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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at HSEh1PBE/6-31G**
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HSEh1PBE/6-31G**
 hartrees
Energy at 0K-210.171872
Energy at 298.15K-210.181104
HF Energy-210.171872
Nuclear repulsion energy135.312856
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/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 3724 3554 85.55      
2 A 3649 3482 3.18      
3 A 3551 3389 0.55      
4 A 3115 2973 40.06      
5 A 3102 2960 36.71      
6 A 3015 2877 73.32      
7 A 2964 2829 82.86      
8 A 1668 1592 32.93      
9 A 1528 1458 0.22      
10 A 1506 1438 8.40      
11 A 1469 1402 99.25      
12 A 1416 1352 12.34      
13 A 1387 1324 2.21      
14 A 1336 1275 2.82      
15 A 1266 1208 24.50      
16 A 1206 1151 3.37      
17 A 1143 1090 76.50      
18 A 1098 1047 26.81      
19 A 1016 969 7.67      
20 A 942 899 59.66      
21 A 901 859 7.52      
22 A 833 795 99.16      
23 A 617 589 132.92      
24 A 548 523 9.59      
25 A 333 318 0.63      
26 A 284 271 13.92      
27 A 197 188 7.30      

Unscaled Zero Point Vibrational Energy (zpe) 21906.6 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 20905.5 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/6-31G**
ABC
0.47913 0.19359 0.15683

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.336 -0.560 0.118
C2 -0.631 0.663 -0.261
C3 0.798 0.554 0.258
O4 1.376 -0.650 -0.167
H5 -1.623 -0.519 1.091
H6 -2.175 -0.687 -0.434
H7 -1.101 1.593 0.095
H8 -0.600 0.703 -1.355
H9 1.406 1.384 -0.119
H10 0.789 0.634 1.361
H11 0.642 -1.284 -0.112

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46122.41122.72871.01491.01262.16572.07523.36912.73622.1188
C21.46121.52382.40012.05102.05871.10171.09532.16492.15592.3304
C32.41121.52381.40182.77553.29542.17112.13971.09561.10631.8814
O42.72872.40011.40183.25453.56163.35252.67392.03522.08080.9716
H51.01492.05102.77553.25451.63092.39242.91903.77542.68652.6758
H61.01262.05873.29543.56161.63092.57572.29414.14873.70902.8973
H72.16571.10172.17113.35252.39242.57571.77342.52452.46923.3703
H82.07521.09532.13972.67392.91902.29411.77342.45223.05172.6525
H93.36912.16491.09562.03523.77544.14872.52452.45221.77042.7753
H102.73622.15591.10632.08082.68653.70902.46923.05171.77042.4232
H112.11882.33041.88140.97162.67582.89733.37032.65252.77532.4232

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.736 N1 C2 H7 114.620
N1 C2 H8 107.673 C2 N1 H5 110.551
C2 N1 H6 111.354 C2 C3 O4 110.172
C2 C3 H9 110.405 C2 C3 H10 109.075
C3 C2 H7 110.534 C3 C2 H8 108.452
C3 O4 H11 103.383 O4 C3 H9 108.535
O4 C3 H10 111.576 H5 N1 H6 107.101
H7 C2 H8 107.645 H9 C3 H10 107.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.661      
2 C -0.152      
3 C 0.035      
4 O -0.558      
5 H 0.266      
6 H 0.271      
7 H 0.109      
8 H 0.144      
9 H 0.124      
10 H 0.092      
11 H 0.330      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.057 1.050 0.557 3.280
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.622 2.192 0.263
y 2.192 -25.197 -0.333
z 0.263 -0.333 -24.208
Traceless
 xyz
x -0.919 2.192 0.263
y 2.192 -0.282 -0.333
z 0.263 -0.333 1.201
Polar
3z2-r22.402
x2-y2-0.425
xy2.192
xz0.263
yz-0.333


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.217 0.279 -0.005
y 0.279 4.982 0.052
z -0.005 0.052 4.615


<r2> (average value of r2) Å2
<r2> 85.445
(<r2>)1/2 9.244