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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/LANL2DZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/LANL2DZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/LANL2DZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-210.362715
Energy at 298.15K-210.371712
HF Energy-210.362715
Nuclear repulsion energy132.937876
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/LANL2DZ
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 3671 3529 4.48      
2 A 3565 3427 35.19      
3 A 3547 3409 2.01      
4 A 3132 3010 58.54      
5 A 3112 2991 38.47      
6 A 3013 2896 121.69      
7 A 2998 2882 57.62      
8 A 1685 1620 43.61      
9 A 1527 1468 2.20      
10 A 1513 1454 7.08      
11 A 1428 1372 46.41      
12 A 1411 1356 4.51      
13 A 1358 1306 17.55      
14 A 1317 1266 4.89      
15 A 1240 1191 32.67      
16 A 1178 1132 15.13      
17 A 1112 1069 20.54      
18 A 1044 1003 73.24      
19 A 991 952 2.49      
20 A 886 852 15.66      
21 A 880 845 27.54      
22 A 699 671 268.00      
23 A 612 588 151.00      
24 A 533 512 21.37      
25 A 314 302 0.57      
26 A 257 247 10.67      
27 A 158 152 7.40      

Unscaled Zero Point Vibrational Energy (zpe) 21589.1 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20751.5 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/LANL2DZ
ABC
0.45707 0.18718 0.15065

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.372 -0.547 0.128
C2 -0.642 0.681 -0.263
C3 0.806 0.584 0.258
O4 1.401 -0.674 -0.162
H5 -1.655 -0.585 1.104
H6 -2.117 -0.830 -0.501
H7 -1.111 1.613 0.096
H8 -0.620 0.717 -1.359
H9 1.424 1.388 -0.156
H10 0.816 0.667 1.359
H11 0.675 -1.342 -0.109

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.48062.45722.79061.01751.01552.17562.09133.41152.78832.2084
C21.48061.54222.45322.12102.12481.10401.09682.18622.18142.4184
C32.45721.54221.45312.85283.33472.18242.16081.09511.10421.9647
O42.79062.45321.45313.30913.53783.40702.73012.06172.11030.9881
H51.01752.12102.85283.30911.68842.47842.97243.86752.78152.7338
H61.01552.12483.33473.53781.68842.70852.31754.19253.78202.8655
H72.17561.10402.18243.40702.47842.70851.77822.55782.49123.4590
H82.09131.09682.16082.73012.97242.31751.77822.46543.07512.7350
H93.41152.18621.09512.06173.86754.19252.55782.46541.78432.8309
H102.78832.18141.10422.11032.78153.78202.49123.07511.78432.4920
H112.20842.41841.96470.98812.73382.86553.45902.73502.83092.4920

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.742 N1 C2 H7 113.854
N1 C2 H8 107.531 C2 N1 H5 114.949
C2 N1 H6 115.435 C2 C3 O4 109.934
C2 C3 H9 110.841 C2 C3 H10 109.930
C3 C2 H7 110.023 C3 C2 H8 108.757
C3 O4 H11 105.596 O4 C3 H9 107.169
O4 C3 H10 110.477 H5 N1 H6 112.300
H7 C2 H8 107.797 H9 C3 H10 108.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.631      
2 C -0.346      
3 C -0.215      
4 O -0.489      
5 H 0.276      
6 H 0.290      
7 H 0.181      
8 H 0.210      
9 H 0.195      
10 H 0.166      
11 H 0.363      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.572 1.212 0.621 3.822
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.468 3.309 0.661
y 3.309 -24.622 -0.246
z 0.661 -0.246 -23.976
Traceless
 xyz
x -3.169 3.309 0.661
y 3.309 1.101 -0.246
z 0.661 -0.246 2.069
Polar
3z2-r24.137
x2-y2-2.847
xy3.309
xz0.661
yz-0.246


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.944 0.312 0.016
y 0.312 4.843 0.079
z 0.016 0.079 4.264


<r2> (average value of r2) Å2
<r2> 88.288
(<r2>)1/2 9.396