return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/6-31+G**

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-232.986655
Energy at 298.15K-232.997966
HF Energy-232.178793
Nuclear repulsion energy199.930946
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/6-31+G**
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 3846 3612 15.41      
2 A 3229 3032 27.44      
3 A 3226 3030 42.91      
4 A 3221 3025 5.73      
5 A 3221 3025 1.97      
6 A 3203 3008 51.89      
7 A 3197 3003 1.45      
8 A 3122 2932 11.69      
9 A 3109 2920 28.28      
10 A 3105 2917 19.23      
11 A 1561 1466 10.84      
12 A 1551 1456 5.39      
13 A 1544 1450 4.30      
14 A 1530 1437 0.03      
15 A 1527 1434 0.04      
16 A 1519 1426 0.05      
17 A 1467 1377 4.45      
18 A 1446 1358 25.74      
19 A 1439 1351 19.46      
20 A 1387 1303 18.68      
21 A 1309 1229 15.57      
22 A 1274 1197 42.33      
23 A 1177 1105 55.83      
24 A 1077 1012 1.24      
25 A 1057 993 14.09      
26 A 985 925 0.00      
27 A 965 906 9.10      
28 A 957 899 35.15      
29 A 948 891 0.00      
30 A 771 725 4.30      
31 A 472 444 11.48      
32 A 468 439 11.07      
33 A 425 399 0.19      
34 A 350 329 1.31      
35 A 350 328 8.82      
36 A 298 280 54.94      
37 A 293 275 0.04      
38 A 266 250 52.89      
39 A 215 202 10.50      

Unscaled Zero Point Vibrational Energy (zpe) 30551.8 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 28694.3 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/6-31+G**
ABC
0.15796 0.15695 0.15154

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.005 0.000 0.007
H2 -1.737 -1.266 -0.203
H3 -0.202 -2.141 -0.100
H4 -0.654 -1.301 -1.595
C5 -0.689 -1.255 -0.506
H6 1.963 -0.884 0.048
H7 1.963 0.884 0.048
H8 1.599 -0.000 -1.444
C9 1.477 -0.000 -0.362
H10 -0.202 2.141 -0.100
H11 -1.736 1.266 -0.203
H12 -0.653 1.301 -1.595
C13 -0.688 1.255 -0.506
H14 -0.927 0.000 1.744
O15 -0.006 -0.000 1.450

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C12.16332.15342.16651.52332.14862.14862.15641.51792.15342.16332.16651.52331.97081.4430
H22.16331.76921.76401.09133.72764.28613.77803.45783.73782.53213.11482.74742.45902.7078
H32.15341.76921.77241.08852.50783.72243.10392.73334.28143.73783.77953.45462.91712.6507
H42.16651.76401.77241.09003.11753.78402.60612.78453.77953.11482.60272.77903.59363.3743
C51.52331.09131.08851.09002.73403.45142.77312.50733.45472.74752.77902.51082.58762.4229
H62.14863.72762.50783.11752.73401.76751.77201.08853.72244.28613.78403.45143.46562.5734
H72.14864.28613.72243.78403.45141.76751.77201.08852.50783.72763.11742.73403.46572.5735
H82.15643.77803.10392.60612.77311.77201.77201.08943.10393.77802.60612.77314.06813.3099
C91.51793.45782.73332.78452.50731.08851.08851.08942.73333.45782.78452.50733.19622.3415
H102.15343.73784.28143.77953.45473.72242.50783.10392.73331.76921.77241.08862.91722.6507
H112.16332.53213.73783.11482.74754.28613.72763.77803.45781.76921.76401.09132.45902.7078
H122.16653.11483.77952.60272.77903.78403.11742.60612.78451.77241.76401.09003.59363.3743
C131.52332.74743.45462.77902.51083.45142.73402.77312.50731.08861.09131.09002.58762.4229
H141.97082.45902.91713.59362.58763.46563.46574.06813.19622.91722.45903.59362.58760.9674
O151.44302.70782.65073.37432.42292.57342.57353.30992.34152.65072.70783.37432.42290.9674

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 110.576 C1 C5 H3 109.951
C1 C5 H4 110.908 C1 C9 H6 109.951
C1 C9 H7 109.951 C1 C9 H8 110.522
C1 C13 H10 109.952 C1 C13 H11 110.578
C1 C13 H12 110.909 C1 O15 H14 108.069
H2 C5 H3 108.513 H2 C5 H4 107.936
H3 C5 H4 108.889 C5 C1 C9 111.065
C5 C1 C13 111.000 C5 C1 O15 109.503
H6 C9 H7 108.561 H6 C9 H8 108.907
H7 C9 H8 108.909 C9 C1 C13 111.065
C9 C1 O15 104.494 H10 C13 H11 108.511
H10 C13 H12 108.887 H11 C13 H12 107.937
C13 C1 O15 109.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability