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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B1B95/6-31G(2df,p)

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 B1B95/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at B1B95/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at B1B95/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-210.303319
Energy at 298.15K-210.312502
HF Energy-210.303319
Nuclear repulsion energy135.516600
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 B1B95/6-31G(2df,p)
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 3763 3604 76.13      
2 A 3647 3492 4.06      
3 A 3554 3404 0.83      
4 A 3111 2979 36.64      
5 A 3096 2965 35.60      
6 A 3014 2887 66.68      
7 A 2965 2840 73.23      
8 A 1656 1586 27.97      
9 A 1515 1451 0.30      
10 A 1495 1432 7.94      
11 A 1457 1395 87.00      
12 A 1408 1349 12.85      
13 A 1377 1319 2.38      
14 A 1329 1273 2.84      
15 A 1259 1205 24.13      
16 A 1200 1149 3.22      
17 A 1139 1091 70.69      
18 A 1093 1047 30.55      
19 A 1010 967 8.00      
20 A 937 898 50.35      
21 A 897 859 6.38      
22 A 825 790 85.85      
23 A 579 555 107.64      
24 A 531 509 12.01      
25 A 327 313 0.95      
26 A 274 262 12.12      
27 A 199 191 5.88      

Unscaled Zero Point Vibrational Energy (zpe) 21828.3 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 20905.0 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 B1B95/6-31G(2df,p)
ABC
0.48357 0.19288 0.15695

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.340 -0.559 0.118
C2 -0.630 0.657 -0.265
C3 0.793 0.551 0.262
O4 1.382 -0.643 -0.167
H5 -1.616 -0.516 1.090
H6 -2.185 -0.673 -0.423
H7 -1.099 1.587 0.084
H8 -0.594 0.690 -1.356
H9 1.397 1.386 -0.104
H10 0.776 0.621 1.362
H11 0.662 -1.284 -0.123

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45912.40892.73821.01191.00982.15972.07163.36452.72402.1422
C21.45911.52052.39692.04522.05221.09841.09272.15932.15062.3353
C32.40891.52051.39892.76183.29172.16372.13531.09291.10311.8798
O42.73822.39691.39893.25363.57633.34482.66372.02932.07460.9657
H51.01192.04522.76183.25361.62472.38742.91303.75732.66242.6925
H61.00982.05223.29173.57631.62472.55792.29374.14313.69202.9267
H72.15971.09842.16373.34482.38742.55791.76972.51032.46613.3737
H82.07161.09272.13532.66372.91302.29371.76972.45173.04502.6449
H93.36452.15931.09292.02933.75734.14312.51032.45171.76662.7690
H102.72402.15061.10312.07462.66243.69202.46613.04501.76662.4184
H112.14222.33531.87980.96572.69252.92673.37372.64492.76902.4184

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.878 N1 C2 H7 114.491
N1 C2 H8 107.682 C2 N1 H5 110.412
C2 N1 H6 111.141 C2 C3 O4 110.310
C2 C3 H9 110.361 C2 C3 H10 109.078
C3 C2 H7 110.382 C3 C2 H8 108.491
C3 O4 H11 103.798 O4 C3 H9 108.434
O4 C3 H10 111.487 H5 N1 H6 106.960
H7 C2 H8 107.747 H9 C3 H10 107.121
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.560      
2 C -0.182      
3 C -0.033      
4 O -0.451      
5 H 0.247      
6 H 0.252      
7 H 0.099      
8 H 0.129      
9 H 0.114      
10 H 0.084      
11 H 0.300      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.807 0.948 0.517 3.008
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.492 2.012 0.233
y 2.012 -25.050 -0.300
z 0.233 -0.300 -24.046
Traceless
 xyz
x -0.944 2.012 0.233
y 2.012 -0.281 -0.300
z 0.233 -0.300 1.225
Polar
3z2-r22.450
x2-y2-0.442
xy2.012
xz0.233
yz-0.300


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.466 0.259 0.015
y 0.259 5.152 0.034
z 0.015 0.034 4.781


<r2> (average value of r2) Å2
<r2> 85.285
(<r2>)1/2 9.235