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: B2PLYP/cc-pVDZ

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B2PLYP/cc-pVDZ
 hartrees
Energy at 0K-210.177256
Energy at 298.15K-210.186501
HF Energy-209.964210
Nuclear repulsion energy134.621198
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/cc-pVDZ
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 3694 3538 82.24      
2 A 3582 3431 1.52      
3 A 3495 3348 0.29      
4 A 3110 2978 46.89      
5 A 3099 2968 35.85      
6 A 3009 2882 76.60      
7 A 2964 2838 84.50      
8 A 1651 1581 22.26      
9 A 1508 1444 0.16      
10 A 1489 1426 12.58      
11 A 1466 1404 86.99      
12 A 1414 1355 12.02      
13 A 1378 1320 0.98      
14 A 1331 1275 2.62      
15 A 1264 1210 19.96      
16 A 1197 1147 5.49      
17 A 1128 1080 57.04      
18 A 1079 1034 25.83      
19 A 1019 976 12.95      
20 A 953 912 63.98      
21 A 898 860 10.61      
22 A 845 809 61.38      
23 A 603 577 117.60      
24 A 547 523 9.19      
25 A 332 318 0.61      
26 A 285 273 13.38      
27 A 199 191 7.12      

Unscaled Zero Point Vibrational Energy (zpe) 21768.2 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 20847.4 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/cc-pVDZ
ABC
0.47567 0.19117 0.15526

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.341 -0.570 0.117
C2 -0.633 0.662 -0.267
C3 0.795 0.557 0.264
O4 1.390 -0.647 -0.169
H5 -1.632 -0.508 1.095
H6 -2.202 -0.666 -0.421
H7 -1.111 1.597 0.086
H8 -0.597 0.695 -1.367
H9 1.406 1.396 -0.105
H10 0.776 0.628 1.373
H11 0.660 -1.289 -0.110

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47122.41972.74771.02211.01972.17902.08713.38552.73762.1384
C21.47121.52702.41202.05392.06121.10781.10152.17372.16232.3451
C32.41971.52701.41142.77783.30872.17812.14841.10141.11211.8880
O42.74772.41201.41143.27913.60133.37002.68112.04422.09300.9740
H51.02212.05392.77783.27911.62732.39132.92903.78092.67692.7045
H61.01972.06123.30873.60131.62732.56342.30754.16813.70982.9450
H72.17901.10782.17813.37002.39132.56341.78552.53222.48093.3910
H82.08711.10152.14842.68112.92902.30751.78552.46923.06562.6638
H93.38552.17371.10142.04423.78094.16812.53222.46921.78112.7864
H102.73762.16231.11212.09302.67693.70982.48093.06561.78112.4260
H112.13842.34511.88800.97402.70452.94503.39102.66382.78642.4260

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.602 N1 C2 H7 114.588
N1 C2 H8 107.572 C2 N1 H5 109.613
C2 N1 H6 110.374 C2 C3 O4 110.281
C2 C3 H9 110.542 C2 C3 H10 109.028
C3 C2 H7 110.508 C3 C2 H8 108.557
C3 O4 H11 103.117 O4 C3 H9 108.257
O4 C3 H10 111.533 H5 N1 H6 105.690
H7 C2 H8 107.840 H9 C3 H10 107.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.217      
2 C -0.009      
3 C 0.159      
4 O -0.297      
5 H 0.086      
6 H 0.089      
7 H 0.007      
8 H 0.031      
9 H 0.018      
10 H -0.005      
11 H 0.138      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.874 0.977 0.550 3.084
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.968 1.981 0.178
y 1.981 -25.588 -0.308
z 0.178 -0.308 -24.653
Traceless
 xyz
x -0.847 1.981 0.178
y 1.981 -0.278 -0.308
z 0.178 -0.308 1.125
Polar
3z2-r22.250
x2-y2-0.380
xy1.981
xz0.178
yz-0.308


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.424 0.246 0.018
y 0.246 5.122 0.050
z 0.018 0.050 4.758


<r2> (average value of r2) Å2
<r2> 86.419
(<r2>)1/2 9.296