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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B2PLYP/6-31G

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 B2PLYP/6-31G
Rotational Constants (cm-1) from geometry optimized at B2PLYP/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B2PLYP/6-31G
Rotational Constants (cm-1) from geometry optimized at B2PLYP/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-210.012700
Energy at 298.15K-210.021837
HF Energy-209.873270
Nuclear repulsion energy133.476124
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 B2PLYP/6-31G
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 3677 3677 3.91      
2 A 3558 3558 0.09      
3 A 3537 3537 38.25      
4 A 3145 3145 44.03      
5 A 3124 3124 28.14      
6 A 3022 3022 93.30      
7 A 3009 3009 54.94      
8 A 1730 1730 33.23      
9 A 1576 1576 0.30      
10 A 1558 1558 3.24      
11 A 1453 1453 64.80      
12 A 1448 1448 5.58      
13 A 1399 1399 15.81      
14 A 1354 1354 4.96      
15 A 1273 1273 25.55      
16 A 1198 1198 17.34      
17 A 1113 1113 12.98      
18 A 1043 1043 57.44      
19 A 1016 1016 2.69      
20 A 905 905 19.38      
21 A 889 889 37.55      
22 A 732 732 247.74      
23 A 621 621 164.48      
24 A 544 544 16.23      
25 A 328 328 0.37      
26 A 267 267 10.48      
27 A 185 185 8.18      

Unscaled Zero Point Vibrational Energy (zpe) 21853.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21853.0 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 B2PLYP/6-31G
ABC
0.45967 0.18913 0.15229

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.363 -0.544 0.130
C2 -0.636 0.677 -0.268
C3 0.800 0.582 0.261
O4 1.393 -0.671 -0.164
H5 -1.669 -0.560 1.097
H6 -2.097 -0.835 -0.501
H7 -1.111 1.610 0.075
H8 -0.606 0.700 -1.361
H9 1.423 1.385 -0.141
H10 0.800 0.662 1.359
H11 0.671 -1.337 -0.088

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47592.44282.77481.01371.01142.16962.08483.39962.76492.1940
C21.47591.53372.43882.11162.11591.10131.09412.18132.17042.4078
C32.44281.53371.45042.84613.31492.17772.14991.09201.10131.9552
O42.77482.43881.45043.31283.51073.39572.70382.05662.10920.9851
H51.01372.11162.84613.31281.67742.46292.95983.85652.76722.7348
H61.01142.11593.31493.51071.67742.69922.30704.17773.75502.8436
H72.16961.10132.17773.39572.46292.69921.77372.55282.48983.4475
H82.08481.09412.14992.70382.95982.30701.77372.46483.06252.7204
H93.39962.18131.09202.05663.85654.17772.55282.46481.77742.8244
H102.76492.17041.10132.10922.76723.75502.48983.06251.77742.4712
H112.19402.40781.95520.98512.73482.84363.44752.72042.82442.4712

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.502 N1 C2 H7 113.880
N1 C2 H8 107.498 C2 N1 H5 114.758
C2 N1 H6 115.301 C2 C3 O4 109.590
C2 C3 H9 111.234 C2 C3 H10 109.820
C3 C2 H7 110.395 C3 C2 H8 108.635
C3 O4 H11 105.188 O4 C3 H9 107.139
O4 C3 H10 110.758 H5 N1 H6 111.844
H7 C2 H8 107.778 H9 C3 H10 108.267
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.751      
2 C -0.148      
3 C 0.020      
4 O -0.646      
5 H 0.296      
6 H 0.303      
7 H 0.123      
8 H 0.159      
9 H 0.147      
10 H 0.115      
11 H 0.381      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.515 1.132 0.601 3.742
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.318 3.109 0.646
y 3.109 -25.026 -0.266
z 0.646 -0.266 -24.416
Traceless
 xyz
x -2.597 3.109 0.646
y 3.109 0.841 -0.266
z 0.646 -0.266 1.756
Polar
3z2-r23.511
x2-y2-2.292
xy3.109
xz0.646
yz-0.266


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.832 0.331 -0.059
y 0.331 4.877 0.106
z -0.059 0.106 4.340


<r2> (average value of r2) Å2
<r2> 87.748
(<r2>)1/2 9.367