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: B3LYPultrafine/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 B3LYPultrafine/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B3LYPultrafine/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYPultrafine/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B3LYPultrafine/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYPultrafine/cc-pVTZ
 hartrees
Energy at 0K-210.477121
Energy at 298.15K-210.486221
HF Energy-210.477121
Nuclear repulsion energy134.427765
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 B3LYPultrafine/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 3716 3592 60.35      
2 A 3582 3463 2.73      
3 A 3500 3383 0.21      
4 A 3070 2968 44.11      
5 A 3060 2958 30.77      
6 A 2974 2875 81.27      
7 A 2942 2844 68.31      
8 A 1657 1601 26.36      
9 A 1514 1464 0.51      
10 A 1498 1448 5.25      
11 A 1441 1393 68.49      
12 A 1407 1360 8.86      
13 A 1374 1328 9.13      
14 A 1327 1282 2.32      
15 A 1254 1213 27.17      
16 A 1190 1150 8.93      
17 A 1102 1065 48.95      
18 A 1057 1022 41.14      
19 A 1004 971 8.62      
20 A 926 895 53.10      
21 A 874 845 13.65      
22 A 815 788 88.28      
23 A 555 537 93.56      
24 A 527 509 33.34      
25 A 322 312 0.57      
26 A 259 250 11.25      
27 A 177 172 6.43      

Unscaled Zero Point Vibrational Energy (zpe) 21561.1 cm-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 20843.1 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 B3LYPultrafine/cc-pVTZ
ABC
0.48283 0.18667 0.15299

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.367 -0.561 0.120
C2 -0.635 0.651 -0.270
C3 0.788 0.557 0.266
O4 1.416 -0.635 -0.166
H5 -1.672 -0.506 1.085
H6 -2.193 -0.695 -0.447
H7 -1.101 1.584 0.071
H8 -0.597 0.679 -1.361
H9 1.386 1.395 -0.094
H10 0.769 0.614 1.365
H11 0.729 -1.314 -0.108

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46942.43242.79881.01311.01112.16282.07943.38432.73742.2390
C21.46941.52402.42332.06202.06651.09751.09112.16082.15602.3982
C32.43241.52401.41462.80233.31112.15952.14001.09101.10051.9090
O42.79882.42331.41463.33433.62083.36412.68422.03172.07860.9679
H51.01312.06202.80233.33431.62912.39272.92233.78912.70042.8002
H61.01112.06653.31113.62081.62912.57972.29544.15973.71103.0067
H72.16281.09752.15953.36412.39272.57971.76732.49972.47313.4328
H82.07941.09112.14002.68422.92232.29541.76732.45953.04952.7019
H93.38432.16081.09102.03173.78914.15972.49972.45951.76662.7881
H102.73742.15601.10052.07862.70043.71102.47313.04951.76662.4262
H112.23902.39821.90900.96792.80023.00673.43282.70192.78812.4262

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.688 N1 C2 H7 114.046
N1 C2 H8 107.690 C2 N1 H5 110.990
C2 N1 H6 111.500 C2 C3 O4 111.049
C2 C3 H9 110.349 C2 C3 H10 109.415
C3 C2 H7 109.863 C3 C2 H8 108.706
C3 O4 H11 104.949 O4 C3 H9 107.661
O4 C3 H10 110.853 H5 N1 H6 107.184
H7 C2 H8 107.709 H9 C3 H10 107.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.344      
2 C -0.103      
3 C 0.062      
4 O -0.371      
5 H 0.135      
6 H 0.140      
7 H 0.069      
8 H 0.093      
9 H 0.077      
10 H 0.040      
11 H 0.201      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.796 1.011 0.527 3.020
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.594 1.980 0.358
y 1.980 -25.632 -0.243
z 0.358 -0.243 -24.745
Traceless
 xyz
x -1.405 1.980 0.358
y 1.980 0.038 -0.243
z 0.358 -0.243 1.368
Polar
3z2-r22.735
x2-y2-0.962
xy1.980
xz0.358
yz-0.243


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.144 0.184 0.030
y 0.184 5.802 0.052
z 0.030 0.052 5.289


<r2> (average value of r2) Å2
<r2> 87.414
(<r2>)1/2 9.350