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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*
Rotational Constants (cm-1) from geometry optimized at B3LYP/CEP-121G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/CEP-121G*
Rotational Constants (cm-1) from geometry optimized at B3LYP/CEP-121G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYP/CEP-121G*
 hartrees
Energy at 0K-41.392953
Energy at 298.15K-41.402050
HF Energy-41.392953
Nuclear repulsion energy78.820811
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/CEP-121G*
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 3673 3560 50.61      
2 A 3557 3448 0.01      
3 A 3471 3365 0.95      
4 A 3073 2979 65.64      
5 A 3062 2968 39.82      
6 A 2968 2878 105.28      
7 A 2938 2848 87.27      
8 A 1692 1640 37.94      
9 A 1519 1472 0.25      
10 A 1501 1455 6.19      
11 A 1452 1408 90.78      
12 A 1404 1361 12.79      
13 A 1369 1327 4.43      
14 A 1321 1280 2.90      
15 A 1248 1210 27.24      
16 A 1182 1146 11.42      
17 A 1096 1062 54.64      
18 A 1050 1018 28.76      
19 A 1001 971 13.25      
20 A 931 902 85.29      
21 A 866 839 13.56      
22 A 828 803 74.91      
23 A 583 565 141.71      
24 A 525 509 12.53      
25 A 319 309 0.40      
26 A 265 257 14.51      
27 A 179 173 5.90      

Unscaled Zero Point Vibrational Energy (zpe) 21535.4 cm-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 20876.4 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/CEP-121G*
ABC
0.47085 0.18560 0.15133

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.368 -0.570 0.122
C2 -0.639 0.664 -0.272
C3 0.800 0.565 0.267
O4 1.415 -0.648 -0.169
H5 -1.681 -0.500 1.092
H6 -2.203 -0.694 -0.449
H7 -1.115 1.598 0.076
H8 -0.602 0.691 -1.368
H9 1.409 1.400 -0.102
H10 0.785 0.624 1.373
H11 0.702 -1.312 -0.101

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.48622.45152.79891.02091.01892.18302.09753.41212.76162.2099
C21.48621.54032.43942.07312.07781.10441.09762.18312.17652.3941
C32.45151.54031.42832.82293.33362.18412.15861.09751.10741.9155
O42.79892.43941.42833.34583.62823.39162.70212.04932.09580.9766
H51.02092.07312.82293.34581.63792.39792.93823.81862.72482.7856
H61.01892.07783.33363.62821.63792.59012.30714.18873.73932.9896
H72.18301.10442.18413.39162.39792.59011.78122.53792.49823.4350
H82.09751.09762.15862.70212.93822.30711.78122.48023.07362.7056
H93.41212.18311.09752.04933.81864.18872.53792.48021.77992.8029
H102.76162.17651.10742.09582.72483.73932.49823.07361.77992.4348
H112.20992.39411.91550.97662.78562.98963.43502.70562.80292.4348

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.181 N1 C2 H7 114.031
N1 C2 H8 107.587 C2 N1 H5 110.179
C2 N1 H6 110.690 C2 C3 O4 110.461
C2 C3 H9 110.586 C2 C3 H10 109.495
C3 C2 H7 110.259 C3 C2 H8 108.665
C3 O4 H11 104.011 O4 C3 H9 107.739
O4 C3 H10 110.852 H5 N1 H6 106.829
H7 C2 H8 107.973 H9 C3 H10 107.659
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.697      
2 C -0.281      
3 C -0.080      
4 O -0.553      
5 H 0.307      
6 H 0.320      
7 H 0.144      
8 H 0.163      
9 H 0.154      
10 H 0.116      
11 H 0.407      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.107 1.178 0.593 3.376
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.533 2.165 0.379
y 2.165 -25.738 -0.280
z 0.379 -0.280 -24.704
Traceless
 xyz
x -1.312 2.165 0.379
y 2.165 -0.120 -0.280
z 0.379 -0.280 1.432
Polar
3z2-r22.864
x2-y2-0.795
xy2.165
xz0.379
yz-0.280


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.829 0.206 0.022
y 0.206 5.605 0.070
z 0.022 0.070 5.157


<r2> (average value of r2) Å2
<r2> 74.985
(<r2>)1/2 8.659