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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: G4

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(2df,p)
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at G4
 hartrees
Energy at 0K-210.258095
Energy at 298.15K-210.252116
HF Energy-210.405274
Nuclear repulsion energy134.457233
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(2df,p)
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 3715 3585 60.38      
2 A 3585 3459 1.76      
3 A 3501 3378 0.24      
4 A 3075 2967 41.61      
5 A 3063 2955 34.79      
6 A 2978 2874 73.51      
7 A 2932 2830 74.13      
8 A 1657 1599 24.00      
9 A 1513 1460 0.27      
10 A 1496 1443 6.50      
11 A 1453 1402 86.56      
12 A 1409 1360 10.93      
13 A 1378 1330 3.39      
14 A 1327 1280 2.65      
15 A 1255 1211 24.71      
16 A 1193 1151 7.19      
17 A 1112 1073 53.13      
18 A 1067 1030 32.37      
19 A 1008 973 9.61      
20 A 935 902 54.20      
21 A 877 847 10.54      
22 A 824 795 80.50      
23 A 564 544 105.76      
24 A 532 513 15.71      
25 A 324 313 0.70      
26 A 271 262 12.67      
27 A 186 179 6.48      

Unscaled Zero Point Vibrational Energy (zpe) 21614.2 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20857.7 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(2df,p)
ABC
0.48080 0.18784 0.15356

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.359 -0.565 0.118
C2 -0.637 0.656 -0.268
C3 0.794 0.554 0.265
O4 1.408 -0.638 -0.168
H5 -1.645 -0.515 1.091
H6 -2.206 -0.674 -0.430
H7 -1.106 1.589 0.080
H8 -0.602 0.688 -1.362
H9 1.395 1.396 -0.096
H10 0.773 0.619 1.369
H11 0.704 -1.302 -0.112

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47032.43132.78291.01581.01372.17002.08223.38792.74182.2033
C21.47031.52992.42152.05752.06301.10161.09542.16902.16112.3779
C32.43131.52991.40982.78803.31482.17122.14811.09561.10591.8965
O42.78292.42151.40983.30503.62303.36792.68752.03552.08480.9689
H51.01582.05752.78803.30501.62872.39582.92483.78172.68552.7547
H61.01372.06303.31483.62301.62872.56782.30164.16643.71252.9937
H72.17001.10162.17123.36792.39582.56781.77412.51432.47703.4168
H82.08221.09542.14812.68752.92482.30161.77412.46793.05902.6886
H93.38792.16901.09562.03553.78174.16642.51432.46791.77132.7850
H102.74182.16111.10592.08482.68553.71252.47703.05901.77132.4267
H112.20332.37791.89650.96892.75472.99373.41682.68862.78502.4267

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.498 N1 C2 H7 114.548
N1 C2 H8 107.661 C2 N1 H5 110.742
C2 N1 H6 111.415 C2 C3 O4 111.185
C2 C3 H9 110.209 C2 C3 H10 108.845
C3 C2 H7 110.051 C3 C2 H8 108.302
C3 O4 H11 104.924 O4 C3 H9 107.821
O4 C3 H10 111.574 H5 N1 H6 107.217
H7 C2 H8 107.592 H9 C3 H10 107.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.514      
2 C -0.164      
3 C -0.023      
4 O -0.422      
5 H 0.232      
6 H 0.236      
7 H 0.084      
8 H 0.113      
9 H 0.101      
10 H 0.072      
11 H 0.285      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.759 0.918 0.522 2.954
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 86.837
(<r2>)1/2 9.319