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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBE1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-210.183620
Energy at 298.15K-210.192745
HF Energy-210.183620
Nuclear repulsion energy134.756028
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-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 3752 3608 73.85      
2 A 3632 3493 5.80      
3 A 3538 3402 0.61      
4 A 3113 2993 36.76      
5 A 3103 2984 28.57      
6 A 3014 2898 72.95      
7 A 2982 2867 66.36      
8 A 1640 1577 30.52      
9 A 1487 1430 0.79      
10 A 1475 1418 7.57      
11 A 1438 1383 61.50      
12 A 1392 1338 15.53      
13 A 1353 1301 3.25      
14 A 1316 1265 3.22      
15 A 1247 1200 23.28      
16 A 1184 1139 2.82      
17 A 1136 1092 57.61      
18 A 1088 1047 46.61      
19 A 1004 965 5.92      
20 A 924 888 49.45      
21 A 897 862 5.72      
22 A 813 782 88.19      
23 A 566 544 97.45      
24 A 530 510 22.76      
25 A 322 310 0.69      
26 A 268 258 11.12      
27 A 174 167 6.35      

Unscaled Zero Point Vibrational Energy (zpe) 21693.5 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 20860.5 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 PBE1PBE/aug-cc-pVDZ
ABC
0.48281 0.18905 0.15461

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.355 -0.560 0.118
C2 -0.634 0.652 -0.268
C3 0.787 0.555 0.265
O4 1.404 -0.636 -0.166
H5 -1.639 -0.520 1.092
H6 -2.198 -0.685 -0.432
H7 -1.101 1.589 0.084
H8 -0.597 0.685 -1.366
H9 1.391 1.398 -0.099
H10 0.771 0.610 1.371
H11 0.706 -1.306 -0.122

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46222.41922.77481.01631.01402.16452.08013.37932.73162.2046
C21.46221.52012.41292.05802.06381.10491.09902.16412.15942.3769
C32.41921.52011.40912.77983.30602.16032.14251.09881.10801.9026
O42.77482.41291.40913.29573.61213.36022.68122.03492.07760.9690
H51.01632.05802.77983.29571.63222.39902.92973.77882.67682.7554
H61.01402.06383.30603.61211.63222.57642.30444.16223.70722.9856
H72.16451.10492.16033.36022.39902.57641.78122.50602.47463.4191
H82.08011.09902.14252.68122.92972.30441.78122.46233.06102.6853
H93.37932.16411.09882.03493.77884.16222.50602.46231.77952.7895
H102.73162.15941.10802.07762.67683.70722.47463.06101.77952.4298
H112.20462.37691.90260.96902.75542.98563.41912.68532.78952.4298

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.404 N1 C2 H7 114.233
N1 C2 H8 107.768 C2 N1 H5 110.987
C2 N1 H6 111.625 C2 C3 O4 110.861
C2 C3 H9 110.411 C2 C3 H10 109.499
C3 C2 H7 109.751 C3 C2 H8 108.705
C3 O4 H11 104.754 O4 C3 H9 107.830
O4 C3 H10 110.691 H5 N1 H6 107.011
H7 C2 H8 107.842 H9 C3 H10 107.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.382      
2 C 0.737      
3 C 0.979      
4 O -0.532      
5 H 0.027      
6 H -0.015      
7 H -0.174      
8 H -0.304      
9 H -0.238      
10 H -0.263      
11 H 0.163      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.824 1.125 0.560 3.091
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.827 2.166 0.406
y 2.166 -25.935 -0.322
z 0.406 -0.322 -24.862
Traceless
 xyz
x -1.429 2.166 0.406
y 2.166 -0.090 -0.322
z 0.406 -0.322 1.519
Polar
3z2-r23.038
x2-y2-0.892
xy2.166
xz0.406
yz-0.322


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.694 0.085 0.005
y 0.085 6.432 0.084
z 0.005 0.084 5.786


<r2> (average value of r2) Å2
<r2> 86.948
(<r2>)1/2 9.325