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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: mPW1PW91/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 mPW1PW91/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-210.373455
Energy at 298.15K-210.382575
HF Energy-210.373455
Nuclear repulsion energy134.715922
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 mPW1PW91/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 3760 3603 71.87      
2 A 3634 3482 5.30      
3 A 3541 3393 0.53      
4 A 3118 2988 38.53      
5 A 3108 2978 29.06      
6 A 3018 2892 75.03      
7 A 2988 2863 65.77      
8 A 1646 1577 29.96      
9 A 1494 1432 0.81      
10 A 1481 1420 6.93      
11 A 1441 1381 60.09      
12 A 1396 1338 15.89      
13 A 1357 1300 3.76      
14 A 1319 1264 3.26      
15 A 1250 1198 24.15      
16 A 1186 1137 3.58      
17 A 1134 1087 55.97      
18 A 1086 1041 46.65      
19 A 1006 964 6.24      
20 A 925 886 49.94      
21 A 896 858 6.58      
22 A 814 780 88.04      
23 A 563 540 95.75      
24 A 529 507 25.89      
25 A 321 308 0.69      
26 A 267 256 11.04      
27 A 172 165 6.38      

Unscaled Zero Point Vibrational Energy (zpe) 21724.8 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 20818.9 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 mPW1PW91/aug-cc-pVDZ
ABC
0.48304 0.18865 0.15434

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.357 -0.560 0.118
C2 -0.634 0.651 -0.268
C3 0.787 0.555 0.265
O4 1.406 -0.636 -0.166
H5 -1.645 -0.519 1.091
H6 -2.197 -0.686 -0.435
H7 -1.101 1.587 0.083
H8 -0.598 0.685 -1.365
H9 1.390 1.397 -0.099
H10 0.772 0.610 1.370
H11 0.712 -1.308 -0.119

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46292.42132.77891.01531.01312.16322.07963.37992.73322.2125
C21.46291.52062.41452.05862.06361.10361.09772.16362.15932.3819
C32.42131.52061.40992.78383.30642.15962.14241.09741.10651.9042
O42.77892.41451.40993.30203.61333.36052.68272.03382.07680.9680
H51.01532.05862.78383.30201.63082.39732.92813.78092.68222.7641
H61.01312.06363.30643.61331.63082.57622.30224.16123.70822.9909
H72.16321.10362.15963.36052.39732.57621.77892.50522.47433.4224
H82.07961.09772.14242.68272.92812.30221.77892.46193.05962.6905
H93.37992.16361.09742.03383.78094.16122.50522.46191.77732.7890
H102.73322.15931.10652.07682.68223.70822.47433.05961.77732.4290
H112.21252.38191.90420.96802.76412.99093.42242.69052.78902.4290

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.479 N1 C2 H7 114.156
N1 C2 H8 107.764 C2 N1 H5 111.044
C2 N1 H6 111.620 C2 C3 O4 110.897
C2 C3 H9 110.417 C2 C3 H10 109.546
C3 C2 H7 109.738 C3 C2 H8 108.747
C3 O4 H11 104.881 O4 C3 H9 107.760
O4 C3 H10 110.657 H5 N1 H6 107.026
H7 C2 H8 107.823 H9 C3 H10 107.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.374      
2 C 0.707      
3 C 0.950      
4 O -0.523      
5 H 0.031      
6 H -0.009      
7 H -0.163      
8 H -0.297      
9 H -0.229      
10 H -0.255      
11 H 0.162      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.822 1.138 0.561 3.094
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.792 2.153 0.422
y 2.153 -25.841 -0.315
z 0.422 -0.315 -24.774
Traceless
 xyz
x -1.485 2.153 0.422
y 2.153 -0.058 -0.315
z 0.422 -0.315 1.543
Polar
3z2-r23.086
x2-y2-0.951
xy2.153
xz0.422
yz-0.315


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.653 0.086 0.005
y 0.086 6.379 0.074
z 0.005 0.074 5.733


<r2> (average value of r2) Å2
<r2> 87.000
(<r2>)1/2 9.327