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/aug-cc-pVTZ

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B2PLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-210.310891
Energy at 298.15K-210.319972
HF Energy-210.042752
Nuclear repulsion energy134.466347
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/aug-cc-pVTZ
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 3742 3596 62.50      
2 A 3607 3467 5.88      
3 A 3520 3383 0.67      
4 A 3106 2985 36.06      
5 A 3095 2975 25.90      
6 A 3010 2892 71.03      
7 A 2987 2870 56.15      
8 A 1662 1597 27.69      
9 A 1523 1464 1.08      
10 A 1510 1451 4.81      
11 A 1443 1387 48.79      
12 A 1413 1358 12.74      
13 A 1374 1320 7.86      
14 A 1333 1281 3.05      
15 A 1259 1210 25.70      
16 A 1191 1144 9.00      
17 A 1111 1067 42.82      
18 A 1064 1023 49.72      
19 A 1009 970 7.61      
20 A 928 892 49.18      
21 A 882 848 14.64      
22 A 816 784 87.25      
23 A 545 524 62.96      
24 A 514 494 62.17      
25 A 322 310 0.76      
26 A 255 245 10.41      
27 A 174 167 5.73      

Unscaled Zero Point Vibrational Energy (zpe) 21696.7 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 20850.5 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 B2PLYP/aug-cc-pVTZ
ABC
0.48549 0.18581 0.15296

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.370 -0.561 0.121
C2 -0.635 0.646 -0.277
C3 0.780 0.557 0.272
O4 1.424 -0.627 -0.167
H5 -1.668 -0.503 1.086
H6 -2.198 -0.694 -0.442
H7 -1.101 1.579 0.058
H8 -0.589 0.665 -1.365
H9 1.377 1.399 -0.074
H10 0.751 0.594 1.368
H11 0.752 -1.319 -0.112

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46812.42792.81011.01211.01012.15772.07843.38032.71822.2651
C21.46811.52022.42312.06112.06631.09531.08952.15772.15162.4104
C32.42791.52021.41702.78973.30852.15192.13691.08891.09761.9143
O42.81012.42311.41703.33953.63373.36062.67502.02842.07430.9668
H51.01212.06112.78973.33951.62862.39132.92223.77372.67162.8207
H61.01012.06633.30853.63371.62862.57352.29994.15973.69263.0334
H72.15771.09532.15193.36062.39132.57351.76702.48812.47363.4437
H82.07841.08952.13692.67502.92222.29991.76702.46443.04522.7024
H93.38032.15771.08892.02843.77374.15972.48812.46441.76642.7891
H102.71822.15161.09762.07432.67163.69262.47363.04521.76642.4186
H112.26512.41041.91430.96682.82073.03343.44372.70242.78912.4186

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.665 N1 C2 H7 113.851
N1 C2 H8 107.788 C2 N1 H5 111.072
C2 N1 H6 111.639 C2 C3 O4 111.125
C2 C3 H9 110.491 C2 C3 H10 109.497
C3 C2 H7 109.651 C3 C2 H8 108.818
C3 O4 H11 105.281 O4 C3 H9 107.362
O4 C3 H10 110.514 H5 N1 H6 107.289
H7 C2 H8 107.951 H9 C3 H10 107.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.409      
2 C -0.170      
3 C -0.200      
4 O -0.555      
5 H 0.071      
6 H 0.067      
7 H 0.268      
8 H 0.259      
9 H 0.305      
10 H 0.190      
11 H 0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.779 1.168 0.567 3.067
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.265 2.035 0.501
y 2.035 -26.029 -0.247
z 0.501 -0.247 -25.038
Traceless
 xyz
x -1.731 2.035 0.501
y 2.035 0.122 -0.247
z 0.501 -0.247 1.609
Polar
3z2-r23.218
x2-y2-1.236
xy2.035
xz0.501
yz-0.247


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.699 0.073 -0.003
y 0.073 6.443 0.065
z -0.003 0.065 5.775


<r2> (average value of r2) Å2
<r2> 87.739
(<r2>)1/2 9.367