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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: PBE1PBE/aug-cc-pVTZ

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBE1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-210.234025
Energy at 298.15K-210.243137
HF Energy-210.234025
Nuclear repulsion energy135.094735
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/aug-cc-pVTZ
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 3755 3611 74.62      
2 A 3631 3491 7.22      
3 A 3543 3407 0.92      
4 A 3093 2974 35.17      
5 A 3084 2965 28.07      
6 A 3001 2885 68.92      
7 A 2966 2852 63.69      
8 A 1652 1589 30.36      
9 A 1504 1446 1.13      
10 A 1489 1432 6.55      
11 A 1440 1384 57.92      
12 A 1401 1348 12.35      
13 A 1365 1312 6.28      
14 A 1325 1274 3.09      
15 A 1252 1204 25.40      
16 A 1190 1144 3.70      
17 A 1130 1087 61.56      
18 A 1085 1043 47.47      
19 A 1004 965 6.15      
20 A 925 889 44.57      
21 A 892 857 8.16      
22 A 810 779 93.86      
23 A 563 541 93.76      
24 A 527 507 26.25      
25 A 321 309 0.77      
26 A 261 251 10.51      
27 A 175 168 6.27      

Unscaled Zero Point Vibrational Energy (zpe) 21692.2 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 20857.0 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 PBE1PBE/aug-cc-pVTZ
ABC
0.48611 0.18947 0.15504

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.356 -0.557 0.119
C2 -0.632 0.650 -0.267
C3 0.786 0.553 0.263
O4 1.403 -0.635 -0.165
H5 -1.645 -0.516 1.088
H6 -2.186 -0.690 -0.440
H7 -1.095 1.583 0.080
H8 -0.595 0.683 -1.359
H9 1.385 1.392 -0.098
H10 0.770 0.610 1.363
H11 0.708 -1.305 -0.122

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45912.41702.77431.01191.00972.15552.07333.37032.72592.2087
C21.45911.51702.40812.05502.05991.09831.09262.15582.15072.3743
C32.41701.51701.40532.78123.29832.15282.13461.09231.10161.8995
O42.77432.40811.40533.29713.60013.34942.67462.02832.07000.9662
H51.01192.05502.78123.29711.62982.39272.91993.77242.67922.7608
H61.00972.05993.29833.60011.62982.57452.29424.14863.69922.9760
H72.15551.09832.15283.34942.39272.57451.76912.49422.46463.4108
H82.07331.09262.13462.67462.91992.29421.76912.45233.04622.6796
H93.37032.15581.09232.02833.77244.14862.49422.45231.76802.7812
H102.72592.15071.10162.07002.67923.69922.46463.04621.76802.4244
H112.20872.37431.89950.96622.76082.97603.41082.67962.78122.4244

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.597 N1 C2 H7 114.150
N1 C2 H8 107.821 C2 N1 H5 111.249
C2 N1 H6 111.815 C2 C3 O4 110.927
C2 C3 H9 110.355 C2 C3 H10 109.408
C3 C2 H7 109.767 C3 C2 H8 108.669
C3 O4 H11 104.935 O4 C3 H9 107.954
O4 C3 H10 110.740 H5 N1 H6 107.455
H7 C2 H8 107.698 H9 C3 H10 107.386
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.342      
2 C -0.140      
3 C -0.149      
4 O -0.529      
5 H 0.054      
6 H 0.049      
7 H 0.237      
8 H 0.223      
9 H 0.277      
10 H 0.163      
11 H 0.157      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.810 1.102 0.543 3.067
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.749 2.160 0.427
y 2.160 -25.810 -0.292
z 0.427 -0.292 -24.750
Traceless
 xyz
x -1.468 2.160 0.427
y 2.160 -0.061 -0.292
z 0.427 -0.292 1.529
Polar
3z2-r23.058
x2-y2-0.938
xy2.160
xz0.427
yz-0.292


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.664 0.085 0.007
y 0.085 6.411 0.073
z 0.007 0.073 5.766


<r2> (average value of r2) Å2
<r2> 86.627
(<r2>)1/2 9.307