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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at TPSSh/aug-cc-pVTZ
 hartrees
Energy at 0K-210.480992
Energy at 298.15K-210.490074
HF Energy-210.480992
Nuclear repulsion energy134.513267
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 TPSSh/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 3649 3522 72.09      
2 A 3566 3442 3.25      
3 A 3482 3361 0.38      
4 A 3074 2967 40.23      
5 A 3064 2958 30.12      
6 A 2978 2875 78.47      
7 A 2946 2844 66.82      
8 A 1657 1600 25.36      
9 A 1516 1463 0.44      
10 A 1501 1449 4.70      
11 A 1435 1385 59.69      
12 A 1400 1351 11.09      
13 A 1358 1311 6.79      
14 A 1320 1274 3.03      
15 A 1245 1201 25.83      
16 A 1179 1138 9.49      
17 A 1091 1053 43.71      
18 A 1049 1012 46.89      
19 A 995 961 9.15      
20 A 919 887 54.32      
21 A 873 843 9.92      
22 A 810 782 77.22      
23 A 577 557 102.26      
24 A 522 504 10.61      
25 A 312 301 0.77      
26 A 261 252 10.40      
27 A 172 166 6.23      

Unscaled Zero Point Vibrational Energy (zpe) 21475.1 cm-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 20727.8 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 TPSSh/aug-cc-pVTZ
ABC
0.47606 0.18973 0.15419

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.352 -0.563 0.120
C2 -0.634 0.662 -0.267
C3 0.793 0.563 0.263
O4 1.398 -0.647 -0.166
H5 -1.650 -0.519 1.089
H6 -2.184 -0.696 -0.442
H7 -1.106 1.587 0.091
H8 -0.605 0.696 -1.358
H9 1.402 1.387 -0.113
H10 0.786 0.622 1.362
H11 0.682 -1.304 -0.119

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47232.42712.76591.01511.01312.16452.08043.38322.74222.1773
C21.47231.52502.41922.06552.06901.09821.09202.16672.16112.3699
C32.42711.52501.41932.79683.30872.16412.14461.09181.10111.9085
O42.76592.41921.41933.29873.59333.36552.69072.03562.07850.9725
H51.01512.06552.79683.29871.63152.39292.92503.79412.70382.7409
H61.01312.06903.30873.59331.63152.58072.29594.16103.71712.9475
H72.16451.09822.16413.36552.39292.58071.77282.52422.47503.4050
H82.08041.09202.14462.69072.92502.29591.77282.46123.05612.6816
H93.38322.16671.09182.03563.79414.16102.52422.46121.77252.7859
H102.74222.16111.10112.07852.70383.71712.47503.05611.77252.4316
H112.17732.36991.90850.97252.74092.94753.40502.68162.78592.4316

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.131 N1 C2 H7 113.929
N1 C2 H8 107.516 C2 N1 H5 110.935
C2 N1 H6 111.366 C2 C3 O4 110.448
C2 C3 H9 110.699 C2 C3 H10 109.705
C3 C2 H7 110.115 C3 C2 H8 108.946
C3 O4 H11 104.306 O4 C3 H9 107.599
O4 C3 H10 110.474 H5 N1 H6 107.108
H7 C2 H8 108.082 H9 C3 H10 107.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.313      
2 C 0.227      
3 C 0.181      
4 O -0.575      
5 H 0.014      
6 H 0.003      
7 H 0.078      
8 H 0.069      
9 H 0.124      
10 H 0.022      
11 H 0.169      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.827 1.186 0.540 3.113
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.861 0.070 0.002
y 0.070 6.554 0.083
z 0.002 0.083 5.861


<r2> (average value of r2) Å2
<r2> 87.034
(<r2>)1/2 9.329