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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYP/cc-pVTZ

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 B3LYP/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYP/cc-pVTZ
 hartrees
Energy at 0K-210.477119
Energy at 298.15K-210.486223
HF Energy-210.477119
Nuclear repulsion energy134.431990
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 B3LYP/cc-pVTZ
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 3716 3592 60.89      
2 A 3582 3463 2.74      
3 A 3500 3383 0.21      
4 A 3070 2968 44.09      
5 A 3061 2958 30.91      
6 A 2975 2876 80.85      
7 A 2942 2844 68.63      
8 A 1656 1601 26.36      
9 A 1514 1464 0.49      
10 A 1498 1448 5.26      
11 A 1441 1393 68.70      
12 A 1407 1360 8.50      
13 A 1372 1326 9.13      
14 A 1326 1282 2.32      
15 A 1253 1212 27.52      
16 A 1189 1149 9.46      
17 A 1102 1065 48.41      
18 A 1057 1022 41.25      
19 A 1004 971 8.49      
20 A 925 894 53.67      
21 A 873 844 13.17      
22 A 815 788 88.14      
23 A 557 539 99.08      
24 A 528 510 27.51      
25 A 322 311 0.58      
26 A 261 252 11.19      
27 A 178 172 6.42      

Unscaled Zero Point Vibrational Energy (zpe) 21562.1 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 20841.9 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 B3LYP/cc-pVTZ
ABC
0.48261 0.18678 0.15300

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.367 -0.561 0.120
C2 -0.635 0.652 -0.270
C3 0.789 0.557 0.266
O4 1.415 -0.635 -0.166
H5 -1.671 -0.507 1.085
H6 -2.193 -0.694 -0.447
H7 -1.101 1.584 0.073
H8 -0.598 0.680 -1.360
H9 1.387 1.395 -0.096
H10 0.771 0.615 1.364
H11 0.727 -1.314 -0.108

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46942.43262.79761.01311.01102.16282.07933.38442.73892.2365
C21.46941.52412.42342.06222.06631.09741.09112.16092.15622.3970
C32.43261.52411.41462.80293.31112.15952.14011.09101.10051.9087
O42.79762.42341.41463.33303.61973.36412.68532.03182.07850.9679
H51.01312.06222.80293.33301.62912.39272.92233.79012.70242.7976
H61.01102.06633.31113.61971.62912.57972.29484.15923.71213.0043
H72.16281.09742.15953.36412.39272.57971.76742.50052.47233.4314
H82.07931.09112.14012.68532.92232.29481.76742.45883.04962.7017
H93.38442.16091.09102.03183.79014.15922.50052.45881.76652.7877
H102.73892.15621.10052.07852.70243.71212.47233.04961.76652.4269
H112.23652.39701.90870.96792.79763.00433.43142.70172.78772.4269

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.691 N1 C2 H7 114.049
N1 C2 H8 107.680 C2 N1 H5 111.001
C2 N1 H6 111.479 C2 C3 O4 111.048
C2 C3 H9 110.346 C2 C3 H10 109.418
C3 C2 H7 109.857 C3 C2 H8 108.705
C3 O4 H11 104.925 O4 C3 H9 107.670
O4 C3 H10 110.850 H5 N1 H6 107.186
H7 C2 H8 107.720 H9 C3 H10 107.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.344      
2 C -0.103      
3 C 0.062      
4 O -0.371      
5 H 0.135      
6 H 0.141      
7 H 0.069      
8 H 0.093      
9 H 0.077      
10 H 0.040      
11 H 0.201      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.798 1.014 0.526 3.023
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.591 1.987 0.356
y 1.987 -25.637 -0.246
z 0.356 -0.246 -24.745
Traceless
 xyz
x -1.400 1.987 0.356
y 1.987 0.031 -0.246
z 0.356 -0.246 1.370
Polar
3z2-r22.739
x2-y2-0.954
xy1.987
xz0.356
yz-0.246


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.145 0.184 0.031
y 0.184 5.802 0.052
z 0.031 0.052 5.288


<r2> (average value of r2) Å2
<r2> 87.402
(<r2>)1/2 9.349