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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYP/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 B3LYP/6-31G*
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/6-31G*
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYP/6-31G*
 hartrees
Energy at 0K-210.379580
Energy at 298.15K-210.388758
HF Energy-210.379580
Nuclear repulsion energy134.413443
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 B3LYP/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 3627 3483 63.26      
2 A 3567 3425 0.43      
3 A 3478 3340 0.40      
4 A 3097 2974 48.62      
5 A 3087 2964 34.72      
6 A 2993 2874 83.15      
7 A 2949 2832 83.58      
8 A 1694 1627 29.33      
9 A 1544 1483 0.30      
10 A 1525 1464 5.02      
11 A 1472 1414 99.14      
12 A 1426 1370 13.10      
13 A 1394 1339 3.26      
14 A 1341 1288 2.69      
15 A 1269 1218 25.80      
16 A 1203 1155 9.41      
17 A 1118 1074 54.90      
18 A 1073 1030 28.91      
19 A 1019 979 11.44      
20 A 949 911 72.74      
21 A 884 849 11.21      
22 A 842 808 82.02      
23 A 597 573 140.64      
24 A 542 521 10.54      
25 A 329 316 0.55      
26 A 280 269 15.15      
27 A 190 183 6.96      

Unscaled Zero Point Vibrational Energy (zpe) 21743.5 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 20880.3 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 B3LYP/6-31G*
ABC
0.47688 0.18925 0.15407

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.352 -0.566 0.119
C2 -0.635 0.661 -0.267
C3 0.797 0.557 0.264
O4 1.399 -0.645 -0.169
H5 -1.648 -0.511 1.092
H6 -2.197 -0.682 -0.436
H7 -1.109 1.593 0.084
H8 -0.602 0.694 -1.361
H9 1.404 1.392 -0.105
H10 0.782 0.625 1.368
H11 0.678 -1.302 -0.103

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47242.42932.76701.01911.01702.17322.08303.38812.74502.1710
C21.47241.53082.41932.06052.06681.10281.09572.17242.16402.3676
C32.42931.53081.41252.79353.31482.17672.14881.09581.10661.8988
O42.76702.41931.41253.29993.60543.37082.68662.03762.08740.9772
H51.01912.06052.79353.29991.63312.39502.92663.79052.69632.7321
H61.01702.06683.31483.60541.63312.57542.30034.16863.71992.9595
H72.17321.10282.17673.37082.39502.57541.77602.52832.48253.4075
H82.08301.09572.14882.68662.92662.30031.77602.46803.06132.6841
H93.38812.17241.09582.03763.79054.16862.52832.46801.77352.7895
H102.74502.16401.10662.08742.69633.71992.48253.06131.77352.4269
H112.17102.36761.89880.97722.73212.95953.40752.68412.78952.4269

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.959 N1 C2 H7 114.348
N1 C2 H8 107.506 C2 N1 H5 110.259
C2 N1 H6 110.917 C2 C3 O4 110.496
C2 C3 H9 110.502 C2 C3 H10 109.213
C3 C2 H7 110.429 C3 C2 H8 108.666
C3 O4 H11 103.732 O4 C3 H9 107.980
O4 C3 H10 111.331 H5 N1 H6 106.657
H7 C2 H8 107.772 H9 C3 H10 107.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.739      
2 C -0.169      
3 C -0.002      
4 O -0.630      
5 H 0.304      
6 H 0.311      
7 H 0.122      
8 H 0.154      
9 H 0.138      
10 H 0.106      
11 H 0.406      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.040 1.062 0.578 3.272
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.808 2.009 0.286
y 2.009 -25.320 -0.326
z 0.286 -0.326 -24.355
Traceless
 xyz
x -0.971 2.009 0.286
y 2.009 -0.239 -0.326
z 0.286 -0.326 1.210
Polar
3z2-r22.419
x2-y2-0.488
xy2.009
xz0.286
yz-0.326


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.193 0.283 -0.016
y 0.283 4.943 0.052
z -0.016 0.052 4.569


<r2> (average value of r2) Å2
<r2> 86.707
(<r2>)1/2 9.312