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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-232.788621
Energy at 298.15K-232.800132
HF Energy-232.153048
Nuclear repulsion energy200.350522
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 CID/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 3923 3624 17.36      
2 A 3258 3009 35.56      
3 A 3256 3008 55.46      
4 A 3249 3001 4.25      
5 A 3249 3001 1.46      
6 A 3231 2984 57.32      
7 A 3224 2978 2.63      
8 A 3171 2929 6.26      
9 A 3157 2916 31.34      
10 A 3151 2911 14.75      
11 A 1614 1491 7.24      
12 A 1603 1481 4.56      
13 A 1595 1474 2.18      
14 A 1583 1462 0.02      
15 A 1580 1460 0.06      
16 A 1571 1451 0.03      
17 A 1526 1410 4.40      
18 A 1512 1397 33.22      
19 A 1502 1387 17.71      
20 A 1455 1344 31.42      
21 A 1354 1251 22.02      
22 A 1348 1246 60.25      
23 A 1237 1142 65.05      
24 A 1112 1027 1.78      
25 A 1094 1010 13.39      
26 A 1017 939 31.37      
27 A 1014 937 0.00      
28 A 990 915 0.11      
29 A 977 903 0.02      
30 A 795 734 2.53      
31 A 491 453 13.17      
32 A 485 448 10.07      
33 A 436 403 0.52      
34 A 361 333 21.38      
35 A 358 331 1.48      
36 A 336 310 105.26      
37 A 296 273 0.05      
38 A 287 265 2.32      
39 A 230 213 2.97      

Unscaled Zero Point Vibrational Energy (zpe) 31314.0 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 28924.7 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 CID/6-31G*
ABC
0.15878 0.15801 0.15152

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.005 0.000 0.014
H2 1.733 1.270 -0.218
H3 0.203 2.142 -0.098
H4 0.637 1.308 -1.597
C5 0.682 1.256 -0.510
H6 -1.966 0.882 0.069
H7 -1.966 -0.882 0.069
H8 -1.618 -0.000 -1.426
C9 -1.481 -0.000 -0.346
H10 0.203 -2.142 -0.098
H11 1.733 -1.270 -0.218
H12 0.638 -1.308 -1.597
C13 0.682 -1.256 -0.510
H14 0.943 0.000 1.720
O15 0.024 0.000 1.438

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C12.16532.15512.17261.52452.15032.15032.16201.51922.15512.16532.17261.52451.95211.4246
H22.16531.76561.76171.09133.73024.28873.78143.45833.74142.53973.12192.75142.44872.6979
H32.15511.76561.76981.08822.51373.72473.10892.73594.28423.74143.78643.45622.90602.6424
H42.17261.76171.76981.08933.11993.78752.61242.78653.78643.12182.61542.78503.57933.3619
C51.52451.09131.08821.08932.73573.45162.77552.50643.45622.75142.78502.51192.57332.4098
H62.15033.73022.51373.11992.73571.76331.77001.08813.72474.28873.78753.45163.45922.5714
H72.15034.28873.72473.78753.45161.76331.77001.08812.51373.73023.11992.73573.45922.5715
H82.16203.78143.10892.61242.77551.77001.77001.08893.10893.78142.61242.77554.05683.3016
C91.51923.45832.73592.78652.50641.08811.08811.08892.73593.45832.78652.50643.18522.3342
H102.15513.74144.28423.78643.45623.72472.51373.10892.73591.76561.76981.08822.90602.6424
H112.16532.53973.74143.12182.75144.28873.73023.78143.45831.76561.76171.09132.44872.6979
H122.17263.12193.78642.61542.78503.78753.11992.61242.78651.76981.76171.08933.57933.3619
C131.52452.75143.45622.78502.51193.45162.73572.77552.50641.08821.09131.08932.57332.4098
H141.95212.44872.90603.57932.57333.45923.45924.05683.18522.90602.44873.57932.57330.9613
O151.42462.69792.64243.36192.40982.57142.57153.30162.33422.64242.69793.36192.40980.9613

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 110.648 C1 C5 H3 110.020
C1 C5 H4 111.352 C1 C9 H6 110.026
C1 C9 H7 110.026 C1 C9 H8 110.908
C1 C13 H10 110.020 C1 C13 H11 110.648
C1 C13 H12 111.352 C1 O15 H14 108.234
H2 C5 H3 108.208 H2 C5 H4 107.786
H3 C5 H4 108.733 C5 C1 C9 110.869
C5 C1 C13 110.940 C5 C1 O15 109.552
H6 C9 H7 108.246 H6 C9 H8 108.787
H7 C9 H8 108.787 C9 C1 C13 110.869
C9 C1 O15 104.878 H10 C13 H11 108.208
H10 C13 H12 108.734 H11 C13 H12 107.786
C13 C1 O15 109.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability