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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B2PLYP/6-311G*

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 B2PLYP/6-311G*
Rotational Constants (cm-1) from geometry optimized at B2PLYP/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B2PLYP/6-311G*
Rotational Constants (cm-1) from geometry optimized at B2PLYP/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B2PLYP/6-311G*
 hartrees
Energy at 0K-210.209413
Energy at 298.15K-210.218643
HF Energy-209.996660
Nuclear repulsion energy134.806436
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 B2PLYP/6-311G*
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 3714 3714 47.78      
2 A 3620 3620 0.80      
3 A 3533 3533 0.38      
4 A 3119 3119 53.35      
5 A 3109 3109 32.45      
6 A 3016 3016 85.56      
7 A 2981 2981 81.71      
8 A 1729 1729 39.88      
9 A 1545 1545 0.33      
10 A 1525 1525 7.55      
11 A 1477 1477 91.20      
12 A 1433 1433 8.17      
13 A 1400 1400 3.96      
14 A 1351 1351 2.24      
15 A 1279 1279 26.64      
16 A 1210 1210 13.58      
17 A 1124 1124 50.71      
18 A 1079 1079 31.28      
19 A 1026 1026 12.15      
20 A 955 955 82.77      
21 A 894 894 13.32      
22 A 849 849 79.11      
23 A 605 605 151.77      
24 A 542 542 12.76      
25 A 335 335 0.37      
26 A 275 275 14.43      
27 A 198 198 6.25      

Unscaled Zero Point Vibrational Energy (zpe) 21960.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21960.6 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 B2PLYP/6-311G*
ABC
0.47839 0.19042 0.15514

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.350 -0.561 0.123
C2 -0.630 0.660 -0.271
C3 0.793 0.558 0.267
O4 1.392 -0.644 -0.169
H5 -1.663 -0.494 1.085
H6 -2.171 -0.702 -0.451
H7 -1.107 1.590 0.067
H8 -0.587 0.680 -1.362
H9 1.405 1.386 -0.096
H10 0.773 0.614 1.367
H11 0.689 -1.304 -0.095

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47102.42182.75921.01331.01132.16542.08043.38062.72702.1809
C21.47101.52482.40862.05752.06391.09851.09202.16802.15732.3722
C32.42181.52481.41182.79373.29922.17142.13751.09151.10171.8996
O42.75922.40861.41183.30573.57463.36052.66272.03072.07950.9676
H51.01332.05752.79373.30571.63072.38422.91893.78642.69092.7529
H61.01132.06393.29923.57461.63072.57932.29114.15573.70182.9436
H72.16541.09852.17143.36052.38422.57931.77252.52582.48523.4098
H82.08041.09202.13752.66272.91892.29111.77252.46283.04912.6768
H93.38062.16801.09152.03073.78644.15572.52582.46281.77042.7833
H102.72702.15731.10172.07952.69093.70182.48523.04911.77042.4134
H112.18092.37221.89960.96762.75292.94363.40982.67682.78332.4134

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.871 N1 C2 H7 114.075
N1 C2 H8 107.608 C2 N1 H5 110.471
C2 N1 H6 111.144 C2 C3 O4 110.149
C2 C3 H9 110.833 C2 C3 H10 109.384
C3 C2 H7 110.686 C3 C2 H8 108.404
C3 O4 H11 104.391 O4 C3 H9 107.746
O4 C3 H10 111.049 H5 N1 H6 107.314
H7 C2 H8 108.027 H9 C3 H10 107.646
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.784      
2 C -0.324      
3 C -0.143      
4 O -0.579      
5 H 0.323      
6 H 0.335      
7 H 0.191      
8 H 0.215      
9 H 0.204      
10 H 0.170      
11 H 0.393      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.112 1.107 0.596 3.356
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.647 2.170 0.360
y 2.170 -25.669 -0.236
z 0.360 -0.236 -24.724
Traceless
 xyz
x -1.450 2.170 0.360
y 2.170 0.016 -0.236
z 0.360 -0.236 1.434
Polar
3z2-r22.868
x2-y2-0.978
xy2.170
xz0.360
yz-0.236


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.408 0.220 0.029
y 0.220 5.196 0.061
z 0.029 0.061 4.812


<r2> (average value of r2) Å2
<r2> 86.606
(<r2>)1/2 9.306