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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: LSDA/6-311G*

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/6-311G*
Rotational Constants (cm-1) from geometry optimized at LSDA/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at LSDA/6-311G*
Rotational Constants (cm-1) from geometry optimized at LSDA/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at LSDA/6-311G*
 hartrees
Energy at 0K-209.351499
Energy at 298.15K-209.360821
HF Energy-209.351499
Nuclear repulsion energy136.586726
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/6-311G*
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 3536 3478 7.57      
2 A 3439 3383 0.41      
3 A 3336 3281 129.87      
4 A 3015 2966 30.32      
5 A 3000 2951 36.52      
6 A 2922 2875 69.98      
7 A 2832 2786 101.02      
8 A 1630 1603 51.79      
9 A 1461 1437 80.01      
10 A 1454 1431 51.96      
11 A 1424 1400 14.49      
12 A 1354 1332 1.98      
13 A 1324 1303 3.44      
14 A 1283 1262 2.04      
15 A 1221 1201 21.24      
16 A 1168 1149 2.27      
17 A 1123 1104 90.61      
18 A 1087 1069 16.32      
19 A 977 961 2.47      
20 A 911 897 53.07      
21 A 890 876 12.84      
22 A 806 793 130.08      
23 A 731 719 92.92      
24 A 553 544 8.99      
25 A 358 352 1.05      
26 A 292 287 11.02      
27 A 225 221 8.16      

Unscaled Zero Point Vibrational Energy (zpe) 21174.5 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 20829.4 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/6-311G*
ABC
0.46948 0.20630 0.16338

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.290 -0.543 0.119
C2 -0.612 0.688 -0.246
C3 0.814 0.551 0.242
O4 1.303 -0.685 -0.165
H5 -1.576 -0.538 1.101
H6 -2.112 -0.729 -0.455
H7 -1.089 1.613 0.136
H8 -0.596 0.742 -1.348
H9 1.452 1.352 -0.167
H10 0.826 0.658 1.355
H11 0.490 -1.255 -0.113

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45182.37412.61231.02311.01972.16532.06983.34542.72911.9318
C21.45181.51342.35792.06122.07391.10881.10312.17002.15242.2385
C32.37411.51341.39012.76293.26872.18192.13361.10341.11741.8692
O42.61232.35791.39013.14823.42783.33082.65372.04232.08300.9942
H51.02312.06122.76293.14821.65702.40792.93233.78842.69572.5017
H61.01972.07393.26873.42781.65702.62312.29354.13733.71932.6773
H72.16531.10882.18193.33082.40792.62311.79012.57282.46293.2843
H82.06981.10312.13362.65372.93232.29351.79012.44143.05502.5873
H93.34542.17001.10342.04233.78844.13732.57282.44141.78582.7797
H102.72912.15241.11742.08302.69573.71932.46293.05501.78582.4352
H111.93182.23851.86920.99422.50172.67733.28432.58732.77972.4352

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 106.367 N1 C2 H7 114.820
N1 C2 H8 107.428 C2 N1 H5 111.614
C2 N1 H6 112.931 C2 C3 O4 108.531
C2 C3 H9 111.075 C2 C3 H10 108.864
C3 C2 H7 111.696 C3 C2 H8 108.232
C3 O4 H11 101.966 O4 C3 H9 109.446
O4 C3 H10 111.890 H5 N1 H6 108.412
H7 C2 H8 108.053 H9 C3 H10 107.050
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.796      
2 C -0.428      
3 C -0.239      
4 O -0.527      
5 H 0.346      
6 H 0.358      
7 H 0.225      
8 H 0.249      
9 H 0.235      
10 H 0.193      
11 H 0.384      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.371 1.068 0.535 3.576
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.191 3.048 0.198
y 3.048 -26.023 -0.396
z 0.198 -0.396 -24.772
Traceless
 xyz
x -0.793 3.048 0.198
y 3.048 -0.541 -0.396
z 0.198 -0.396 1.335
Polar
3z2-r22.669
x2-y2-0.168
xy3.048
xz0.198
yz-0.396


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.813 0.175 0.061
y 0.175 5.483 0.106
z 0.061 0.106 5.110


<r2> (average value of r2) Å2
<r2> 83.449
(<r2>)1/2 9.135