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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: mPW1PW91/6-31G

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 mPW1PW91/6-31G
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at mPW1PW91/6-31G
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-210.264175
Energy at 298.15K-210.273354
HF Energy-210.264175
Nuclear repulsion energy134.539322
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 mPW1PW91/6-31G
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 3722 3524 7.97      
2 A 3600 3407 1.09      
3 A 3526 3338 59.38      
4 A 3152 2984 45.07      
5 A 3134 2967 26.84      
6 A 3032 2870 87.29      
7 A 3012 2852 65.17      
8 A 1721 1629 39.08      
9 A 1566 1482 0.55      
10 A 1545 1462 5.25      
11 A 1456 1378 76.65      
12 A 1438 1361 3.27      
13 A 1398 1323 11.85      
14 A 1350 1278 5.36      
15 A 1270 1202 27.69      
16 A 1203 1139 12.17      
17 A 1134 1074 20.07      
18 A 1071 1014 69.78      
19 A 1013 959 2.37      
20 A 910 862 36.09      
21 A 903 855 10.07      
22 A 717 679 295.49      
23 A 656 621 129.20      
24 A 553 524 17.80      
25 A 331 313 0.63      
26 A 275 260 9.97      
27 A 186 176 9.09      

Unscaled Zero Point Vibrational Energy (zpe) 21937.2 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 20765.7 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 mPW1PW91/6-31G
ABC
0.46055 0.19534 0.15566

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.342 -0.534 0.128
C2 -0.629 0.686 -0.254
C3 0.811 0.577 0.248
O4 1.356 -0.685 -0.160
H5 -1.637 -0.581 1.093
H6 -2.060 -0.845 -0.509
H7 -1.098 1.611 0.113
H8 -0.616 0.732 -1.346
H9 1.436 1.364 -0.176
H10 0.832 0.679 1.344
H11 0.602 -1.315 -0.092

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46312.42562.71801.01071.00832.15872.07423.37872.77082.1065
C21.46311.52892.41482.10562.11011.10011.09362.17582.16532.3547
C32.42561.52891.43422.83633.29132.17502.14471.09141.10121.9335
O42.71802.41481.43423.24633.43743.37202.70252.05132.09720.9852
H51.01072.10562.83633.24631.67822.46112.95263.85212.78262.6369
H61.00832.11013.29133.43741.67822.70972.29604.14883.75712.7345
H72.15871.10012.17503.37202.46112.70971.77062.56252.47163.3900
H82.07421.09362.14472.70252.95262.29601.77062.44543.05552.6915
H93.37872.17581.09142.05133.85214.14882.56252.44541.77372.8076
H102.77082.16531.10122.09722.78263.75712.47163.05551.77372.4680
H112.10652.35471.93350.98522.63692.73453.39002.69152.80762.4680

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.307 N1 C2 H7 113.998
N1 C2 H8 107.564 C2 N1 H5 115.465
C2 N1 H6 116.044 C2 C3 O4 109.124
C2 C3 H9 111.169 C2 C3 H10 109.759
C3 C2 H7 110.589 C3 C2 H8 108.593
C3 O4 H11 104.569 O4 C3 H9 107.851
O4 C3 H10 110.939 H5 N1 H6 112.446
H7 C2 H8 107.629 H9 C3 H10 107.987
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.782      
2 C -0.215      
3 C -0.041      
4 O -0.644      
5 H 0.316      
6 H 0.322      
7 H 0.153      
8 H 0.187      
9 H 0.173      
10 H 0.140      
11 H 0.390      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.569 1.115 0.570 3.783
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.881 3.480 0.607
y 3.480 -24.687 -0.329
z 0.607 -0.329 -23.983
Traceless
 xyz
x -2.546 3.480 0.607
y 3.480 0.745 -0.329
z 0.607 -0.329 1.801
Polar
3z2-r23.603
x2-y2-2.194
xy3.480
xz0.607
yz-0.329


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.817 0.311 -0.038
y 0.311 4.857 0.108
z -0.038 0.108 4.313


<r2> (average value of r2) Å2
<r2> 86.001
(<r2>)1/2 9.274