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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-207.940624
Energy at 298.15K-207.949995
HF Energy-207.940624
Nuclear repulsion energy134.565139
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 HF/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 3809 3449 59.17      
2 A 3771 3415 4.49      
3 A 3672 3325 1.36      
4 A 3276 2967 53.44      
5 A 3264 2956 27.57      
6 A 3184 2884 71.36      
7 A 3166 2868 60.23      
8 A 1843 1669 31.63      
9 A 1696 1536 0.21      
10 A 1666 1509 2.90      
11 A 1556 1409 70.97      
12 A 1542 1396 8.63      
13 A 1507 1365 22.96      
14 A 1448 1312 3.27      
15 A 1369 1239 35.95      
16 A 1283 1162 15.97      
17 A 1159 1050 27.39      
18 A 1110 1005 54.16      
19 A 1076 974 2.64      
20 A 980 887 39.97      
21 A 913 827 17.49      
22 A 825 747 215.65      
23 A 640 580 195.01      
24 A 568 514 13.24      
25 A 345 312 0.58      
26 A 296 268 11.41      
27 A 205 186 7.86      

Unscaled Zero Point Vibrational Energy (zpe) 23084.7 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 20905.5 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 HF/3-21G
ABC
0.46411 0.19297 0.15533

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.347 -0.548 0.129
C2 -0.629 0.681 -0.273
C3 0.800 0.572 0.268
O4 1.373 -0.666 -0.168
H5 -1.622 -0.553 1.096
H6 -2.119 -0.786 -0.466
H7 -1.103 1.597 0.068
H8 -0.586 0.695 -1.353
H9 1.415 1.375 -0.111
H10 0.780 0.637 1.353
H11 0.658 -1.322 -0.118

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47922.42582.73891.00541.00352.16052.07883.37412.72592.1638
C21.47921.53162.41522.09312.10041.08651.08142.16462.15192.3859
C32.42581.53161.43232.79573.30252.17102.13591.07991.08681.9381
O42.73892.41521.43233.25293.50723.36312.66292.04162.08850.9713
H51.00542.09312.79573.25291.65592.43932.93733.79412.69332.6957
H61.00352.10043.30253.50721.65592.64582.30934.15793.70732.8503
H72.16051.08652.17103.36312.43932.64581.76102.53442.47443.4147
H82.07881.08142.13592.66292.93732.30931.76102.45083.03162.6717
H93.37412.16461.07992.04163.79414.15792.53442.45081.75772.8005
H102.72592.15191.08682.08852.69333.70732.47443.03161.75772.4528
H112.16382.38591.93810.97132.69572.85033.41472.67172.80052.4528

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.338 N1 C2 H7 113.836
N1 C2 H8 107.533 C2 N1 H5 113.419
C2 N1 H6 114.192 C2 C3 O4 109.107
C2 C3 H9 110.772 C2 C3 H10 109.361
C3 C2 H7 110.891 C3 C2 H8 108.422
C3 O4 H11 105.882 O4 C3 H9 107.898
O4 C3 H10 111.266 H5 N1 H6 111.032
H7 C2 H8 108.647 H9 C3 H10 108.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.808      
2 C -0.264      
3 C -0.047      
4 O -0.698      
5 H 0.305      
6 H 0.312      
7 H 0.186      
8 H 0.233      
9 H 0.209      
10 H 0.174      
11 H 0.398      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.412 1.306 0.617 3.705
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.937 2.825 0.597
y 2.825 -24.772 -0.276
z 0.597 -0.276 -24.091
Traceless
 xyz
x -2.505 2.825 0.597
y 2.825 0.742 -0.276
z 0.597 -0.276 1.763
Polar
3z2-r23.526
x2-y2-2.165
xy2.825
xz0.597
yz-0.276


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.241 0.438 -0.002
y 0.438 4.273 0.064
z -0.002 0.064 3.963


<r2> (average value of r2) Å2
<r2> 86.236
(<r2>)1/2 9.286