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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3PW91/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 B3PW91/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at B3PW91/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3PW91/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at B3PW91/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3PW91/cc-pVDZ
 hartrees
Energy at 0K-210.323170
Energy at 298.15K-210.332409
HF Energy-210.323170
Nuclear repulsion energy134.967942
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 B3PW91/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 3647 3520 102.22      
2 A 3583 3458 3.00      
3 A 3496 3373 0.47      
4 A 3088 2980 42.38      
5 A 3075 2968 38.19      
6 A 2989 2884 76.63      
7 A 2935 2832 88.39      
8 A 1637 1580 23.31      
9 A 1490 1438 0.20      
10 A 1471 1419 26.19      
11 A 1455 1404 81.52      
12 A 1398 1349 10.25      
13 A 1361 1314 0.98      
14 A 1318 1272 2.86      
15 A 1251 1207 19.95      
16 A 1191 1149 2.82      
17 A 1130 1090 69.58      
18 A 1084 1046 25.73      
19 A 1007 972 9.00      
20 A 938 905 60.88      
21 A 896 865 6.36      
22 A 832 803 69.55      
23 A 621 600 111.39      
24 A 548 529 8.55      
25 A 329 318 0.78      
26 A 289 279 12.54      
27 A 196 189 7.81      

Unscaled Zero Point Vibrational Energy (zpe) 21626.7 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20869.7 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 B3PW91/cc-pVDZ
ABC
0.47512 0.19366 0.15633

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.333 -0.565 0.116
C2 -0.631 0.666 -0.257
C3 0.802 0.556 0.254
O4 1.375 -0.657 -0.165
H5 -1.626 -0.521 1.093
H6 -2.187 -0.674 -0.429
H7 -1.106 1.599 0.109
H8 -0.609 0.715 -1.358
H9 1.414 1.387 -0.133
H10 0.801 0.646 1.364
H11 0.625 -1.280 -0.116

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46542.41542.72361.02161.01912.17612.08233.37952.75352.0972
C21.46541.52572.40472.05492.06061.10881.10252.17252.16372.3209
C32.41541.52571.40532.78573.30382.17902.14841.10271.11371.8816
O42.72362.40471.40533.25683.57173.36392.69062.04442.08960.9764
H51.02162.05492.78573.25681.62972.39462.92803.79352.70732.6656
H61.01912.06063.30383.57171.62972.57402.29874.16013.72712.8939
H72.17611.10882.17903.36392.39462.57401.78372.54062.47373.3669
H82.08231.10252.14842.69062.92802.29871.78372.45853.06682.6547
H93.37952.17251.10272.04443.79354.16012.54062.45851.77992.7817
H102.75352.16371.11372.08962.70733.72712.47373.06681.77992.4360
H112.09722.32091.88160.97642.66562.89393.36692.65472.78172.4360

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.693 N1 C2 H7 114.715
N1 C2 H8 107.529 C2 N1 H5 110.157
C2 N1 H6 110.791 C2 C3 O4 110.187
C2 C3 H9 110.459 C2 C3 H10 109.121
C3 C2 H7 110.605 C3 C2 H8 108.583
C3 O4 H11 102.897 O4 C3 H9 108.607
O4 C3 H10 111.575 H5 N1 H6 105.995
H7 C2 H8 107.535 H9 C3 H10 106.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.229      
2 C -0.050      
3 C 0.117      
4 O -0.290      
5 H 0.096      
6 H 0.098      
7 H 0.024      
8 H 0.049      
9 H 0.034      
10 H 0.011      
11 H 0.141      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.924 0.966 0.522 3.124
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.520 2.151 0.155
y 2.151 -25.293 -0.330
z 0.155 -0.330 -24.302
Traceless
 xyz
x -0.722 2.151 0.155
y 2.151 -0.382 -0.330
z 0.155 -0.330 1.105
Polar
3z2-r22.210
x2-y2-0.227
xy2.151
xz0.155
yz-0.330


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.473 0.238 0.032
y 0.238 5.159 0.055
z 0.032 0.055 4.770


<r2> (average value of r2) Å2
<r2> 85.701
(<r2>)1/2 9.257