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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3PW91/TZVP

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 B3PW91/TZVP
Rotational Constants (cm-1) from geometry optimized at B3PW91/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3PW91/TZVP
Rotational Constants (cm-1) from geometry optimized at B3PW91/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-210.393325
Energy at 298.15K-210.402467
HF Energy-210.393325
Nuclear repulsion energy134.813360
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 B3PW91/TZVP
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 3713 3581 75.72      
2 A 3619 3490 4.82      
3 A 3530 3404 0.94      
4 A 3090 2980 40.66      
5 A 3081 2971 28.83      
6 A 2992 2885 76.22      
7 A 2958 2852 70.37      
8 A 1659 1599 35.67      
9 A 1509 1455 1.31      
10 A 1491 1438 6.25      
11 A 1444 1393 64.27      
12 A 1404 1354 9.39      
13 A 1370 1321 6.04      
14 A 1326 1279 2.78      
15 A 1251 1207 25.99      
16 A 1192 1150 7.00      
17 A 1115 1075 53.84      
18 A 1074 1035 44.59      
19 A 1004 968 6.03      
20 A 920 887 53.67      
21 A 885 854 12.28      
22 A 808 780 112.15      
23 A 587 566 127.79      
24 A 534 515 16.50      
25 A 325 313 0.56      
26 A 270 260 11.85      
27 A 179 173 6.79      

Unscaled Zero Point Vibrational Energy (zpe) 21664.6 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 20891.2 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 B3PW91/TZVP
ABC
0.48207 0.18931 0.15444

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.357 -0.556 0.120
C2 -0.632 0.655 -0.265
C3 0.792 0.556 0.261
O4 1.400 -0.642 -0.165
H5 -1.658 -0.518 1.087
H6 -2.177 -0.705 -0.452
H7 -1.097 1.588 0.085
H8 -0.600 0.690 -1.357
H9 1.394 1.390 -0.110
H10 0.782 0.623 1.361
H11 0.694 -1.304 -0.108

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46312.42432.77341.01311.01092.16002.07543.37732.73972.1951
C21.46311.52192.41362.06242.06651.09951.09322.16072.15532.3712
C32.42431.52191.40962.79943.30402.16032.13861.09281.10261.8991
O42.77342.41361.40963.30643.58973.35792.68262.03292.07670.9696
H51.01312.06242.79943.30641.63492.39792.92383.79212.70672.7525
H61.01092.06653.30403.58971.63492.59042.29174.15393.71572.9533
H72.16001.09952.16033.35792.39792.59041.77052.50662.46793.4074
H82.07541.09322.13862.68262.92382.29171.77052.45333.05002.6848
H93.37732.16071.09282.03293.79214.15392.50662.45331.76862.7833
H102.73972.15531.10262.07672.70673.71572.46793.05001.76862.4253
H112.19512.37121.89910.96962.75252.95333.40742.68482.78332.4253

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.596 N1 C2 H7 114.144
N1 C2 H8 107.685 C2 N1 H5 111.496
C2 N1 H6 111.999 C2 C3 O4 110.784
C2 C3 H9 110.371 C2 C3 H10 109.377
C3 C2 H7 109.949 C3 C2 H8 108.616
C3 O4 H11 104.392 O4 C3 H9 107.988
O4 C3 H10 110.927 H5 N1 H6 107.752
H7 C2 H8 107.702 H9 C3 H10 107.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.497      
2 C -0.238      
3 C -0.051      
4 O -0.377      
5 H 0.214      
6 H 0.223      
7 H 0.112      
8 H 0.134      
9 H 0.115      
10 H 0.090      
11 H 0.276      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.033 1.151 0.567 3.294
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.597 2.305 0.436
y 2.305 -25.598 -0.308
z 0.436 -0.308 -24.556
Traceless
 xyz
x -1.519 2.305 0.436
y 2.305 -0.022 -0.308
z 0.436 -0.308 1.541
Polar
3z2-r23.083
x2-y2-0.998
xy2.305
xz0.436
yz-0.308


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.900 0.163 0.021
y 0.163 5.691 0.063
z 0.021 0.063 5.191


<r2> (average value of r2) Å2
<r2> 86.750
(<r2>)1/2 9.314