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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-210.344451
Energy at 298.15K-210.353676
HF Energy-210.344451
Nuclear repulsion energy135.280038
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 3741 3559 83.67      
2 A 3656 3479 3.29      
3 A 3560 3387 0.60      
4 A 3122 2971 40.29      
5 A 3109 2958 36.72      
6 A 3022 2876 73.66      
7 A 2974 2830 81.90      
8 A 1674 1592 32.77      
9 A 1534 1460 0.29      
10 A 1512 1439 7.08      
11 A 1470 1399 96.13      
12 A 1420 1351 12.94      
13 A 1390 1323 2.94      
14 A 1340 1275 2.88      
15 A 1269 1207 25.50      
16 A 1209 1150 3.78      
17 A 1143 1087 76.17      
18 A 1097 1044 27.72      
19 A 1018 968 7.77      
20 A 943 897 59.85      
21 A 900 856 8.02      
22 A 834 794 99.73      
23 A 614 584 134.79      
24 A 547 520 9.95      
25 A 331 315 0.60      
26 A 284 270 13.93      
27 A 193 184 7.36      

Unscaled Zero Point Vibrational Energy (zpe) 21951.8 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 20887.1 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
0.47962 0.19311 0.15656

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 -1.338 -0.560 0.118
C2 -0.631 0.662 -0.261
C3 0.798 0.554 0.258
O4 1.379 -0.650 -0.167
H5 -1.629 -0.517 1.089
H6 -2.174 -0.689 -0.437
H7 -1.101 1.591 0.093
H8 -0.600 0.702 -1.354
H9 1.405 1.383 -0.118
H10 0.790 0.633 1.360
H11 0.648 -1.286 -0.110

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46182.41332.73341.01401.01182.16412.07473.36962.73722.1275
C21.46181.52442.40152.05152.05851.10031.09392.16432.15602.3351
C32.41331.52441.40232.77973.29582.17032.13931.09431.10471.8825
O42.73342.40151.40233.26183.56313.35242.67422.03362.07910.9704
H51.01402.05152.77973.26181.62972.39052.91753.77752.69162.6860
H61.01182.05853.29583.56311.62972.57552.29184.14763.70962.9030
H72.16411.10032.17033.35242.39052.57551.77122.52322.46963.3734
H82.07471.09392.13932.67422.91752.29181.77122.45163.05022.6563
H93.36962.16431.09432.03363.77754.14762.52322.45161.76842.7743
H102.73722.15601.10472.07912.69163.70962.46963.05021.76842.4215
H112.12752.33511.88250.97042.68602.90303.37342.65632.77432.4215

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.817 N1 C2 H7 114.542
N1 C2 H8 107.675 C2 N1 H5 110.617
C2 N1 H6 111.349 C2 C3 O4 110.215
C2 C3 H9 110.403 C2 C3 H10 109.141
C3 C2 H7 110.518 C3 C2 H8 108.465
C3 O4 H11 103.506 O4 C3 H9 108.460
O4 C3 H10 111.509 H5 N1 H6 107.121
H7 C2 H8 107.646 H9 C3 H10 107.067
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 -0.668      
2 C -0.155      
3 C 0.032      
4 O -0.564      
5 H 0.268      
6 H 0.273      
7 H 0.112      
8 H 0.147      
9 H 0.126      
10 H 0.095      
11 H 0.332      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.056 1.067 0.559 3.285
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.584 2.181 0.281
y 2.181 -25.103 -0.323
z 0.281 -0.323 -24.122
Traceless
 xyz
x -0.972 2.181 0.281
y 2.181 -0.250 -0.323
z 0.281 -0.323 1.221
Polar
3z2-r22.442
x2-y2-0.481
xy2.181
xz0.281
yz-0.323


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.186 0.279 -0.005
y 0.279 4.958 0.051
z -0.005 0.051 4.588


<r2> (average value of r2) Å2
<r2> 85.496
(<r2>)1/2 9.246