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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: PBE1PBE/6-31G(2df,p)

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/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at PBE1PBE/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBE1PBE/6-31G(2df,p)
 hartrees
Energy at 0K-210.163776
Energy at 298.15K-210.172965
HF Energy-210.163776
Nuclear repulsion energy135.294840
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/6-31G(2df,p)
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 3750 3589 76.95      
2 A 3642 3485 4.49      
3 A 3550 3397 0.90      
4 A 3102 2969 35.54      
5 A 3088 2955 34.39      
6 A 3007 2878 65.56      
7 A 2956 2829 72.90      
8 A 1657 1586 28.81      
9 A 1511 1446 0.15      
10 A 1492 1428 10.59      
11 A 1461 1398 88.94      
12 A 1409 1349 11.13      
13 A 1378 1319 1.96      
14 A 1330 1273 2.66      
15 A 1260 1206 23.30      
16 A 1202 1150 2.96      
17 A 1140 1091 69.57      
18 A 1095 1048 29.91      
19 A 1013 969 8.23      
20 A 940 899 51.62      
21 A 898 859 6.78      
22 A 828 792 84.76      
23 A 586 561 108.34      
24 A 538 515 10.55      
25 A 327 313 0.81      
26 A 277 265 12.98      
27 A 192 183 6.70      

Unscaled Zero Point Vibrational Energy (zpe) 21814.3 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 20876.3 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/6-31G(2df,p)
ABC
0.48253 0.19217 0.15634

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.342 -0.561 0.116
C2 -0.632 0.657 -0.263
C3 0.795 0.551 0.260
O4 1.385 -0.643 -0.167
H5 -1.615 -0.520 1.092
H6 -2.191 -0.670 -0.423
H7 -1.101 1.589 0.091
H8 -0.599 0.696 -1.357
H9 1.398 1.388 -0.108
H10 0.780 0.624 1.364
H11 0.662 -1.284 -0.123

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46062.41332.74341.01391.01172.16382.07513.37072.73232.1439
C21.46061.52302.40212.04692.05381.10151.09572.16332.15462.3374
C32.41331.52301.39982.76553.29742.16742.14021.09601.10631.8800
O42.74342.40211.39983.25643.58603.35132.67382.03272.07790.9675
H51.01392.04692.76553.25641.62712.39062.91763.76382.66872.6917
H61.01172.05383.29743.58601.62712.56002.29684.14973.70082.9342
H72.16381.10152.16743.35132.39062.56001.77412.51522.46783.3777
H82.07511.09572.14022.67382.91762.29681.77412.45523.05202.6528
H93.37072.16331.09602.03273.76384.14972.51522.45521.77072.7723
H102.73232.15461.10632.07792.66873.70082.46783.05201.77072.4221
H112.14392.33741.88000.96752.69172.93423.37772.65282.77232.4221

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.949 N1 C2 H7 114.520
N1 C2 H8 107.678 C2 N1 H5 110.320
C2 N1 H6 111.049 C2 C3 O4 110.468
C2 C3 H9 110.314 C2 C3 H10 109.030
C3 C2 H7 110.315 C3 C2 H8 108.521
C3 O4 H11 103.644 O4 C3 H9 108.455
O4 C3 H10 111.483 H5 N1 H6 106.890
H7 C2 H8 107.688 H9 C3 H10 107.034
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.576      
2 C -0.210      
3 C -0.060      
4 O -0.452      
5 H 0.256      
6 H 0.261      
7 H 0.112      
8 H 0.141      
9 H 0.127      
10 H 0.096      
11 H 0.304      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.817 0.947 0.522 3.018
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.522 2.011 0.215
y 2.011 -25.128 -0.318
z 0.215 -0.318 -24.092
Traceless
 xyz
x -0.912 2.011 0.215
y 2.011 -0.321 -0.318
z 0.215 -0.318 1.233
Polar
3z2-r22.466
x2-y2-0.394
xy2.011
xz0.215
yz-0.318


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.491 0.252 0.015
y 0.252 5.170 0.033
z 0.015 0.033 4.794


<r2> (average value of r2) Å2
<r2> 85.568
(<r2>)1/2 9.250