return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-210.231525
Energy at 298.15K-210.240541
HF Energy-210.231525
Nuclear repulsion energy132.546986
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 BLYP/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 3533 3507 0.72      
2 A 3417 3391 0.53      
3 A 3269 3244 41.47      
4 A 3033 3010 54.30      
5 A 3020 2997 28.74      
6 A 2904 2882 109.20      
7 A 2878 2857 79.64      
8 A 1660 1648 25.39      
9 A 1515 1504 0.16      
10 A 1497 1485 3.98      
11 A 1412 1401 85.85      
12 A 1386 1375 5.40      
13 A 1347 1337 7.01      
14 A 1298 1288 4.97      
15 A 1221 1211 22.56      
16 A 1153 1145 14.77      
17 A 1053 1045 12.64      
18 A 991 984 50.90      
19 A 974 966 3.09      
20 A 861 855 15.11      
21 A 847 840 30.22      
22 A 694 688 235.00      
23 A 634 630 109.46      
24 A 534 530 16.73      
25 A 315 313 0.50      
26 A 266 264 11.37      
27 A 176 174 8.93      

Unscaled Zero Point Vibrational Energy (zpe) 20943.2 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 20784.1 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 BLYP/6-31G
ABC
0.44827 0.18895 0.15070

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.360 -0.552 0.128
C2 -0.641 0.693 -0.259
C3 0.817 0.588 0.252
O4 1.388 -0.692 -0.163
H5 -1.672 -0.575 1.103
H6 -2.106 -0.834 -0.509
H7 -1.118 1.625 0.112
H8 -0.630 0.735 -1.361
H9 1.445 1.386 -0.175
H10 0.832 0.695 1.360
H11 0.611 -1.323 -0.083

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.48862.46022.76631.02411.02142.19052.09913.42222.80622.1270
C21.48861.54872.45812.12742.13111.11091.10252.19952.18912.3800
C32.46021.54871.46162.87553.33892.19942.17231.10131.11271.9517
O42.76632.45811.46163.31293.51403.42352.74662.07822.13271.0042
H51.02412.12742.87553.31291.69012.47592.97883.89732.81882.6792
H61.02142.13113.33893.51401.69012.72252.31684.20123.80332.7937
H72.19051.11092.19943.42352.47592.72251.78862.58952.49513.4236
H82.09911.10252.17232.74662.97882.31681.78862.47703.08922.7225
H93.42222.19951.10132.07823.89734.20122.58952.47701.79132.8360
H102.80622.18911.11272.13272.81883.80332.49513.08921.79132.4905
H112.12702.38001.95171.00422.67922.79373.42362.72252.83602.4905

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.178 N1 C2 H7 114.058
N1 C2 H8 107.273 C2 N1 H5 114.435
C2 N1 H6 114.945 C2 C3 O4 109.450
C2 C3 H9 111.075 C2 C3 H10 109.597
C3 C2 H7 110.498 C3 C2 H8 108.874
C3 O4 H11 103.078 O4 C3 H9 107.531
O4 C3 H10 111.159 H5 N1 H6 111.432
H7 C2 H8 107.812 H9 C3 H10 108.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.664      
2 C -0.130      
3 C 0.016      
4 O -0.577      
5 H 0.272      
6 H 0.277      
7 H 0.102      
8 H 0.137      
9 H 0.124      
10 H 0.094      
11 H 0.347      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.524 1.067 0.545 3.722
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.705 3.211 0.509
y 3.211 -25.208 -0.351
z 0.509 -0.351 -24.392
Traceless
 xyz
x -1.905 3.211 0.509
y 3.211 0.340 -0.351
z 0.509 -0.351 1.565
Polar
3z2-r23.130
x2-y2-1.497
xy3.211
xz0.509
yz-0.351


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.263 0.301 -0.053
y 0.301 5.175 0.129
z -0.053 0.129 4.526


<r2> (average value of r2) Å2
<r2> 88.351
(<r2>)1/2 9.400