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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at LSDA/cc-pVDZ
 hartrees
Energy at 0K-209.306377
Energy at 298.15K-209.315726
HF Energy-209.306377
Nuclear repulsion energy136.483262
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 LSDA/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 3510 3471 9.86      
2 A 3411 3373 0.29      
3 A 3315 3278 215.62      
4 A 3016 2982 25.56      
5 A 2987 2954 42.70      
6 A 2923 2891 61.66      
7 A 2813 2782 107.43      
8 A 1553 1536 33.65      
9 A 1455 1439 138.47      
10 A 1422 1407 0.58      
11 A 1392 1376 6.46      
12 A 1334 1319 4.75      
13 A 1301 1286 2.69      
14 A 1263 1249 2.95      
15 A 1203 1190 11.83      
16 A 1161 1149 20.10      
17 A 1124 1112 71.94      
18 A 1088 1076 11.41      
19 A 963 952 2.73      
20 A 913 903 39.06      
21 A 887 878 17.47      
22 A 809 800 89.66      
23 A 754 746 67.99      
24 A 558 552 7.47      
25 A 361 357 3.10      
26 A 298 295 10.49      
27 A 227 224 9.36      

Unscaled Zero Point Vibrational Energy (zpe) 21018.4 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 20787.2 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 LSDA/cc-pVDZ
ABC
0.46609 0.20785 0.16365

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.280 -0.549 0.114
C2 -0.613 0.693 -0.239
C3 0.821 0.549 0.236
O4 1.294 -0.694 -0.163
H5 -1.555 -0.548 1.107
H6 -2.135 -0.699 -0.434
H7 -1.087 1.621 0.162
H8 -0.612 0.764 -1.348
H9 1.457 1.357 -0.189
H10 0.843 0.681 1.355
H11 0.450 -1.229 -0.128

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45302.37352.59301.03041.02662.17942.07573.34952.74971.8740
C21.45301.51742.35972.05882.07121.11711.11152.17542.15922.1990
C32.37351.51741.38872.75813.27742.19002.14631.11301.12761.8524
O42.59302.35971.38873.12273.43983.33762.67662.05802.09751.0003
H51.03042.05882.75813.12271.65372.41202.93943.79272.70612.4507
H61.02662.07123.27743.43981.65372.61452.30104.14633.73822.6560
H72.17941.11712.19003.33762.41202.61451.80092.58262.45623.2512
H82.07571.11152.14632.67662.93942.30101.80092.44493.07112.5666
H93.34952.17541.11302.05803.79274.14632.58262.44491.79412.7763
H102.74972.15921.12762.09752.70613.73822.45623.07111.79412.4501
H111.87402.19901.85241.00032.45072.65603.25122.56662.77632.4501

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 106.058 N1 C2 H7 115.366
N1 C2 H8 107.326 C2 N1 H5 110.844
C2 N1 H6 112.143 C2 C3 O4 108.502
C2 C3 H9 110.645 C2 C3 H10 108.547
C3 C2 H7 111.560 C3 C2 H8 108.471
C3 O4 H11 100.411 O4 C3 H9 110.214
O4 C3 H10 112.524 H5 N1 H6 107.015
H7 C2 H8 107.816 H9 C3 H10 106.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.217      
2 C -0.130      
3 C 0.024      
4 O -0.251      
5 H 0.119      
6 H 0.121      
7 H 0.046      
8 H 0.072      
9 H 0.054      
10 H 0.023      
11 H 0.139      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.202 0.901 0.468 3.359
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.312 2.784 0.021
y 2.784 -25.868 -0.451
z 0.021 -0.451 -24.622
Traceless
 xyz
x -0.067 2.784 0.021
y 2.784 -0.901 -0.451
z 0.021 -0.451 0.968
Polar
3z2-r21.936
x2-y20.555
xy2.784
xz0.021
yz-0.451


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.765 0.221 0.048
y 0.221 5.383 0.098
z 0.048 0.098 5.031


<r2> (average value of r2) Å2
<r2> 83.113
(<r2>)1/2 9.117