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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYP/6-31G

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/6-31G
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/6-31G
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYP/6-31G
 hartrees
Energy at 0K-210.317678
Energy at 298.15K-210.326789
HF Energy-210.317678
Nuclear repulsion energy133.683425
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/6-31G
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 3660 3521 3.60      
2 A 3542 3408 0.25      
3 A 3487 3354 42.26      
4 A 3118 3000 48.21      
5 A 3101 2983 28.48      
6 A 2995 2882 99.29      
7 A 2978 2865 63.73      
8 A 1708 1643 32.89      
9 A 1558 1499 0.30      
10 A 1539 1481 3.95      
11 A 1444 1389 72.73      
12 A 1431 1376 5.51      
13 A 1387 1334 12.78      
14 A 1339 1288 5.18      
15 A 1259 1211 26.47      
16 A 1191 1146 14.73      
17 A 1105 1063 17.30      
18 A 1044 1004 62.93      
19 A 1004 966 2.28      
20 A 895 861 19.52      
21 A 885 851 28.30      
22 A 705 678 265.17      
23 A 633 608 135.35      
24 A 546 526 18.53      
25 A 325 313 0.47      
26 A 268 257 10.41      
27 A 181 174 8.64      

Unscaled Zero Point Vibrational Energy (zpe) 21662.7 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 20839.6 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 B3LYP/6-31G
ABC
0.45892 0.19088 0.15295

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.358 -0.541 0.128
C2 -0.635 0.682 -0.260
C3 0.808 0.580 0.253
O4 1.381 -0.679 -0.161
H5 -1.659 -0.575 1.096
H6 -2.086 -0.840 -0.508
H7 -1.105 1.612 0.101
H8 -0.618 0.721 -1.354
H9 1.430 1.378 -0.163
H10 0.821 0.676 1.352
H11 0.639 -1.328 -0.090

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47252.44202.75731.01431.01182.16802.08243.39662.77922.1578
C21.47251.53512.43482.11362.11741.10251.09512.18132.17192.3867
C32.44201.53511.44422.85173.31222.17942.15291.09341.10331.9464
O42.75732.43481.44423.29103.48743.39122.71622.05752.10720.9881
H51.01432.11362.85173.29101.68072.46652.96103.86522.78902.6932
H61.01182.11743.31223.48741.68072.71032.30404.17113.76882.7998
H72.16801.10252.17943.39122.46652.71031.77392.55972.48053.4245
H82.08241.09512.15292.71622.96102.30401.77392.45833.06482.7167
H93.39662.18131.09342.05753.86524.17112.55972.45831.77712.8202
H102.77922.17191.10332.10722.78903.76882.48053.06481.77712.4754
H112.15782.38671.94640.98812.69322.79983.42452.71672.82022.4754

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.555 N1 C2 H7 113.920
N1 C2 H8 107.484 C2 N1 H5 115.168
C2 N1 H6 115.678 C2 C3 O4 109.576
C2 C3 H9 111.058 C2 C3 H10 109.725
C3 C2 H7 110.364 C3 C2 H8 108.722
C3 O4 H11 104.742 O4 C3 H9 107.548
O4 C3 H10 110.907 H5 N1 H6 112.099
H7 C2 H8 107.647 H9 C3 H10 108.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.726      
2 C -0.148      
3 C 0.012      
4 O -0.622      
5 H 0.291      
6 H 0.296      
7 H 0.119      
8 H 0.154      
9 H 0.141      
10 H 0.111      
11 H 0.370      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.512 1.069 0.570 3.715
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.976 3.244 0.600
y 3.244 -24.859 -0.314
z 0.600 -0.314 -24.195
Traceless
 xyz
x -2.449 3.244 0.600
y 3.244 0.727 -0.314
z 0.600 -0.314 1.722
Polar
3z2-r23.444
x2-y2-2.117
xy3.244
xz0.600
yz-0.314


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.921 0.325 -0.047
y 0.325 4.939 0.110
z -0.047 0.110 4.374


<r2> (average value of r2) Å2
<r2> 87.262
(<r2>)1/2 9.341