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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: PBEPBEultrafine/6-31G*

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 PBEPBEultrafine/6-31G*
Rotational Constants (cm-1) from geometry optimized at PBEPBEultrafine/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
Rotational Constants (cm-1) from geometry optimized at PBEPBEultrafine/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-210.116358
Energy at 298.15K-210.125507
HF Energy-210.116358
Nuclear repulsion energy134.268712
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 PBEPBEultrafine/6-31G*
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 3491 3433 0.68      
2 A 3434 3377 84.66      
3 A 3395 3339 0.44      
4 A 3030 2980 38.62      
5 A 3015 2965 39.04      
6 A 2923 2875 81.07      
7 A 2857 2810 94.69      
8 A 1645 1618 29.02      
9 A 1494 1469 0.39      
10 A 1473 1449 14.17      
11 A 1442 1418 105.02      
12 A 1377 1354 6.84      
13 A 1347 1324 0.83      
14 A 1298 1277 2.46      
15 A 1231 1211 20.96      
16 A 1169 1150 6.12      
17 A 1092 1074 53.39      
18 A 1052 1035 29.67      
19 A 989 973 7.12      
20 A 922 907 68.88      
21 A 870 856 7.24      
22 A 817 804 77.91      
23 A 634 623 123.35      
24 A 537 528 8.49      
25 A 325 320 0.67      
26 A 281 276 15.52      
27 A 194 191 7.95      

Unscaled Zero Point Vibrational Energy (zpe) 21165.7 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 20816.4 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 PBEPBEultrafine/6-31G*
ABC
0.46786 0.19250 0.15511

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.335 -0.569 0.118
C2 -0.635 0.674 -0.260
C3 0.806 0.561 0.257
O4 1.378 -0.662 -0.168
H5 -1.629 -0.519 1.100
H6 -2.189 -0.688 -0.435
H7 -1.115 1.607 0.107
H8 -0.612 0.717 -1.363
H9 1.425 1.389 -0.132
H10 0.800 0.651 1.371
H11 0.608 -1.283 -0.105

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47612.42492.72951.02701.02452.18782.09063.39312.76002.0817
C21.47611.53572.41842.06472.07361.11141.10402.18432.17302.3237
C32.42491.53571.41572.79393.31812.19272.15901.10461.11741.8892
O42.72952.41841.41573.26673.57743.38252.70012.05202.10430.9908
H51.02702.06472.79393.26671.64322.40272.93803.80582.70952.6535
H61.02452.07363.31813.57741.64322.59112.30694.17913.74022.8789
H72.18781.11142.19273.38252.40272.59111.79062.56032.48593.3712
H82.09061.10402.15902.70012.93802.30691.79062.47303.07812.6588
H93.39312.18431.10462.05203.80584.17912.56032.47301.78732.7937
H102.76002.17301.11742.10432.70953.74022.48593.07811.78732.4404
H112.08172.32371.88920.99082.65352.87893.37122.65882.79372.4404

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.229 N1 C2 H7 114.722
N1 C2 H8 107.364 C2 N1 H5 109.843
C2 N1 H6 110.741 C2 C3 O4 109.985
C2 C3 H9 110.584 C2 C3 H10 108.960
C3 C2 H7 110.839 C3 C2 H8 108.649
C3 O4 H11 101.998 O4 C3 H9 108.380
O4 C3 H10 111.808 H5 N1 H6 106.449
H7 C2 H8 107.853 H9 C3 H10 107.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.723      
2 C -0.218      
3 C -0.053      
4 O -0.595      
5 H 0.308      
6 H 0.315      
7 H 0.136      
8 H 0.168      
9 H 0.150      
10 H 0.116      
11 H 0.397      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.101 1.040 0.542 3.315
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.513 2.218 0.185
y 2.218 -25.524 -0.367
z 0.185 -0.367 -24.420
Traceless
 xyz
x -0.541 2.218 0.185
y 2.218 -0.558 -0.367
z 0.185 -0.367 1.098
Polar
3z2-r22.197
x2-y20.011
xy2.218
xz0.185
yz-0.367


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.468 0.250 -0.012
y 0.250 5.138 0.073
z -0.012 0.073 4.709


<r2> (average value of r2) Å2
<r2> 86.334
(<r2>)1/2 9.292