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: B3LYP/3-21G

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 B3LYP/3-21G
Rotational Constants (cm-1) from geometry optimized at B3LYP/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/3-21G
Rotational Constants (cm-1) from geometry optimized at B3LYP/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-209.220994
Energy at 298.15K-209.230293
HF Energy-209.220994
Nuclear repulsion energy134.015134
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 B3LYP/3-21G
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 3515 3392 1.19      
2 A 3415 3295 0.25      
3 A 3210 3097 82.82      
4 A 3115 3005 32.70      
5 A 3088 2980 48.08      
6 A 3017 2911 65.13      
7 A 2946 2843 90.57      
8 A 1711 1651 24.43      
9 A 1584 1528 0.66      
10 A 1549 1495 13.26      
11 A 1495 1443 124.67      
12 A 1420 1370 1.56      
13 A 1400 1351 3.80      
14 A 1339 1292 2.50      
15 A 1268 1224 22.44      
16 A 1193 1151 12.79      
17 A 1072 1035 5.69      
18 A 1036 1000 49.16      
19 A 1003 968 2.11      
20 A 905 873 34.76      
21 A 865 835 12.54      
22 A 799 771 189.30      
23 A 734 709 98.33      
24 A 558 538 10.92      
25 A 342 330 2.57      
26 A 303 293 12.11      
27 A 199 192 11.00      

Unscaled Zero Point Vibrational Energy (zpe) 21540.4 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 20784.4 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 B3LYP/3-21G
ABC
0.44344 0.20009 0.15646

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.312 -0.557 0.124
C2 -0.628 0.716 -0.250
C3 0.831 0.581 0.245
O4 1.326 -0.715 -0.163
H5 -1.605 -0.568 1.105
H6 -2.102 -0.783 -0.483
H7 -1.105 1.623 0.146
H8 -0.621 0.765 -1.342
H9 1.458 1.358 -0.202
H10 0.847 0.716 1.341
H11 0.479 -1.268 -0.098

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.49262.42932.65771.02431.02182.19062.09183.38342.78571.9393
C21.49261.54642.42312.10672.11511.09931.09352.18322.16902.2765
C32.42931.54641.44572.82773.31562.20132.15891.09411.10491.9129
O42.65772.42311.44573.19703.44333.38722.71532.07812.13061.0133
H51.02432.10672.82773.19701.67822.44352.95553.84742.77752.5066
H61.02182.11513.31563.44331.67822.67982.30834.16393.77742.6541
H72.19061.09932.20133.38722.44352.67981.78472.60012.46173.3059
H82.09181.09352.15892.71532.95552.30831.78472.44423.05872.6253
H93.38342.18321.09412.07813.84744.16392.60012.44421.77992.8047
H102.78572.16901.10492.13062.77753.77742.46173.05871.77992.4783
H111.93932.27651.91291.01332.50662.65413.30592.62532.80472.4783

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 106.133 N1 C2 H7 114.537
N1 C2 H8 106.959 C2 N1 H5 112.319
C2 N1 H6 113.207 C2 C3 O4 108.110
C2 C3 H9 110.371 C2 C3 H10 108.642
C3 C2 H7 111.498 C3 C2 H8 108.512
C3 O4 H11 100.669 O4 C3 H9 109.025
O4 C3 H10 112.621 H5 N1 H6 110.200
H7 C2 H8 108.954 H9 C3 H10 108.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.671      
2 C -0.283      
3 C -0.104      
4 O -0.575      
5 H 0.278      
6 H 0.284      
7 H 0.172      
8 H 0.215      
9 H 0.189      
10 H 0.152      
11 H 0.344      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.593 1.212 0.509 3.826
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.706 3.183 0.285
y 3.183 -25.240 -0.426
z 0.285 -0.426 -24.082
Traceless
 xyz
x -1.045 3.183 0.285
y 3.183 -0.347 -0.426
z 0.285 -0.426 1.392
Polar
3z2-r22.783
x2-y2-0.466
xy3.183
xz0.285
yz-0.426


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.764 0.372 -0.004
y 0.372 4.600 0.117
z -0.004 0.117 4.155


<r2> (average value of r2) Å2
<r2> 85.573
(<r2>)1/2 9.251