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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-209.191481
Energy at 298.15K-209.200754
HF Energy-209.191481
Nuclear repulsion energy135.157603
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 HF/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 4127 3756 69.36      
2 A 3809 3466 3.96      
3 A 3727 3392 1.01      
4 A 3214 2925 66.34      
5 A 3200 2913 44.99      
6 A 3123 2842 96.77      
7 A 3105 2826 61.29      
8 A 1792 1631 32.79      
9 A 1640 1492 0.50      
10 A 1623 1477 3.96      
11 A 1573 1432 49.76      
12 A 1535 1397 23.85      
13 A 1485 1352 15.38      
14 A 1437 1308 2.97      
15 A 1357 1235 34.24      
16 A 1281 1166 9.89      
17 A 1216 1107 87.78      
18 A 1152 1049 26.48      
19 A 1087 989 17.92      
20 A 1008 917 58.32      
21 A 934 850 25.21      
22 A 890 810 87.81      
23 A 568 517 28.88      
24 A 490 446 132.34      
25 A 342 311 1.97      
26 A 273 248 10.57      
27 A 190 173 5.36      

Unscaled Zero Point Vibrational Energy (zpe) 23089.1 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 21013.4 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 HF/cc-pVTZ
ABC
0.50427 0.18269 0.15265

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.391 -0.552 0.118
C2 -0.634 0.627 -0.279
C3 0.775 0.540 0.278
O4 1.440 -0.600 -0.171
H5 -1.669 -0.500 1.076
H6 -2.218 -0.661 -0.428
H7 -1.091 1.562 0.040
H8 -0.579 0.642 -1.361
H9 1.352 1.398 -0.039
H10 0.736 0.557 1.368
H11 0.841 -1.326 -0.108

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45682.43122.84660.99850.99682.13712.06743.37012.70582.3734
C21.45681.51762.41232.04402.04701.08901.08322.14422.14382.4528
C32.43121.51761.39432.77283.30132.14122.12851.08241.09021.9059
O42.84662.41231.39433.35113.66783.33592.65222.00492.05020.9426
H50.99852.04402.77283.35111.60912.37892.90363.73832.64372.8953
H60.99682.04703.30133.66781.60912.53572.29244.14003.66593.1470
H72.13711.08902.14123.33592.37892.53571.75302.45032.47253.4777
H82.06741.08322.12852.65222.90362.29241.75302.45933.03042.7304
H93.37012.14421.08242.00493.73834.14002.45032.45931.75112.7722
H102.70582.14381.09022.05022.64373.66592.47253.03041.75112.3947
H112.37342.45281.90590.94262.89533.14703.47772.73042.77222.3947

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 109.628 N1 C2 H7 113.375
N1 C2 H8 108.058 C2 N1 H5 111.334
C2 N1 H6 111.708 C2 C3 O4 111.800
C2 C3 H9 109.982 C2 C3 H10 109.489
C3 C2 H7 109.357 C3 C2 H8 108.692
C3 O4 H11 107.720 O4 C3 H9 107.426
O4 C3 H10 110.619 H5 N1 H6 107.501
H7 C2 H8 107.610 H9 C3 H10 107.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.411      
2 C -0.078      
3 C 0.086      
4 O -0.424      
5 H 0.149      
6 H 0.155      
7 H 0.072      
8 H 0.096      
9 H 0.084      
10 H 0.042      
11 H 0.228      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.714 1.009 0.628 2.963
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.703 1.520 0.487
y 1.520 -25.147 -0.263
z 0.487 -0.263 -24.403
Traceless
 xyz
x -1.928 1.520 0.487
y 1.520 0.407 -0.263
z 0.487 -0.263 1.522
Polar
3z2-r23.043
x2-y2-1.557
xy1.520
xz0.487
yz-0.263


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.492 0.222 0.017
y 0.222 5.276 0.017
z 0.017 0.017 4.895


<r2> (average value of r2) Å2
<r2> 87.371
(<r2>)1/2 9.347