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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B1B95/6-31+G**

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B1B95/6-31+G**
 hartrees
Energy at 0K-210.306850
Energy at 298.15K-210.316001
HF Energy-210.306850
Nuclear repulsion energy135.065617
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 B1B95/6-31+G**
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 3777 3613 81.75      
2 A 3667 3508 8.25      
3 A 3568 3413 0.80      
4 A 3126 2991 39.72      
5 A 3117 2982 28.58      
6 A 3025 2894 77.17      
7 A 2993 2863 70.25      
8 A 1665 1593 40.65      
9 A 1515 1450 1.48      
10 A 1500 1435 5.16      
11 A 1444 1381 61.17      
12 A 1404 1343 16.93      
13 A 1368 1308 5.08      
14 A 1328 1271 4.09      
15 A 1252 1198 25.48      
16 A 1192 1140 4.11      
17 A 1136 1086 71.60      
18 A 1090 1043 45.10      
19 A 1005 961 5.83      
20 A 926 886 58.47      
21 A 894 856 8.45      
22 A 815 780 117.11      
23 A 577 552 131.02      
24 A 530 507 20.67      
25 A 327 313 0.53      
26 A 268 257 10.28      
27 A 194 185 5.43      

Unscaled Zero Point Vibrational Energy (zpe) 21851.9 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 20903.5 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 B1B95/6-31+G**
ABC
0.48311 0.19036 0.15541

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.351 -0.555 0.121
C2 -0.632 0.655 -0.268
C3 0.789 0.555 0.264
O4 1.395 -0.639 -0.167
H5 -1.655 -0.513 1.087
H6 -2.169 -0.713 -0.451
H7 -1.099 1.587 0.077
H8 -0.595 0.684 -1.359
H9 1.395 1.387 -0.101
H10 0.775 0.611 1.364
H11 0.698 -1.309 -0.109

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46022.41542.76321.01281.01072.15732.07323.37082.72482.1960
C21.46021.52042.40682.06022.06581.09861.09262.16122.15442.3767
C32.41541.52041.40592.79153.29702.16012.13691.09211.10161.9023
O42.76322.40681.40593.30033.57663.35202.67072.02742.07110.9686
H51.01282.06022.79153.30031.63402.39552.92203.78442.69182.7570
H61.01072.06583.29703.57661.63402.59162.29184.15143.70342.9484
H72.15731.09862.16013.35202.39552.59161.77052.50772.47333.4132
H82.07321.09262.13692.67072.92202.29181.77052.45713.04892.6842
H93.37082.16121.09212.02743.78444.15142.50772.45711.76942.7846
H102.72482.15441.10162.07112.69183.70342.47333.04891.76942.4209
H112.19602.37671.90230.96862.75702.94843.41322.68422.78462.4209

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.248 N1 C2 H7 114.197
N1 C2 H8 107.741 C2 N1 H5 111.553
C2 N1 H6 112.171 C2 C3 O4 110.603
C2 C3 H9 110.561 C2 C3 H10 109.464
C3 C2 H7 110.088 C3 C2 H8 108.623
C3 O4 H11 104.983 O4 C3 H9 107.844
O4 C3 H10 110.790 H5 N1 H6 107.704
H7 C2 H8 107.797 H9 C3 H10 107.523
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.689      
2 C -0.307      
3 C -0.044      
4 O -0.516      
5 H 0.299      
6 H 0.301      
7 H 0.142      
8 H 0.169      
9 H 0.149      
10 H 0.126      
11 H 0.370      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.069 1.235 0.598 3.362
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.944 2.372 0.511
y 2.372 -25.786 -0.291
z 0.511 -0.291 -24.737
Traceless
 xyz
x -1.683 2.372 0.511
y 2.372 0.055 -0.291
z 0.511 -0.291 1.628
Polar
3z2-r23.256
x2-y2-1.158
xy2.372
xz0.511
yz-0.291


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.963 0.086 0.019
y 0.086 5.783 0.074
z 0.019 0.074 5.240


<r2> (average value of r2) Å2
<r2> 86.559
(<r2>)1/2 9.304