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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: mPW1PW91/3-21G*

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 mPW1PW91/3-21G*
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at mPW1PW91/3-21G*
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at mPW1PW91/3-21G*
 hartrees
Energy at 0K-209.171478
Energy at 298.15K-209.180837
HF Energy-209.171478
Nuclear repulsion energy134.824769
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 mPW1PW91/3-21G*
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 3584 3403 4.92      
2 A 3477 3302 0.58      
3 A 3230 3067 110.84      
4 A 3144 2986 30.20      
5 A 3118 2961 48.76      
6 A 3050 2897 57.11      
7 A 2979 2829 88.29      
8 A 1719 1632 30.82      
9 A 1587 1507 1.00      
10 A 1551 1473 27.27      
11 A 1509 1433 122.91      
12 A 1425 1353 1.15      
13 A 1404 1333 4.93      
14 A 1347 1279 2.24      
15 A 1275 1211 24.88      
16 A 1201 1140 11.94      
17 A 1093 1038 9.85      
18 A 1059 1006 52.09      
19 A 1014 963 1.06      
20 A 914 868 37.86      
21 A 887 842 14.11      
22 A 835 793 188.80      
23 A 751 714 111.97      
24 A 566 538 9.82      
25 A 354 336 3.20      
26 A 311 295 11.65      
27 A 203 193 11.28      

Unscaled Zero Point Vibrational Energy (zpe) 21793.9 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 20695.5 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 mPW1PW91/3-21G*
ABC
0.44475 0.20470 0.15913

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.297 -0.549 0.124
C2 -0.621 0.719 -0.244
C3 0.835 0.577 0.239
O4 1.301 -0.722 -0.162
H5 -1.583 -0.573 1.103
H6 -2.077 -0.788 -0.485
H7 -1.097 1.623 0.159
H8 -0.618 0.775 -1.336
H9 1.465 1.345 -0.217
H10 0.860 0.718 1.334
H11 0.439 -1.250 -0.102

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.48342.41352.61901.02101.01852.18212.08443.36612.77891.8856
C21.48341.54072.40412.10002.10941.09811.09312.17822.16422.2411
C32.41351.54071.43762.81353.29672.19802.15201.09321.10361.8999
O42.61902.40411.43763.15303.39453.36952.70272.07462.12241.0119
H51.02102.10002.81353.15301.67752.43972.94913.83572.77322.4497
H61.01852.10943.29673.39451.67752.68152.30124.14353.76902.5876
H72.18211.09812.19803.36952.43972.68151.78372.60392.45543.2683
H82.08441.09312.15202.70272.94912.30121.78372.43223.05202.5968
H93.36612.17821.09322.07463.83574.14352.60392.43221.77852.7925
H102.77892.16421.10362.12242.77323.76902.45543.05201.77852.4715
H111.88562.24111.89991.01192.44972.58763.26832.59682.79252.4715

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 105.882 N1 C2 H7 114.587
N1 C2 H8 107.019 C2 N1 H5 112.668
C2 N1 H6 113.645 C2 C3 O4 107.600
C2 C3 H9 110.431 C2 C3 H10 108.733
C3 C2 H7 111.715 C3 C2 H8 108.387
C3 O4 H11 100.279 O4 C3 H9 109.366
O4 C3 H10 112.609 H5 N1 H6 110.674
H7 C2 H8 108.983 H9 C3 H10 108.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.721      
2 C -0.339      
3 C -0.148      
4 O -0.597      
5 H 0.301      
6 H 0.306      
7 H 0.200      
8 H 0.243      
9 H 0.215      
10 H 0.176      
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
  -3.703 1.280 0.515 3.951
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.613 3.436 0.296
y 3.436 -25.141 -0.442
z 0.296 -0.442 -23.883
Traceless
 xyz
x -1.100 3.436 0.296
y 3.436 -0.393 -0.442
z 0.296 -0.442 1.494
Polar
3z2-r22.988
x2-y2-0.471
xy3.436
xz0.296
yz-0.442


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.671 0.361 0.006
y 0.361 4.528 0.115
z 0.006 0.115 4.108


<r2> (average value of r2) Å2
<r2> 84.405
(<r2>)1/2 9.187