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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: PBE1PBE/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 PBE1PBE/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at PBE1PBE/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBE1PBE/cc-pVDZ
 hartrees
Energy at 0K-210.158233
Energy at 298.15K-210.167503
HF Energy-210.158233
Nuclear repulsion energy135.299905
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 PBE1PBE/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 3677 3535 106.21      
2 A 3608 3469 3.91      
3 A 3519 3383 0.68      
4 A 3104 2984 40.38      
5 A 3091 2972 36.92      
6 A 3006 2890 71.97      
7 A 2951 2837 86.09      
8 A 1640 1577 25.08      
9 A 1492 1434 0.09      
10 A 1474 1417 46.81      
11 A 1461 1405 63.90      
12 A 1403 1349 10.36      
13 A 1366 1313 0.71      
14 A 1323 1272 2.88      
15 A 1256 1208 18.75      
16 A 1197 1151 2.47      
17 A 1144 1100 75.31      
18 A 1097 1055 23.84      
19 A 1011 972 9.10      
20 A 943 907 60.23      
21 A 905 870 5.19      
22 A 836 804 70.85      
23 A 627 603 111.74      
24 A 551 529 8.53      
25 A 333 320 0.83      
26 A 291 280 12.63      
27 A 201 193 7.65      

Unscaled Zero Point Vibrational Energy (zpe) 21753.1 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 20915.6 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 PBE1PBE/cc-pVDZ
ABC
0.47699 0.19490 0.15735

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.328 -0.563 0.115
C2 -0.629 0.665 -0.257
C3 0.800 0.554 0.254
O4 1.369 -0.655 -0.166
H5 -1.616 -0.520 1.094
H6 -2.184 -0.671 -0.426
H7 -1.103 1.598 0.107
H8 -0.604 0.713 -1.358
H9 1.413 1.385 -0.130
H10 0.797 0.642 1.364
H11 0.619 -1.276 -0.118

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46152.40792.71351.02061.01802.17302.07923.37242.74382.0866
C21.46151.52242.39692.05032.05711.10821.10222.16942.15962.3118
C32.40791.52241.40082.77453.29692.17602.14421.10221.11341.8762
O42.71352.39691.40083.24293.56253.35632.68062.04162.08590.9748
H51.02062.05032.77453.24291.62872.39242.92483.78242.69212.6524
H61.01802.05713.29693.56251.62872.56962.29804.15423.71672.8837
H72.17301.10822.17603.35632.39242.56961.78352.53632.47083.3580
H82.07921.10222.14422.68062.92482.29801.78352.45563.06252.6432
H93.37242.16941.10222.04163.78244.15422.53632.45561.77932.7774
H102.74382.15961.11342.08592.69213.71672.47083.06251.77932.4305
H112.08662.31181.87620.97482.65242.88373.35802.64322.77742.4305

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.583 N1 C2 H7 114.784
N1 C2 H8 107.560 C2 N1 H5 110.118
C2 N1 H6 110.849 C2 C3 O4 110.090
C2 C3 H9 110.473 C2 C3 H10 109.053
C3 C2 H7 110.638 C3 C2 H8 108.504
C3 O4 H11 102.852 O4 C3 H9 108.715
O4 C3 H10 111.614 H5 N1 H6 106.052
H7 C2 H8 107.583 H9 C3 H10 106.851
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.230      
2 C -0.051      
3 C 0.117      
4 O -0.290      
5 H 0.095      
6 H 0.098      
7 H 0.026      
8 H 0.050      
9 H 0.034      
10 H 0.011      
11 H 0.140      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.930 0.961 0.525 3.128
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.562 2.162 0.145
y 2.162 -25.364 -0.332
z 0.145 -0.332 -24.360
Traceless
 xyz
x -0.700 2.162 0.145
y 2.162 -0.403 -0.332
z 0.145 -0.332 1.103
Polar
3z2-r22.206
x2-y2-0.198
xy2.162
xz0.145
yz-0.332


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.444 0.239 0.032
y 0.239 5.134 0.053
z 0.032 0.053 4.765


<r2> (average value of r2) Å2
<r2> 85.333
(<r2>)1/2 9.238