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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: HSEh1PBE/STO-3G

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 HSEh1PBE/STO-3G
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at HSEh1PBE/STO-3G
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HSEh1PBE/STO-3G
 hartrees
Energy at 0K-207.451974
Energy at 298.15K-207.461163
HF Energy-207.451974
Nuclear repulsion energy133.483897
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 HSEh1PBE/STO-3G
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 3789 3346 1.71      
2 A 3604 3183 6.88      
3 A 3555 3140 105.06      
4 A 3489 3081 3.35      
5 A 3403 3005 10.84      
6 A 3356 2964 5.42      
7 A 3261 2880 33.15      
8 A 1849 1633 16.52      
9 A 1746 1542 98.06      
10 A 1697 1499 2.62      
11 A 1663 1468 0.39      
12 A 1519 1341 3.80      
13 A 1473 1301 1.53      
14 A 1431 1263 2.68      
15 A 1343 1186 16.79      
16 A 1266 1118 4.80      
17 A 1187 1049 2.40      
18 A 1151 1016 8.03      
19 A 1088 961 7.06      
20 A 1021 901 48.60      
21 A 969 856 6.51      
22 A 901 796 32.51      
23 A 798 704 89.51      
24 A 604 534 5.23      
25 A 380 336 18.32      
26 A 313 276 23.47      
27 A 180 159 11.22      

Unscaled Zero Point Vibrational Energy (zpe) 23517.7 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 20768.5 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 HSEh1PBE/STO-3G
ABC
0.43339 0.20418 0.15557

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.266 -0.606 0.096
C2 -0.653 0.736 -0.210
C3 0.852 0.590 0.206
O4 1.312 -0.733 -0.151
H5 -1.584 -0.580 1.099
H6 -2.158 -0.685 -0.454
H7 -1.144 1.583 0.304
H8 -0.726 0.894 -1.298
H9 1.465 1.359 -0.305
H10 0.931 0.785 1.303
H11 0.394 -1.207 -0.095

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.50742.43482.59251.05211.05112.20282.11773.38822.86671.7753
C21.50741.56752.45352.07662.08471.10601.10192.20922.19022.2099
C32.43481.56751.44572.84603.33482.23142.20091.10811.11621.8790
O42.59252.45351.44573.15773.48313.40632.84852.10302.13581.0347
H51.05212.07662.84603.15771.65892.34632.94143.87642.86912.3938
H61.05112.08473.33483.48311.65892.59772.29224.16233.84572.6290
H72.20281.10602.23143.40632.34632.59771.79342.68862.43753.2109
H82.11771.10192.20092.84852.94142.29221.79342.45023.08552.6670
H93.38822.20921.10812.10303.87644.16232.68862.45021.78812.7883
H102.86672.19021.11622.13582.86913.84572.43753.08551.78812.4922
H111.77532.20991.87901.03472.39382.62903.21092.66702.78832.4922

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 104.699 N1 C2 H7 114.014
N1 C2 H8 107.490 C2 N1 H5 107.116
C2 N1 H6 107.805 C2 C3 O4 108.963
C2 C3 H9 110.129 C2 C3 H10 108.218
C3 C2 H7 112.004 C3 C2 H8 109.842
C3 O4 H11 97.109 O4 C3 H9 110.170
O4 C3 H10 112.316 H5 N1 H6 104.139
H7 C2 H8 108.633 H9 C3 H10 107.008
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.381      
2 C -0.088      
3 C -0.061      
4 O -0.287      
5 H 0.172      
6 H 0.174      
7 H 0.072      
8 H 0.085      
9 H 0.070      
10 H 0.052      
11 H 0.192      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.262 1.271 0.546 3.543
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.770 1.868 -0.083
y 1.868 -24.247 -0.432
z -0.083 -0.432 -22.485
Traceless
 xyz
x 0.596 1.868 -0.083
y 1.868 -1.620 -0.432
z -0.083 -0.432 1.024
Polar
3z2-r22.047
x2-y21.477
xy1.868
xz-0.083
yz-0.432


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.001 0.424 0.016
y 0.424 2.683 0.044
z 0.016 0.044 2.367


<r2> (average value of r2) Å2
<r2> 84.528
(<r2>)1/2 9.194