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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B2PLYP/cc-pVTZ

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-210.300619
Energy at 298.15K-210.309765
HF Energy-210.037598
Nuclear repulsion energy134.735185
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/cc-pVTZ
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 3741 3589 63.51      
2 A 3608 3462 3.46      
3 A 3521 3378 0.45      
4 A 3105 2978 41.65      
5 A 3095 2969 28.91      
6 A 3011 2888 73.01      
7 A 2979 2858 65.22      
8 A 1663 1596 26.73      
9 A 1527 1465 0.46      
10 A 1510 1448 5.13      
11 A 1453 1394 66.51      
12 A 1416 1359 10.24      
13 A 1383 1327 8.08      
14 A 1336 1282 2.20      
15 A 1264 1213 26.18      
16 A 1198 1149 8.81      
17 A 1115 1070 47.72      
18 A 1069 1025 40.32      
19 A 1013 972 9.12      
20 A 937 899 54.73      
21 A 886 850 13.47      
22 A 827 794 83.19      
23 A 564 541 105.97      
24 A 533 511 20.92      
25 A 325 312 0.59      
26 A 263 252 11.67      
27 A 183 176 6.28      

Unscaled Zero Point Vibrational Energy (zpe) 21761.8 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 20878.2 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/cc-pVTZ
ABC
0.48293 0.18828 0.15412

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.359 -0.563 0.120
C2 -0.633 0.652 -0.272
C3 0.786 0.557 0.268
O4 1.409 -0.635 -0.167
H5 -1.658 -0.503 1.085
H6 -2.191 -0.688 -0.439
H7 -1.102 1.582 0.068
H8 -0.591 0.676 -1.360
H9 1.385 1.393 -0.089
H10 0.762 0.609 1.365
H11 0.716 -1.306 -0.110

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46842.42382.78411.01211.01012.16042.07763.37642.72392.2160
C21.46841.52092.41632.05612.06161.09521.08942.15792.15092.3832
C32.42381.52091.41372.78633.30292.15682.13571.08901.09821.9022
O42.78412.41631.41373.31583.61093.35762.67332.02972.07650.9667
H51.01212.05612.78633.31581.62502.38562.91723.77312.67802.7765
H61.01012.06163.30293.61091.62502.56812.29554.15253.69512.9898
H72.16041.09522.15683.35762.38562.56811.76652.49902.46973.4167
H82.07761.08942.13572.67332.91722.29551.76652.45723.04322.6835
H93.37642.15791.08902.02973.77314.15252.49902.45721.76512.7810
H102.72392.15091.09822.07652.67803.69512.46973.04321.76512.4175
H112.21602.38321.90220.96672.77652.98983.41672.68352.78102.4175

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.337 N1 C2 H7 114.059
N1 C2 H8 107.714 C2 N1 H5 110.623
C2 N1 H6 111.222 C2 C3 O4 110.798
C2 C3 H9 110.453 C2 C3 H10 109.355
C3 C2 H7 109.992 C3 C2 H8 108.683
C3 O4 H11 104.519 O4 C3 H9 107.679
O4 C3 H10 110.892 H5 N1 H6 106.954
H7 C2 H8 107.919 H9 C3 H10 107.603
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.366      
2 C -0.130      
3 C 0.034      
4 O -0.375      
5 H 0.146      
6 H 0.152      
7 H 0.083      
8 H 0.105      
9 H 0.090      
10 H 0.052      
11 H 0.211      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.805 1.063 0.542 3.048
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.624 1.986 0.352
y 1.986 -25.697 -0.240
z 0.352 -0.240 -24.760
Traceless
 xyz
x -1.395 1.986 0.352
y 1.986 -0.005 -0.240
z 0.352 -0.240 1.400
Polar
3z2-r22.800
x2-y2-0.926
xy1.986
xz0.352
yz-0.240


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.045 0.185 0.026
y 0.185 5.714 0.049
z 0.026 0.049 5.216


<r2> (average value of r2) Å2
<r2> 86.960
(<r2>)1/2 9.325