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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-210.134999
Energy at 298.15K-210.144185
HF Energy-210.134999
Nuclear repulsion energy134.360226
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/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 3474 3454 1.66      
2 A 3440 3420 113.35      
3 A 3385 3365 0.35      
4 A 3009 2992 37.14      
5 A 2991 2973 42.69      
6 A 2906 2889 79.55      
7 A 2831 2814 101.21      
8 A 1584 1575 20.39      
9 A 1438 1430 0.39      
10 A 1432 1424 97.14      
11 A 1412 1403 18.43      
12 A 1349 1341 5.86      
13 A 1314 1306 0.43      
14 A 1273 1266 2.87      
15 A 1211 1204 15.57      
16 A 1152 1145 2.60      
17 A 1087 1081 58.51      
18 A 1047 1041 25.73      
19 A 974 969 6.86      
20 A 909 904 58.91      
21 A 872 867 5.22      
22 A 805 800 62.05      
23 A 646 642 95.01      
24 A 539 535 7.91      
25 A 326 324 1.06      
26 A 287 286 12.25      
27 A 200 199 8.22      

Unscaled Zero Point Vibrational Energy (zpe) 20945.4 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 20823.9 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/cc-pVDZ
ABC
0.46511 0.19452 0.15589

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/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 1.367 -0.670 -0.166
H5 -1.624 -0.524 1.101
H6 -2.188 -0.681 -0.431
H7 -1.113 1.614 0.123
H8 -0.618 0.730 -1.364
H9 1.432 1.390 -0.149
H10 0.811 0.665 1.371
H11 0.581 -1.271 -0.113

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47532.42002.70801.03071.02782.19502.09383.39352.76882.0433
C21.47531.53422.41422.06552.07271.11711.11032.18742.17522.3016
C32.42001.53421.41432.79673.31612.19622.16271.11111.12431.8824
O42.70802.41421.41433.25103.56493.38392.70872.06152.11040.9907
H51.03072.06552.79673.25101.64002.40602.94353.81632.72332.6257
H61.02782.07273.31613.56491.64002.59372.30874.18043.74902.8493
H72.19501.11712.19623.38392.40602.59371.79902.56962.48233.3543
H82.09381.11032.16272.70872.94352.30871.79902.47283.08662.6475
H93.39352.18741.11112.06153.81634.18042.56962.47281.79432.7945
H102.76882.17521.12432.11042.72333.74902.48233.08661.79432.4510
H112.04332.30161.88240.99072.62572.84933.35432.64752.79452.4510

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.031 N1 C2 H7 115.015
N1 C2 H8 107.308 C2 N1 H5 109.743
C2 N1 H6 110.517 C2 C3 O4 109.859
C2 C3 H9 110.541 C2 C3 H10 108.838
C3 C2 H7 110.885 C3 C2 H8 108.669
C3 O4 H11 101.560 O4 C3 H9 108.839
O4 C3 H10 111.961 H5 N1 H6 105.629
H7 C2 H8 107.738 H9 C3 H10 106.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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
  -2.931 0.889 0.482 3.101
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.500 2.241 0.075
y 2.241 -25.677 -0.357
z 0.075 -0.357 -24.650
Traceless
 xyz
x -0.336 2.241 0.075
y 2.241 -0.602 -0.357
z 0.075 -0.357 0.939
Polar
3z2-r21.877
x2-y20.177
xy2.241
xz0.075
yz-0.357


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.824 0.212 0.032
y 0.212 5.419 0.079
z 0.032 0.079 4.986


<r2> (average value of r2) Å2
<r2> 86.118
(<r2>)1/2 9.280