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 HOCH2CH2NH2 (monoethanolamine)

using model chemistry: M06-2X/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 3 yes C1 OH in 1A

Conformer 1 (CS)

Jump to S1C2 S1C3
Vibrational Frequencies calculated at M06-2X/6-31+G**
Rotational Constants (cm-1) from geometry optimized at M06-2X/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at M06-2X/6-31+G**
Rotational Constants (cm-1) from geometry optimized at M06-2X/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-210.306353
Energy at 298.15K-210.315560
HF Energy-210.306353
Nuclear repulsion energy134.660571
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 M06-2X/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 3810 3628 81.74      
2 A 3644 3470 10.26      
3 A 3548 3379 1.68      
4 A 3126 2976 38.21      
5 A 3115 2966 29.63      
6 A 3038 2893 65.73      
7 A 3008 2864 67.32      
8 A 1663 1583 44.01      
9 A 1519 1446 1.39      
10 A 1503 1431 4.58      
11 A 1447 1378 62.65      
12 A 1404 1337 16.23      
13 A 1372 1306 5.13      
14 A 1328 1265 3.43      
15 A 1255 1195 26.37      
16 A 1195 1138 2.67      
17 A 1147 1092 80.23      
18 A 1096 1044 33.00      
19 A 1006 958 7.75      
20 A 934 890 64.20      
21 A 898 855 10.70      
22 A 827 788 110.79      
23 A 576 548 139.83      
24 A 536 510 24.11      
25 A 337 321 0.73      
26 A 289 275 10.47      
27 A 198 188 4.88      

Unscaled Zero Point Vibrational Energy (zpe) 21908.2 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 20861.0 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 M06-2X/6-31+G**
ABC
0.48322 0.18799 0.15434

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.360 -0.557 0.122
C2 -0.633 0.652 -0.276
C3 0.786 0.553 0.272
O4 1.408 -0.630 -0.170
H5 -1.658 -0.506 1.092
H6 -2.186 -0.709 -0.445
H7 -1.103 1.588 0.061
H8 -0.586 0.670 -1.369
H9 1.391 1.396 -0.075
H10 0.755 0.591 1.374
H11 0.730 -1.321 -0.110

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46572.42072.78471.01551.01332.16112.08073.37982.71272.2375
C21.46571.52422.41342.06422.07181.09971.09452.16642.15682.4040
C32.42071.52421.40832.78663.30722.16382.14121.09381.10301.9133
O42.78472.41341.40833.31753.60533.35862.66522.02842.07380.9695
H51.01552.06422.78663.31751.63802.39912.93073.77822.66552.7944
H61.01332.07183.30723.60531.63802.58972.30594.16713.69442.9980
H72.16111.09972.16383.35862.39912.58971.77632.50552.48373.4423
H82.08071.09452.14122.66522.93072.30591.77632.47173.05362.6979
H93.37982.16641.09382.02843.77824.16712.50552.47171.77472.7960
H102.71272.15681.10302.07382.66553.69442.48373.05361.77472.4201
H112.23752.40401.91330.96952.79442.99803.44232.69792.79602.4201

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.103 N1 C2 H7 114.022
N1 C2 H8 107.838 C2 N1 H5 111.295
C2 N1 H6 112.094 C2 C3 O4 110.703
C2 C3 H9 110.609 C2 C3 H10 109.308
C3 C2 H7 110.048 C3 C2 H8 108.592
C3 O4 H11 105.666 O4 C3 H9 107.658
O4 C3 H10 110.742 H5 N1 H6 107.678
H7 C2 H8 108.100 H9 C3 H10 107.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.729      
2 C -0.285      
3 C -0.032      
4 O -0.540      
5 H 0.308      
6 H 0.310      
7 H 0.141      
8 H 0.168      
9 H 0.150      
10 H 0.123      
11 H 0.386      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.048 1.224 0.624 3.343
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.187 2.216 0.546
y 2.216 -25.859 -0.275
z 0.546 -0.275 -24.905
Traceless
 xyz
x -1.805 2.216 0.546
y 2.216 0.187 -0.275
z 0.546 -0.275 1.618
Polar
3z2-r23.237
x2-y2-1.328
xy2.216
xz0.546
yz-0.275


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.862 0.122 0.002
y 0.122 5.746 0.063
z 0.002 0.063 5.254


<r2> (average value of r2) Å2
<r2> 87.195
(<r2>)1/2 9.338