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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYPultrafine/aug-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 B3LYPultrafine/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at B3LYPultrafine/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at B3LYPultrafine/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYPultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-210.426198
Energy at 298.15K-210.435244
HF Energy-210.426198
Nuclear repulsion energy133.785725
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 B3LYPultrafine/aug-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 3725 3614 58.12      
2 A 3583 3477 4.07      
3 A 3495 3391 0.43      
4 A 3088 2996 39.71      
5 A 3078 2987 27.71      
6 A 2985 2896 82.71      
7 A 2962 2874 61.41      
8 A 1640 1592 27.76      
9 A 1488 1444 0.75      
10 A 1477 1434 5.74      
11 A 1427 1385 54.60      
12 A 1389 1348 15.12      
13 A 1351 1311 4.46      
14 A 1310 1272 3.25      
15 A 1242 1205 24.72      
16 A 1175 1140 7.31      
17 A 1105 1072 44.25      
18 A 1058 1027 48.15      
19 A 998 969 7.53      
20 A 914 887 49.27      
21 A 876 850 13.29      
22 A 806 782 86.73      
23 A 541 525 59.35      
24 A 513 497 66.77      
25 A 320 310 0.75      
26 A 259 251 10.96      
27 A 165 160 5.96      

Unscaled Zero Point Vibrational Energy (zpe) 21483.3 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 20847.4 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 B3LYPultrafine/aug-cc-pVDZ
ABC
0.48271 0.18344 0.15130

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.379 -0.563 0.120
C2 -0.639 0.646 -0.277
C3 0.783 0.557 0.273
O4 1.435 -0.626 -0.169
H5 -1.678 -0.508 1.091
H6 -2.214 -0.694 -0.442
H7 -1.107 1.589 0.062
H8 -0.595 0.666 -1.375
H9 1.383 1.408 -0.076
H10 0.756 0.595 1.380
H11 0.768 -1.328 -0.108

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47212.43912.82891.01791.01572.16992.08833.39892.73532.2903
C21.47211.52712.43532.06972.07451.10541.09902.17052.16622.4303
C32.43911.52711.42102.80363.32522.16312.15081.09861.10761.9233
O42.82892.43531.42103.36053.65993.37892.69182.03692.08520.9702
H51.01792.06972.80363.36051.63522.40472.93843.79552.68752.8456
H61.01572.07453.32523.65991.63522.58662.31104.18263.71473.0672
H72.16991.10542.16313.37892.40472.58661.78222.50022.48863.4716
H82.08831.09902.15082.69182.93842.31101.78222.48043.06872.7277
H93.39892.17051.09862.03693.79554.18262.50022.48041.78142.8049
H102.73532.16621.10762.08522.68753.71472.48863.06871.78142.4315
H112.29032.43031.92330.97022.84563.06723.47162.72772.80492.4315

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.817 N1 C2 H7 113.919
N1 C2 H8 107.744 C2 N1 H5 111.133
C2 N1 H6 111.677 C2 C3 O4 111.344
C2 C3 H9 110.449 C2 C3 H10 109.575
C3 C2 H7 109.466 C3 C2 H8 108.881
C3 O4 H11 105.539 O4 C3 H9 107.191
O4 C3 H10 110.497 H5 N1 H6 107.044
H7 C2 H8 107.899 H9 C3 H10 107.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.228      
2 C 1.040      
3 C 1.243      
4 O -0.477      
5 H -0.037      
6 H -0.081      
7 H -0.324      
8 H -0.463      
9 H -0.387      
10 H -0.409      
11 H 0.122      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.772 1.128 0.568 3.046
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.326 1.995 0.483
y 1.995 -26.101 -0.277
z 0.483 -0.277 -25.132
Traceless
 xyz
x -1.710 1.995 0.483
y 1.995 0.128 -0.277
z 0.483 -0.277 1.581
Polar
3z2-r23.163
x2-y2-1.225
xy1.995
xz0.483
yz-0.277


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.846 0.073 -0.001
y 0.073 6.562 0.074
z -0.001 0.074 5.887


<r2> (average value of r2) Å2
<r2> 88.593
(<r2>)1/2 9.412