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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: M06-2X/cc-pVDZ

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/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at M06-2X/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at M06-2X/cc-pVDZ
 hartrees
Energy at 0K-210.303368
Energy at 298.15K-210.312667
HF Energy-210.303368
Nuclear repulsion energy134.930044
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/cc-pVDZ
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 3750 3750 89.98      
2 A 3589 3589 4.58      
3 A 3501 3501 0.97      
4 A 3113 3113 45.31      
5 A 3104 3104 32.05      
6 A 3028 3028 64.73      
7 A 2987 2987 78.80      
8 A 1633 1633 26.87      
9 A 1496 1496 0.15      
10 A 1477 1477 24.58      
11 A 1462 1462 77.13      
12 A 1405 1405 12.36      
13 A 1372 1372 0.53      
14 A 1323 1323 2.40      
15 A 1259 1259 20.91      
16 A 1200 1200 3.45      
17 A 1153 1153 77.93      
18 A 1100 1100 18.45      
19 A 1014 1014 12.78      
20 A 950 950 59.25      
21 A 905 905 7.77      
22 A 843 843 67.30      
23 A 612 612 122.89      
24 A 547 547 9.23      
25 A 338 338 1.06      
26 A 303 303 13.83      
27 A 210 210 5.52      

Unscaled Zero Point Vibrational Energy (zpe) 21836.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21836.0 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/cc-pVDZ
ABC
0.48105 0.19096 0.15591

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.344 -0.566 0.117
C2 -0.631 0.655 -0.271
C3 0.789 0.552 0.268
O4 1.393 -0.638 -0.170
H5 -1.620 -0.506 1.098
H6 -2.210 -0.658 -0.411
H7 -1.107 1.593 0.071
H8 -0.584 0.680 -1.370
H9 1.398 1.398 -0.085
H10 0.760 0.607 1.377
H11 0.678 -1.294 -0.123

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46582.41302.75271.02141.01882.17272.08343.37832.71842.1620
C21.46581.52322.40412.04912.05811.10611.10062.16882.15722.3529
C32.41301.52321.40392.75883.30482.17262.14181.10041.11051.8905
O42.75272.40411.40393.27133.61113.35942.66202.03752.08400.9722
H51.02142.04912.75883.27131.62832.39262.92783.75882.64172.7187
H61.01882.05813.30483.61111.62832.55312.31364.16523.69052.9710
H72.17271.10612.17263.35942.39262.55311.78462.51712.48263.4003
H82.08341.10062.14182.66202.92782.31361.78462.46883.05922.6545
H93.37832.16881.10042.03753.75884.16522.51712.46881.78022.7873
H102.71842.15721.11052.08402.64173.69052.48263.05921.78022.4234
H112.16202.35291.89050.97222.71872.97103.40032.65452.78732.4234

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.654 N1 C2 H7 114.578
N1 C2 H8 107.698 C2 N1 H5 109.653
C2 N1 H6 110.571 C2 C3 O4 110.371
C2 C3 H9 110.483 C2 C3 H10 108.976
C3 C2 H7 110.438 C3 C2 H8 108.354
C3 O4 H11 103.946 O4 C3 H9 108.294
O4 C3 H10 111.417 H5 N1 H6 105.905
H7 C2 H8 107.935 H9 C3 H10 107.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.241      
2 C -0.046      
3 C 0.126      
4 O -0.305      
5 H 0.098      
6 H 0.101      
7 H 0.024      
8 H 0.047      
9 H 0.033      
10 H 0.009      
11 H 0.153      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.861 0.987 0.566 3.079
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.841 1.913 0.191
y 1.913 -25.304 -0.289
z 0.191 -0.289 -24.429
Traceless
 xyz
x -0.975 1.913 0.191
y 1.913 -0.169 -0.289
z 0.191 -0.289 1.144
Polar
3z2-r22.287
x2-y2-0.537
xy1.913
xz0.191
yz-0.289


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.339 0.265 0.021
y 0.265 5.074 0.038
z 0.021 0.038 4.755


<r2> (average value of r2) Å2
<r2> 86.052
(<r2>)1/2 9.276