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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3PW91/6-31G**

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 B3PW91/6-31G**
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3PW91/6-31G**
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-210.320143
Energy at 298.15K-210.329346
HF Energy-210.320143
Nuclear repulsion energy135.002573
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 B3PW91/6-31G**
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 3703 3548 82.67      
2 A 3629 3478 2.51      
3 A 3533 3386 0.39      
4 A 3103 2974 40.86      
5 A 3088 2960 38.17      
6 A 3001 2876 76.44      
7 A 2952 2829 84.52      
8 A 1664 1595 31.41      
9 A 1525 1462 0.29      
10 A 1504 1441 7.03      
11 A 1461 1401 97.57      
12 A 1411 1352 11.93      
13 A 1382 1324 2.73      
14 A 1332 1276 2.81      
15 A 1261 1208 25.27      
16 A 1201 1151 4.50      
17 A 1130 1083 71.98      
18 A 1086 1041 28.61      
19 A 1012 970 7.54      
20 A 937 898 60.09      
21 A 892 855 8.51      
22 A 829 794 97.65      
23 A 613 588 132.97      
24 A 544 522 9.68      
25 A 328 315 0.62      
26 A 283 271 13.96      
27 A 191 183 7.54      

Unscaled Zero Point Vibrational Energy (zpe) 21796.5 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 20889.8 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 B3PW91/6-31G**
ABC
0.47761 0.19235 0.15584

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.341 -0.561 0.118
C2 -0.632 0.664 -0.261
C3 0.800 0.556 0.258
O4 1.382 -0.652 -0.167
H5 -1.634 -0.518 1.090
H6 -2.178 -0.689 -0.439
H7 -1.103 1.594 0.097
H8 -0.604 0.706 -1.355
H9 1.407 1.385 -0.122
H10 0.794 0.638 1.361
H11 0.647 -1.287 -0.109

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46492.41892.73891.01591.01372.16842.07813.37622.74582.1281
C21.46491.52722.40742.05502.06171.10211.09552.16802.15982.3375
C32.41891.52721.40562.78763.30212.17382.14361.09591.10661.8848
O42.73892.40741.40563.26983.57033.35942.68312.03732.08370.9730
H51.01592.05502.78763.26981.63182.39322.92153.78702.70262.6891
H61.01372.06173.30213.57031.63182.57972.29374.15413.71932.9062
H72.16841.10212.17383.35942.39322.57971.77352.52862.47193.3768
H82.07811.09552.14362.68312.92152.29371.77352.45493.05552.6625
H93.37622.16801.09592.03733.78704.15412.52862.45491.77082.7780
H102.74582.15981.10662.08372.70263.71932.47193.05551.77082.4262
H112.12812.33751.88480.97302.68912.90623.37682.66252.77802.4262

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.863 N1 C2 H7 114.545
N1 C2 H8 107.633 C2 N1 H5 110.556
C2 N1 H6 111.259 C2 C3 O4 110.271
C2 C3 H9 110.396 C2 C3 H10 109.136
C3 C2 H7 110.497 C3 C2 H8 108.517
C3 O4 H11 103.318 O4 C3 H9 108.428
O4 C3 H10 111.530 H5 N1 H6 107.029
H7 C2 H8 107.610 H9 C3 H10 107.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.660      
2 C -0.150      
3 C 0.035      
4 O -0.558      
5 H 0.266      
6 H 0.271      
7 H 0.109      
8 H 0.144      
9 H 0.123      
10 H 0.092      
11 H 0.330      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.059 1.059 0.553 3.284
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.572 2.182 0.272
y 2.182 -25.142 -0.331
z 0.272 -0.331 -24.152
Traceless
 xyz
x -0.925 2.182 0.272
y 2.182 -0.280 -0.331
z 0.272 -0.331 1.205
Polar
3z2-r22.410
x2-y2-0.431
xy2.182
xz0.272
yz-0.331


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.245 0.278 -0.006
y 0.278 5.006 0.054
z -0.006 0.054 4.626


<r2> (average value of r2) Å2
<r2> 85.802
(<r2>)1/2 9.263