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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at BLYP/cc-pVDZ
 hartrees
Energy at 0K-210.302949
Energy at 298.15K-210.312060
HF Energy-210.302949
Nuclear repulsion energy133.342812
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 BLYP/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 3450 3455 80.04      
2 A 3422 3428 0.06      
3 A 3342 3348 1.60      
4 A 2987 2992 45.46      
5 A 2972 2977 43.59      
6 A 2880 2884 91.30      
7 A 2815 2819 101.71      
8 A 1593 1596 16.12      
9 A 1445 1448 0.49      
10 A 1430 1432 39.33      
11 A 1415 1417 67.37      
12 A 1356 1358 7.13      
13 A 1322 1324 0.43      
14 A 1276 1278 3.11      
15 A 1212 1214 16.96      
16 A 1150 1152 6.64      
17 A 1060 1062 37.50      
18 A 1019 1021 32.17      
19 A 974 976 7.91      
20 A 908 909 62.44      
21 A 851 852 9.48      
22 A 802 804 58.56      
23 A 606 607 100.87      
24 A 532 533 8.36      
25 A 319 319 0.65      
26 A 279 280 12.36      
27 A 189 189 7.76      

Unscaled Zero Point Vibrational Energy (zpe) 20801.7 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 20835.0 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 BLYP/cc-pVDZ
ABC
0.46347 0.18891 0.15244

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.347 -0.578 0.117
C2 -0.641 0.675 -0.262
C3 0.807 0.565 0.258
O4 1.396 -0.662 -0.168
H5 -1.654 -0.520 1.100
H6 -2.211 -0.681 -0.434
H7 -1.122 1.613 0.109
H8 -0.620 0.720 -1.371
H9 1.426 1.401 -0.131
H10 0.800 0.657 1.378
H11 0.639 -1.295 -0.104

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.48722.44272.75931.03221.02962.20222.10313.41562.77932.1224
C21.48721.54272.43872.07612.08171.11731.10992.19452.18322.3542
C32.44271.54271.42652.81833.33782.20022.17171.11061.12341.9024
O42.75932.43871.42653.30643.61723.40482.72462.06362.11760.9893
H51.03222.07612.81833.30641.64002.41122.95143.83302.73542.7030
H61.02962.08173.33783.61721.64002.59652.31714.20163.75992.9335
H72.20221.11732.20023.40482.41122.59651.79982.56792.49363.4057
H82.10311.10992.17172.72462.95142.31711.79982.48783.09482.6921
H93.41562.19451.11062.06363.83304.20162.56792.48781.79552.8086
H102.77932.18321.12342.11762.73543.75992.49363.09481.79552.4558
H112.12242.35421.90240.98932.70302.93353.40572.69212.80862.4558

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.441 N1 C2 H7 114.721
N1 C2 H8 107.260 C2 N1 H5 109.657
C2 N1 H6 110.284 C2 C3 O4 110.379
C2 C3 H9 110.550 C2 C3 H10 108.928
C3 C2 H7 110.602 C3 C2 H8 108.821
C3 O4 H11 102.393 O4 C3 H9 108.213
O4 C3 H10 111.744 H5 N1 H6 105.391
H7 C2 H8 107.827 H9 C3 H10 106.976
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.148      
2 C 0.018      
3 C 0.166      
4 O -0.252      
5 H 0.069      
6 H 0.070      
7 H -0.016      
8 H 0.008      
9 H -0.004      
10 H -0.026      
11 H 0.116      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.840 0.861 0.495 3.009
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.771 2.051 0.121
y 2.051 -25.718 -0.344
z 0.121 -0.344 -24.821
Traceless
 xyz
x -0.502 2.051 0.121
y 2.051 -0.422 -0.344
z 0.121 -0.344 0.923
Polar
3z2-r21.847
x2-y2-0.054
xy2.051
xz0.121
yz-0.344


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.876 0.219 0.022
y 0.219 5.464 0.075
z 0.022 0.075 5.014


<r2> (average value of r2) Å2
<r2> 87.675
(<r2>)1/2 9.364