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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBEPBE/aug-cc-pVDZ
 hartrees
Energy at 0K-210.165227
Energy at 298.15K-210.174238
HF Energy-210.165227
Nuclear repulsion energy133.700827
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 PBEPBE/aug-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 3545 3524 74.88      
2 A 3505 3483 3.29      
3 A 3411 3390 0.50      
4 A 3024 3006 34.55      
5 A 3014 2996 29.42      
6 A 2921 2903 79.06      
7 A 2882 2864 74.34      
8 A 1586 1576 26.14      
9 A 1434 1426 0.50      
10 A 1423 1414 8.29      
11 A 1387 1379 66.37      
12 A 1339 1331 9.56      
13 A 1300 1292 2.03      
14 A 1266 1258 3.24      
15 A 1202 1194 20.69      
16 A 1139 1132 4.91      
17 A 1077 1071 37.57      
18 A 1034 1028 53.27      
19 A 969 963 5.23      
20 A 887 882 49.73      
21 A 862 857 7.00      
22 A 784 779 77.60      
23 A 568 565 95.08      
24 A 520 517 11.04      
25 A 312 310 0.65      
26 A 262 261 10.88      
27 A 165 164 6.87      

Unscaled Zero Point Vibrational Energy (zpe) 20909.1 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 20781.6 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 PBEPBE/aug-cc-pVDZ
ABC
0.47129 0.18768 0.15263

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.356 -0.568 0.118
C2 -0.639 0.663 -0.267
C3 0.794 0.564 0.263
O4 1.408 -0.649 -0.166
H5 -1.655 -0.523 1.099
H6 -2.203 -0.696 -0.441
H7 -1.112 1.603 0.096
H8 -0.610 0.700 -1.373
H9 1.408 1.404 -0.116
H10 0.785 0.629 1.378
H11 0.681 -1.308 -0.116

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47612.43462.78041.02581.02332.18482.09513.40322.75742.1804
C21.47611.53092.43352.07432.07981.11311.10662.18152.17552.3772
C32.43461.53091.42562.80673.32712.17722.15961.10661.11691.9137
O42.78042.43351.42563.31663.62253.38982.71092.05292.09870.9830
H51.02582.07432.80673.31661.64392.41172.94873.81632.71222.7481
H61.02332.07983.32713.62251.64392.60112.31474.18973.74082.9667
H72.18481.11312.17723.38982.41172.60111.79552.53632.48773.4257
H82.09511.10662.15962.71092.94872.31471.79552.47843.08452.6980
H93.40322.18151.10662.05293.81634.18972.53632.47841.79442.8074
H102.75742.17551.11692.09872.71223.74082.48773.08451.79442.4487
H112.18042.37721.91370.98302.74812.96673.42572.69802.80742.4487

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.104 N1 C2 H7 114.355
N1 C2 H8 107.566 C2 N1 H5 110.717
C2 N1 H6 111.346 C2 C3 O4 110.741
C2 C3 H9 110.570 C2 C3 H10 109.503
C3 C2 H7 109.846 C3 C2 H8 108.864
C3 O4 H11 103.705 O4 C3 H9 107.671
O4 C3 H10 110.690 H5 N1 H6 106.688
H7 C2 H8 107.972 H9 C3 H10 107.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.313      
2 C 0.883      
3 C 1.078      
4 O -0.474      
5 H 0.011      
6 H -0.032      
7 H -0.256      
8 H -0.394      
9 H -0.313      
10 H -0.339      
11 H 0.148      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.826 1.136 0.529 3.091
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.103 2.293 0.384
y 2.293 -26.417 -0.341
z 0.384 -0.341 -25.298
Traceless
 xyz
x -1.246 2.293 0.384
y 2.293 -0.216 -0.341
z 0.384 -0.341 1.462
Polar
3z2-r22.923
x2-y2-0.686
xy2.293
xz0.384
yz-0.341


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.271 0.031 -0.001
y 0.031 6.899 0.111
z -0.001 0.111 6.178


<r2> (average value of r2) Å2
<r2> 88.099
(<r2>)1/2 9.386