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

using model chemistry: MP2/3-21G*

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 MP2/3-21G*
Rotational Constants (cm-1) from geometry optimized at MP2/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-231.362519
Energy at 298.15K-231.373832
HF Energy-230.871291
Nuclear repulsion energy197.357092
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 MP2/3-21G*
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 3480 3311 2.48      
2 A 3177 3023 42.07      
3 A 3176 3021 27.92      
4 A 3170 3016 0.80      
5 A 3170 3016 1.41      
6 A 3149 2996 41.63      
7 A 3143 2990 3.41      
8 A 3092 2942 7.27      
9 A 3076 2926 22.78      
10 A 3072 2922 10.28      
11 A 1615 1537 11.39      
12 A 1602 1524 7.43      
13 A 1599 1521 3.50      
14 A 1589 1511 0.19      
15 A 1586 1509 0.01      
16 A 1578 1501 0.05      
17 A 1500 1427 2.54      
18 A 1474 1402 15.39      
19 A 1474 1402 12.76      
20 A 1421 1352 24.72      
21 A 1309 1245 27.74      
22 A 1299 1236 30.12      
23 A 1201 1142 52.95      
24 A 1102 1049 1.81      
25 A 1082 1030 13.12      
26 A 1021 972 0.01      
27 A 953 907 0.52      
28 A 940 894 0.45      
29 A 932 886 30.49      
30 A 730 695 2.19      
31 A 448 426 10.28      
32 A 444 423 9.85      
33 A 403 383 0.60      
34 A 352 335 116.03      
35 A 346 329 2.90      
36 A 340 324 14.28      
37 A 282 268 0.05      
38 A 274 260 0.34      
39 A 231 220 1.99      

Unscaled Zero Point Vibrational Energy (zpe) 30415.8 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 28934.6 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 MP2/3-21G*
ABC
0.15376 0.15246 0.14776

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.001 0.000 -0.003
H2 -1.767 -1.266 -0.145
H3 -0.221 -2.151 -0.070
H4 -0.715 -1.329 -1.579
C5 -0.723 -1.272 -0.486
H6 1.968 -0.890 -0.029
H7 1.968 0.888 -0.029
H8 1.555 -0.001 -1.526
C9 1.475 -0.001 -0.434
H10 -0.220 2.151 -0.070
H11 -1.766 1.268 -0.145
H12 -0.714 1.330 -1.579
C13 -0.722 1.273 -0.486
H14 -0.865 0.000 1.805
O15 0.074 0.000 1.478

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C12.17942.16362.18321.54182.15852.15842.17601.53592.16362.17942.18321.54182.00441.4820
H22.17941.78231.77961.09773.75524.31353.81393.49243.75222.53413.14752.76662.49342.7613
H32.16361.78231.78781.09432.52673.74603.14632.76324.30223.75223.82593.48512.92552.6664
H42.18321.77961.78781.09483.12983.81092.63152.80643.82593.14752.65942.82253.63893.4256
C51.54181.09771.09431.09482.75633.48162.80912.54053.48512.76662.82252.54492.62422.4719
H62.15853.75522.52673.12982.75631.77771.78911.09413.74604.31353.81093.48153.49022.5781
H72.15844.31353.74603.81093.48161.77771.78911.09412.52673.75523.12982.75633.49012.5781
H82.17603.81393.14632.63152.80911.78911.78911.09453.14633.81392.63152.80904.11733.3487
C91.53593.49242.76322.80642.54051.09411.09411.09452.76323.49242.80642.54053.23912.3703
H102.16363.75224.30223.82593.48513.74602.52673.14632.76321.78231.78781.09432.92552.6664
H112.17942.53413.75223.14752.76664.31353.75523.81393.49241.78231.77961.09772.49342.7613
H122.18323.14753.82592.65942.82253.81093.12982.63152.80641.78781.77961.09483.63893.4256
C131.54182.76663.48512.82252.54493.48152.75632.80902.54051.09431.09771.09482.62422.4718
H142.00442.49342.92553.63892.62423.49023.49014.11733.23912.92552.49343.63892.62420.9950
O151.48202.76132.66643.42562.47192.57812.57813.34872.37032.66642.76133.42562.47180.9950

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 110.177 C1 C5 H3 109.142
C1 C5 H4 110.654 C1 C9 H6 109.156
C1 C9 H7 109.156 C1 C9 H8 110.512
C1 C13 H10 109.142 C1 C13 H11 110.181
C1 C13 H12 110.656 C1 O15 H14 106.370
H2 C5 H3 108.804 H2 C5 H4 108.523
H3 C5 H4 109.512 C5 C1 C9 111.266
C5 C1 C13 111.237 C5 C1 O15 109.646
H6 C9 H7 108.663 H6 C9 H8 109.661
H7 C9 H8 109.663 C9 C1 C13 111.266
C9 C1 O15 103.498 H10 C13 H11 108.800
H10 C13 H12 109.510 H11 C13 H12 108.523
C13 C1 O15 109.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability