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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBEPBE/6-31G(2df,p)
 hartrees
Energy at 0K-210.141608
Energy at 298.15K-210.150705
HF Energy-210.141608
Nuclear repulsion energy134.300360
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/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 3533 3497 81.26      
2 A 3512 3476 1.61      
3 A 3421 3386 0.16      
4 A 3015 2983 33.48      
5 A 2997 2966 37.05      
6 A 2914 2884 71.02      
7 A 2847 2818 82.84      
8 A 1605 1588 23.56      
9 A 1461 1446 0.24      
10 A 1443 1428 22.78      
11 A 1421 1407 84.62      
12 A 1358 1344 6.00      
13 A 1328 1315 0.56      
14 A 1282 1269 2.38      
15 A 1217 1204 19.70      
16 A 1158 1146 4.26      
17 A 1085 1074 49.53      
18 A 1046 1035 34.08      
19 A 978 968 6.59      
20 A 909 899 52.38      
21 A 864 855 6.67      
22 A 799 791 72.92      
23 A 598 592 96.78      
24 A 527 521 7.33      
25 A 318 315 1.00      
26 A 273 270 12.98      
27 A 187 185 7.49      

Unscaled Zero Point Vibrational Energy (zpe) 21047.9 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 20831.1 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/6-31G(2df,p)
ABC
0.47105 0.19122 0.15458

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.341 -0.570 0.117
C2 -0.637 0.669 -0.261
C3 0.804 0.559 0.258
O4 1.387 -0.657 -0.167
H5 -1.627 -0.522 1.098
H6 -2.198 -0.677 -0.428
H7 -1.112 1.603 0.106
H8 -0.613 0.713 -1.363
H9 1.416 1.394 -0.126
H10 0.794 0.647 1.371
H11 0.631 -1.282 -0.115

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47472.42772.74371.02371.02132.18492.08993.39352.75892.1096
C21.47471.53472.42102.06122.06831.10981.10352.18092.17022.3317
C32.42771.53471.41382.78983.31782.18672.15831.10421.11621.8863
O42.74372.42101.41383.27133.59443.37982.70312.05092.10110.9820
H51.02372.06122.78983.27131.63752.40132.93523.79872.70222.6739
H61.02132.06833.31783.59441.63752.58082.30644.17613.73382.9104
H72.18491.10982.18673.37982.40132.58081.78832.54722.47943.3779
H82.08991.10352.15832.70312.93522.30641.78832.47183.07552.6624
H93.39352.18091.10422.05093.79874.17612.54722.47181.78472.7883
H102.75892.17021.11622.10112.70223.73382.47943.07551.78472.4400
H112.10962.33171.88630.98202.67392.91043.37792.66242.78832.4400

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.531 N1 C2 H7 114.693
N1 C2 H8 107.435 C2 N1 H5 109.856
C2 N1 H6 110.603 C2 C3 O4 110.318
C2 C3 H9 110.407 C2 C3 H10 108.874
C3 C2 H7 110.525 C3 C2 H8 108.687
C3 O4 H11 102.378 O4 C3 H9 108.454
O4 C3 H10 111.755 H5 N1 H6 106.392
H7 C2 H8 107.797 H9 C3 H10 106.983
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.511      
2 C -0.196      
3 C -0.065      
4 O -0.394      
5 H 0.237      
6 H 0.242      
7 H 0.096      
8 H 0.125      
9 H 0.111      
10 H 0.080      
11 H 0.277      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.816 0.911 0.488 2.999
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.462 2.067 0.160
y 2.067 -25.430 -0.347
z 0.160 -0.347 -24.324
Traceless
 xyz
x -0.585 2.067 0.160
y 2.067 -0.537 -0.347
z 0.160 -0.347 1.122
Polar
3z2-r22.243
x2-y2-0.032
xy2.067
xz0.160
yz-0.347


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.818 0.236 0.013
y 0.236 5.402 0.052
z 0.013 0.052 4.964


<r2> (average value of r2) Å2
<r2> 86.456
(<r2>)1/2 9.298