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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBEPBEultrafine/cc-pVDZ
 hartrees
Energy at 0K-210.134996
Energy at 298.15K-210.144184
HF Energy-210.134996
Nuclear repulsion energy134.344553
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 PBEPBEultrafine/cc-pVDZ
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 3473 3453 1.66      
2 A 3438 3418 113.15      
3 A 3385 3365 0.35      
4 A 3010 2992 37.50      
5 A 2992 2975 42.23      
6 A 2907 2890 79.68      
7 A 2831 2815 101.23      
8 A 1585 1576 20.34      
9 A 1438 1430 0.87      
10 A 1431 1423 93.11      
11 A 1411 1403 20.89      
12 A 1350 1342 6.00      
13 A 1314 1306 0.46      
14 A 1273 1266 2.88      
15 A 1211 1204 15.82      
16 A 1152 1145 2.78      
17 A 1087 1081 58.80      
18 A 1047 1041 25.61      
19 A 975 969 6.99      
20 A 910 904 59.21      
21 A 872 867 5.34      
22 A 805 801 61.75      
23 A 648 644 94.79      
24 A 539 536 7.99      
25 A 326 324 1.00      
26 A 288 286 12.46      
27 A 200 198 8.21      

Unscaled Zero Point Vibrational Energy (zpe) 20948.5 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 20827.0 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 PBEPBEultrafine/cc-pVDZ
ABC
0.46529 0.19437 0.15581

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.325 -0.571 0.116
C2 -0.634 0.678 -0.255
C3 0.810 0.561 0.251
O4 1.368 -0.670 -0.166
H5 -1.624 -0.524 1.101
H6 -2.189 -0.681 -0.430
H7 -1.114 1.613 0.122
H8 -0.618 0.730 -1.364
H9 1.432 1.390 -0.148
H10 0.811 0.666 1.371
H11 0.582 -1.271 -0.112

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47542.42062.70941.03081.02792.19482.09383.39412.76942.0444
C21.47541.53432.41462.06532.07301.11711.11032.18782.17532.3016
C32.42061.53431.41442.79693.31692.19652.16281.11111.12431.8817
O42.70942.41461.41443.25213.56693.38442.70902.06102.11070.9907
H51.03082.06532.79693.25211.63992.40552.94333.81642.72352.6263
H61.02792.07303.31693.56691.63992.59322.30924.18133.74962.8513
H72.19481.11712.19653.38442.40552.59321.79882.57032.48263.3542
H82.09381.11032.16282.70902.94332.30921.79882.47333.08672.6479
H93.39412.18781.11112.06103.81644.18132.57032.47331.79412.7938
H102.76942.17531.12432.11072.72353.74962.48263.08671.79412.4502
H112.04442.30161.88170.99072.62632.85133.35422.64792.79382.4502

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.063 N1 C2 H7 114.989
N1 C2 H8 107.303 C2 N1 H5 109.715
C2 N1 H6 110.534 C2 C3 O4 109.878
C2 C3 H9 110.569 C2 C3 H10 108.832
C3 C2 H7 110.901 C3 C2 H8 108.670
C3 O4 H11 101.502 O4 C3 H9 108.794
O4 C3 H10 111.977 H5 N1 H6 105.603
H7 C2 H8 107.721 H9 C3 H10 106.755
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.181      
2 C -0.042      
3 C 0.113      
4 O -0.256      
5 H 0.086      
6 H 0.088      
7 H 0.012      
8 H 0.037      
9 H 0.022      
10 H -0.002      
11 H 0.125      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.930 0.890 0.484 3.100
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.496 2.237 0.075
y 2.237 -25.681 -0.359
z 0.075 -0.359 -24.653
Traceless
 xyz
x -0.329 2.237 0.075
y 2.237 -0.607 -0.359
z 0.075 -0.359 0.936
Polar
3z2-r21.872
x2-y20.185
xy2.237
xz0.075
yz-0.359


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.826 0.212 0.032
y 0.212 5.418 0.079
z 0.032 0.079 4.986


<r2> (average value of r2) Å2
<r2> 86.149
(<r2>)1/2 9.282