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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBEPBE/6-31G
 hartrees
Energy at 0K-210.058926
Energy at 298.15K-210.068043
HF Energy-210.058926
Nuclear repulsion energy133.589703
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/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 3583 3534 3.85      
2 A 3461 3413 0.22      
3 A 3231 3187 70.01      
4 A 3050 3008 48.95      
5 A 3038 2997 27.27      
6 A 2930 2890 90.53      
7 A 2890 2851 86.58      
8 A 1660 1637 32.02      
9 A 1510 1489 0.21      
10 A 1489 1468 7.19      
11 A 1422 1403 96.45      
12 A 1380 1361 3.19      
13 A 1345 1327 5.53      
14 A 1298 1280 4.77      
15 A 1222 1205 23.11      
16 A 1157 1141 12.21      
17 A 1081 1066 14.86      
18 A 1018 1004 58.91      
19 A 978 965 1.26      
20 A 873 861 28.26      
21 A 870 858 13.64      
22 A 727 717 234.23      
23 A 663 654 119.11      
24 A 544 536 14.74      
25 A 325 321 0.89      
26 A 279 276 10.48      
27 A 186 184 9.70      

Unscaled Zero Point Vibrational Energy (zpe) 21105.1 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 20813.9 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 PBEPBE/6-31G
ABC
0.44813 0.19559 0.15441

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.335 -0.543 0.127
C2 -0.633 0.701 -0.250
C3 0.824 0.584 0.243
O4 1.350 -0.705 -0.161
H5 -1.636 -0.586 1.103
H6 -2.073 -0.839 -0.512
H7 -1.107 1.628 0.137
H8 -0.631 0.757 -1.352
H9 1.458 1.368 -0.201
H10 0.853 0.706 1.350
H11 0.539 -1.299 -0.087

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47722.43792.70501.02231.01942.18292.09073.39992.80072.0323
C21.47721.54192.43192.11912.12461.11081.10352.19492.18292.3234
C32.43791.54191.44912.85603.31402.19792.16511.10211.11391.9319
O42.70502.43191.44913.24413.44283.40112.73432.07622.12591.0072
H51.02232.11912.85603.24411.69152.47262.97273.88442.81512.5798
H61.01942.12463.31403.44281.69152.72752.30914.17523.79642.6859
H72.18291.11082.19793.40112.47262.72751.78912.60022.48283.3655
H82.09071.10352.16512.73432.97272.30911.78912.46133.08232.6819
H93.39992.19491.10212.07623.88444.17522.60022.46131.79152.8227
H102.80072.18291.11392.12592.81513.79642.48283.08231.79152.4862
H112.03232.32341.93191.00722.57982.68593.36552.68192.82272.4862

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.683 N1 C2 H7 114.274
N1 C2 H8 107.333 C2 N1 H5 114.732
C2 N1 H6 115.422 C2 C3 O4 108.750
C2 C3 H9 111.131 C2 C3 H10 109.502
C3 C2 H7 110.855 C3 C2 H8 108.727
C3 O4 H11 102.223 O4 C3 H9 108.170
O4 C3 H10 111.411 H5 N1 H6 111.888
H7 C2 H8 107.801 H9 C3 H10 107.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.715      
2 C -0.206      
3 C -0.046      
4 O -0.589      
5 H 0.299      
6 H 0.304      
7 H 0.137      
8 H 0.172      
9 H 0.156      
10 H 0.123      
11 H 0.365      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.633 1.091 0.530 3.830
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.553 3.554 0.470
y 3.554 -25.191 -0.394
z 0.470 -0.394 -24.254
Traceless
 xyz
x -1.831 3.554 0.470
y 3.554 0.213 -0.394
z 0.470 -0.394 1.618
Polar
3z2-r23.236
x2-y2-1.362
xy3.554
xz0.470
yz-0.394


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.213 0.279 -0.040
y 0.279 5.138 0.136
z -0.040 0.136 4.505


<r2> (average value of r2) Å2
<r2> 86.682
(<r2>)1/2 9.310