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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-43.808454
Energy at 298.15K-43.819527
HF Energy-43.365712
Nuclear repulsion energy112.685955
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/CEP-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 3652 3529 6.34      
2 A 3155 3049 56.63      
3 A 3149 3043 101.00      
4 A 3142 3036 8.09      
5 A 3141 3035 15.26      
6 A 3123 3018 98.48      
7 A 3116 3011 2.34      
8 A 3037 2935 24.55      
9 A 3022 2921 42.13      
10 A 3019 2918 29.71      
11 A 1539 1487 15.35      
12 A 1529 1477 5.80      
13 A 1524 1473 2.98      
14 A 1515 1464 0.58      
15 A 1511 1460 0.38      
16 A 1503 1452 0.10      
17 A 1462 1412 4.01      
18 A 1440 1391 21.55      
19 A 1437 1389 15.75      
20 A 1378 1331 24.13      
21 A 1302 1258 34.89      
22 A 1258 1216 37.70      
23 A 1163 1124 60.74      
24 A 1073 1037 2.28      
25 A 1052 1017 19.60      
26 A 989 955 0.00      
27 A 954 922 0.86      
28 A 939 908 0.07      
29 A 892 862 35.25      
30 A 723 699 7.71      
31 A 445 430 9.75      
32 A 440 426 12.67      
33 A 409 395 0.80      
34 A 333 322 26.77      
35 A 331 320 2.34      
36 A 311 301 131.92      
37 A 268 259 0.07      
38 A 247 238 6.77      
39 A 193 186 3.41      

Unscaled Zero Point Vibrational Energy (zpe) 29857.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 28851.4 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/CEP-31G
ABC
0.14860 0.14756 0.14274

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.004 0.000 -0.014
H2 -1.787 -1.299 -0.153
H3 -0.217 -2.191 -0.092
H4 -0.729 -1.353 -1.611
C5 -0.729 -1.295 -0.500
H6 2.007 -0.901 -0.008
H7 2.007 0.901 -0.008
H8 1.609 -0.000 -1.527
C9 1.507 -0.000 -0.420
H10 -0.217 2.191 -0.092
H11 -1.787 1.299 -0.153
H12 -0.729 1.353 -1.611
C13 -0.729 1.295 -0.500
H14 -0.872 0.000 1.862
O15 0.050 -0.000 1.500

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C12.21742.20362.21781.56552.19602.19602.20561.55702.20362.21742.21781.56552.07061.5146
H22.21741.80661.80191.11343.81764.38833.88733.55153.82772.59873.20622.82312.56682.7921
H32.20361.80661.80861.10972.57253.80983.19302.80764.38213.82773.88983.54693.00792.7213
H42.21781.80191.80861.11243.20293.89042.70322.87263.88983.20622.70632.87163.73003.4805
C51.56551.11341.10971.11242.80763.54252.86352.58563.54692.82312.87172.58992.69762.5066
H62.19603.81762.57253.20292.80761.80201.80981.10933.80974.38833.89043.54253.54902.6297
H72.19604.38833.80983.89043.54251.80201.80981.10932.57253.81763.20282.80753.54912.6298
H82.20563.88733.19302.70322.86351.80981.80981.11163.19313.88742.70322.86354.20003.4047
C91.55703.55152.80762.87262.58561.10931.10931.11162.80763.55162.87262.58563.29652.4102
H102.20363.82774.38213.88983.54693.80972.57253.19312.80761.80651.80861.10973.00792.7214
H112.21742.59873.82773.20622.82314.38833.81763.88743.55161.80651.80191.11342.56682.7921
H122.21783.20623.88982.70632.87173.89043.20282.70322.87261.80861.80191.11243.73003.4805
C131.56552.82313.54692.87162.58993.54252.80752.86352.58561.10971.11341.11242.69762.5066
H142.07062.56683.00793.73002.69763.54903.54914.20003.29653.00792.56683.73002.69760.9902
O151.51462.79212.72133.48052.50662.62972.62983.40472.41022.72142.79213.48052.50660.9902

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 110.592 C1 C5 H3 109.738
C1 C5 H4 110.687 C1 C9 H6 109.753
C1 C9 H7 109.754 C1 C9 H8 110.370
C1 C13 H10 109.739 C1 C13 H11 110.593
C1 C13 H12 110.688 C1 O15 H14 109.737
H2 C5 H3 108.703 H2 C5 H4 108.103
H3 C5 H4 108.965 C5 C1 C9 111.800
C5 C1 C13 111.621 C5 C1 O15 108.927
H6 C9 H7 108.627 H6 C9 H8 109.153
H7 C9 H8 109.153 C9 C1 C13 111.800
C9 C1 O15 103.376 H10 C13 H11 108.702
H10 C13 H12 108.964 H11 C13 H12 108.103
C13 C1 O15 108.928
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability