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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: PBE1PBE/6-31+G**

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 PBE1PBE/6-31+G**
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at PBE1PBE/6-31+G**
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBE1PBE/6-31+G**
 hartrees
Energy at 0K-210.167807
Energy at 298.15K-210.176958
HF Energy-210.167807
Nuclear repulsion energy134.923699
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 PBE1PBE/6-31+G**
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 3758 3590 86.26      
2 A 3666 3502 9.15      
3 A 3566 3406 0.99      
4 A 3120 2980 38.02      
5 A 3110 2971 27.68      
6 A 3019 2884 75.39      
7 A 2986 2852 69.74      
8 A 1666 1591 41.68      
9 A 1513 1445 1.42      
10 A 1498 1431 5.81      
11 A 1446 1382 66.33      
12 A 1405 1342 14.81      
13 A 1369 1307 4.88      
14 A 1329 1270 3.96      
15 A 1254 1198 24.99      
16 A 1194 1141 3.81      
17 A 1137 1087 69.62      
18 A 1093 1044 45.02      
19 A 1007 962 5.71      
20 A 927 885 58.58      
21 A 896 856 8.33      
22 A 817 780 118.71      
23 A 589 563 132.66      
24 A 538 514 16.31      
25 A 327 313 0.46      
26 A 271 259 10.91      
27 A 182 174 6.33      

Unscaled Zero Point Vibrational Energy (zpe) 21839.6 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 20863.4 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 PBE1PBE/6-31+G**
ABC
0.48107 0.19046 0.15516

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.351 -0.556 0.120
C2 -0.633 0.658 -0.264
C3 0.793 0.556 0.261
O4 1.394 -0.642 -0.166
H5 -1.651 -0.521 1.088
H6 -2.171 -0.713 -0.452
H7 -1.100 1.590 0.090
H8 -0.602 0.694 -1.359
H9 1.399 1.388 -0.111
H10 0.784 0.619 1.363
H11 0.689 -1.307 -0.110

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46122.41822.76051.01451.01232.16092.07613.37512.73492.1853
C21.46121.52282.41022.06272.06811.10141.09542.16482.15832.3730
C32.41821.52281.40672.79553.30122.16372.14181.09491.10451.9018
O42.76052.41021.40673.29523.57663.35702.68212.03112.07400.9704
H51.01452.06272.79553.29521.63722.39932.92663.79272.70212.7438
H61.01232.06813.30123.57661.63722.59692.29394.15593.71442.9405
H72.16091.10142.16373.35702.39932.59691.77472.51532.47253.4107
H82.07611.09542.14182.68212.92662.29391.77472.45803.05552.6891
H93.37512.16481.09492.03113.79274.15592.51532.45801.77342.7868
H102.73492.15831.10452.07402.70213.71442.47253.05551.77342.4264
H112.18532.37301.90180.97042.74382.94053.41072.68912.78682.4264

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.251 N1 C2 H7 114.235
N1 C2 H8 107.731 C2 N1 H5 111.580
C2 N1 H6 112.190 C2 C3 O4 110.653
C2 C3 H9 110.511 C2 C3 H10 109.436
C3 C2 H7 110.040 C3 C2 H8 108.672
C3 O4 H11 104.782 O4 C3 H9 107.919
O4 C3 H10 110.791 H5 N1 H6 107.760
H7 C2 H8 107.767 H9 C3 H10 107.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.690      
2 C -0.338      
3 C -0.071      
4 O -0.508      
5 H 0.305      
6 H 0.306      
7 H 0.152      
8 H 0.179      
9 H 0.158      
10 H 0.135      
11 H 0.372      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.088 1.237 0.600 3.380
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.985 2.430 0.495
y 2.430 -25.885 -0.320
z 0.495 -0.320 -24.795
Traceless
 xyz
x -1.645 2.430 0.495
y 2.430 0.005 -0.320
z 0.495 -0.320 1.640
Polar
3z2-r23.280
x2-y2-1.100
xy2.430
xz0.495
yz-0.320


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.997 0.076 0.020
y 0.076 5.809 0.079
z 0.020 0.079 5.260


<r2> (average value of r2) Å2
<r2> 86.703
(<r2>)1/2 9.311