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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-210.133105
Energy at 298.15K-210.142243
HF Energy-210.133105
Nuclear repulsion energy134.307802
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 3518 3470 1.69      
2 A 3507 3459 87.60      
3 A 3422 3375 0.30      
4 A 3027 2986 35.81      
5 A 3009 2968 39.32      
6 A 2922 2882 77.15      
7 A 2855 2816 92.36      
8 A 1614 1592 27.05      
9 A 1478 1458 0.51      
10 A 1457 1437 14.89      
11 A 1429 1409 99.48      
12 A 1364 1346 6.98      
13 A 1337 1319 0.66      
14 A 1289 1271 2.60      
15 A 1222 1206 20.40      
16 A 1163 1147 4.52      
17 A 1088 1073 58.05      
18 A 1049 1035 29.97      
19 A 981 968 5.62      
20 A 911 898 58.40      
21 A 867 855 7.03      
22 A 805 794 84.91      
23 A 627 618 117.24      
24 A 535 528 8.11      
25 A 323 318 0.76      
26 A 281 277 14.10      
27 A 191 188 8.24      

Unscaled Zero Point Vibrational Energy (zpe) 21135.0 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 20845.4 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 PBEPBE/6-31G**
ABC
0.46834 0.19237 0.15501

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 -1.336 -0.569 0.118
C2 -0.635 0.673 -0.260
C3 0.806 0.560 0.256
O4 1.379 -0.662 -0.167
H5 -1.632 -0.520 1.098
H6 -2.186 -0.690 -0.437
H7 -1.112 1.607 0.106
H8 -0.612 0.718 -1.362
H9 1.422 1.391 -0.133
H10 0.800 0.654 1.369
H11 0.613 -1.280 -0.107

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47542.42552.73171.02521.02272.18752.09063.39202.76082.0863
C21.47541.53552.41922.06422.07241.11041.10342.18212.17142.3234
C32.42551.53551.41552.79673.31642.19032.15781.10421.11671.8863
O42.73172.41921.41553.26983.57543.38112.70162.05392.10450.9866
H51.02522.06422.79673.26981.64132.40352.93693.80662.71412.6589
H61.02272.07243.31643.57541.64132.59362.30544.17573.73982.8790
H72.18751.11042.19033.38112.40352.59361.78792.55392.48183.3700
H82.09061.10342.15782.70162.93692.30541.78792.46963.07542.6588
H93.39202.18211.10422.05393.80664.17572.55392.46961.78482.7910
H102.76082.17141.11672.10452.71413.73982.48183.07541.78482.4400
H112.08632.32341.88630.98662.65892.87903.37002.65882.79102.4400

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.317 N1 C2 H7 114.826
N1 C2 H8 107.455 C2 N1 H5 109.973
C2 N1 H6 110.816 C2 C3 O4 110.058
C2 C3 H9 110.446 C2 C3 H10 108.886
C3 C2 H7 110.725 C3 C2 H8 108.600
C3 O4 H11 102.009 O4 C3 H9 108.571
O4 C3 H10 111.883 H5 N1 H6 106.540
H7 C2 H8 107.732 H9 C3 H10 106.955
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 -0.610      
2 C -0.144      
3 C 0.030      
4 O -0.518      
5 H 0.252      
6 H 0.256      
7 H 0.098      
8 H 0.133      
9 H 0.112      
10 H 0.081      
11 H 0.310      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.049 1.008 0.522 3.253
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.495 2.216 0.193
y 2.216 -25.454 -0.358
z 0.193 -0.358 -24.410
Traceless
 xyz
x -0.564 2.216 0.193
y 2.216 -0.501 -0.358
z 0.193 -0.358 1.065
Polar
3z2-r22.129
x2-y2-0.042
xy2.216
xz0.193
yz-0.358


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.544 0.259 -0.008
y 0.259 5.209 0.071
z -0.008 0.071 4.772


<r2> (average value of r2) Å2
<r2> 86.329
(<r2>)1/2 9.291