A 1196 1117 63.43      
24 A 1083 1012 1.39      
25 A 1063 994 11.66      
26 A 987 923 0.00      
27 A 977 913 32.23      
28 A 966 902 3.28      
29 A 952 890 0.01      
30 A 776 725 2.81      
31 A 476 445 13.75      
32 A 470 439 9.85      
33 A 422 394 0.39      
34 A 353 330 31.38      
35 A 350 327 1.38      
36 A 333 311 80.83      
37 A 296 277 0.03      
38 A 286 267 2.24      
39 A 228 213 2.77      

Unscaled Zero Point Vibrational Energy (zpe) 30771.5 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 28752.9 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
0.15844 0.15751 0.15166

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.005 -0.000 0.010
H2 1.735 1.265 -0.201
H3 0.204 2.139 -0.095
H4 0.654 1.307 -1.592
C5 0.688 1.255 -0.505
H6 -1.962 0.882 0.049
H7 -1.962 -0.883 0.049
H8 -1.600 -0.000 -1.443
C9 -1.476 -0.000 -0.362
H10 0.204 -2.139 -0.095
H11 1.735 -1.264 -0.201
H12 0.654 -1.307 -1.592
C13 0.688 -1.255 -0.505
H14 0.931 0.000 1.721
O15 0.005 0.000 1.446

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C12.16132.15192.17021.52322.14722.14722.15851.51792.15192.16132.17021.52321.94981.4360
H22.16131.76681.76211.09073.72524.28263.77723.45523.73372.52893.11682.74552.43742.7032
H32.15191.76681.77081.08782.50803.72033.10602.73304.27823.73373.78383.45292.89892.6443
H42.17021.76211.77081.08903.11693.78522.60992.78553.78373.11682.61352.78323.57233.3706
C51.52321.09071.08781.08902.73233.44902.77322.50573.45292.74552.78322.51022.56692.4184
H62.14723.72522.50803.11692.73231.76491.77071.08773.72034.28263.78523.44903.45602.5693
H72.14724.28263.72033.78523.44901.76491.77071.08772.50803.72523.11692.73233.45602.5693
H82.15853.77723.10602.60992.77321.77071.77071.08843.10603.77722.60992.77324.05223.3057
C91.51793.45522.73302.78552.50571.08771.08771.08842.73303.45522.78552.50573.18342.3377
H102.15193.73374.27823.78373.45293.72032.50803.10602.73301.76681.77081.08782.89902.6443
H112.16132.52893.73373.11682.74554.28263.72523.77723.45521.76681.76211.09072.43752.7032
H122.17023.11683.78382.61352.78323.78523.11692.60992.78551.77081.76211.08903.57233.3706
C131.52322.74553.45292.78322.51023.44902.73232.77322.50571.08781.09071.08902.56692.4184
H141.94982.43742.89893.57232.56693.45603.45604.05223.18342.89902.43753.57232.56690.9657
O151.43602.70322.64433.37062.41842.56932.56933.30572.33772.64432.70323.37062.41840.9657

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 110.457 C1 C5 H3 109.883
C1 C5 H4 111.270 C1 C9 H6 109.886
C1 C9 H7 109.886 C1 C9 H8 110.744
C1 C13 H10 109.883 C1 C13 H11 110.459
C1 C13 H12 111.271 C1 O15 H14 106.913
H2 C5 H3 108.394 H2 C5 H4 107.884
H3 C5 H4 108.877 C5 C1 C9 110.957
C5 C1 C13 110.970 C5 C1 O15 109.582
H6 C9 H7 108.439 H6 C9 H8 108.919
H7 C9 H8 108.920 C9 C1 C13 110.957
C9 C1 O15 104.596 H10 C13 H11 108.393
H10 C13 H12 108.875 H11 C13 H12 107.883
C13 C1 O15 109.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability