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/6-31+G**

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/6-31+G**
Rotational Constants (cm-1) from geometry optimized at HF/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at HF/6-31+G**
Rotational Constants (cm-1) from geometry optimized at HF/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-209.127963
Energy at 298.15K-209.137230
HF Energy-209.127963
Nuclear repulsion energy134.972842
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/6-31+G**
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 4145 3748 81.26      
2 A 3848 3479 7.80      
3 A 3755 3396 1.55      
4 A 3250 2939 63.07      
5 A 3235 2925 41.49      
6 A 3151 2849 103.28      
7 A 3137 2836 57.50      
8 A 1802 1630 45.90      
9 A 1644 1487 0.85      
10 A 1629 1473 3.36      
11 A 1575 1424 49.84      
12 A 1535 1388 26.78      
13 A 1481 1339 12.69      
14 A 1439 1301 4.27      
15 A 1354 1224 34.28      
16 A 1277 1155 10.17      
17 A 1219 1103 91.95      
18 A 1158 1047 29.17      
19 A 1084 980 14.51      
20 A 1001 905 65.39      
21 A 939 849 27.77      
22 A 883 799 115.59      
23 A 571 516 39.08      
24 A 507 458 156.95      
25 A 346 313 1.50      
26 A 272 246 10.23      
27 A 190 172 5.19      

Unscaled Zero Point Vibrational Energy (zpe) 23212.9 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 20989.1 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 HF/6-31+G**
ABC
0.50093 0.18281 0.15252

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.390 -0.550 0.121
C2 -0.635 0.630 -0.280
C3 0.777 0.542 0.278
O4 1.437 -0.603 -0.172
H5 -1.684 -0.499 1.076
H6 -2.202 -0.691 -0.444
H7 -1.094 1.567 0.041
H8 -0.582 0.643 -1.363
H9 1.360 1.397 -0.044
H10 0.742 0.558 1.369
H11 0.842 -1.335 -0.098

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45752.43172.84321.00060.99902.13862.06873.37362.70732.3766
C21.45751.52072.41432.05312.05621.09081.08462.15022.14902.4654
C32.43171.52071.39692.78883.30372.14602.13311.08361.09111.9158
O42.84322.41431.39693.36343.65033.34092.65532.00592.05080.9460
H51.00062.05312.78883.36341.61752.38482.91033.75722.66242.9088
H60.99902.05623.30373.65031.61752.56112.29094.14803.67573.1305
H72.13861.09082.14603.34092.38482.56111.75672.46132.47993.4910
H82.06871.08462.13312.65532.91032.29091.75672.46583.03672.7459
H93.37362.15021.08362.00593.75724.14802.46132.46581.75522.7811
H102.70732.14901.09112.05082.66243.67572.47993.03671.75522.3973
H112.37662.46541.91580.94602.90883.13053.49102.74592.78112.3973

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 109.460 N1 C2 H7 113.340
N1 C2 H8 108.033 C2 N1 H5 111.940
C2 N1 H6 112.312 C2 C3 O4 111.618
C2 C3 H9 110.177 C2 C3 H10 109.639
C3 C2 H7 109.422 C3 C2 H8 108.765
C3 O4 H11 108.172 O4 C3 H9 107.256
O4 C3 H10 110.429 H5 N1 H6 107.977
H7 C2 H8 107.709 H9 C3 H10 107.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.730      
2 C -0.186      
3 C 0.089      
4 O -0.611      
5 H 0.294      
6 H 0.297      
7 H 0.110      
8 H 0.139      
9 H 0.122      
10 H 0.093      
11 H 0.383      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.966 1.206 0.694 3.277
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.406 1.772 0.676
y 1.772 -25.463 -0.271
z 0.676 -0.271 -24.669
Traceless
 xyz
x -2.339 1.772 0.676
y 1.772 0.574 -0.271
z 0.676 -0.271 1.765
Polar
3z2-r23.530
x2-y2-1.942
xy1.772
xz0.676
yz-0.271


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.295 0.151 0.001
y 0.151 5.254 0.036
z 0.001 0.036 4.833


<r2> (average value of r2) Å2
<r2> 87.759
(<r2>)1/2 9.368