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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: M06-2X/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 M06-2X/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at M06-2X/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at M06-2X/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at M06-2X/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at M06-2X/aug-cc-pVTZ
 hartrees
Energy at 0K-210.383770
Energy at 298.15K-210.392911
HF Energy-210.383770
Nuclear repulsion energy134.834131
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 M06-2X/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 3804 3636 73.84      
2 A 3617 3457 10.01      
3 A 3532 3375 2.15      
4 A 3114 2976 29.31      
5 A 3101 2964 24.23      
6 A 3030 2896 52.89      
7 A 3005 2872 51.58      
8 A 1651 1578 32.04      
9 A 1516 1449 1.47      
10 A 1502 1435 5.27      
11 A 1442 1378 51.53      
12 A 1405 1342 13.62      
13 A 1370 1309 7.90      
14 A 1327 1268 2.85      
15 A 1257 1201 28.09      
16 A 1193 1140 3.15      
17 A 1140 1089 70.11      
18 A 1089 1041 38.96      
19 A 1008 963 7.06      
20 A 933 892 43.61      
21 A 896 857 11.58      
22 A 819 783 92.81      
23 A 546 522 55.10      
24 A 510 488 78.36      
25 A 332 317 1.12      
26 A 269 258 9.92      
27 A 187 178 5.20      

Unscaled Zero Point Vibrational Energy (zpe) 21797.4 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 20831.7 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 M06-2X/aug-cc-pVTZ
ABC
0.48850 0.18687 0.15424

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.366 -0.558 0.120
C2 -0.632 0.644 -0.280
C3 0.777 0.551 0.276
O4 1.419 -0.621 -0.170
H5 -1.642 -0.505 1.093
H6 -2.207 -0.683 -0.426
H7 -1.099 1.579 0.046
H8 -0.576 0.655 -1.369
H9 1.374 1.401 -0.054
H10 0.737 0.576 1.374
H11 0.754 -1.319 -0.125

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46412.41852.80051.01241.01012.15492.07723.37302.69792.2657
C21.46411.51822.41172.05582.06421.09531.09042.15632.14802.4077
C32.41851.51821.40852.76333.30472.15182.13341.08981.09841.9130
O42.80052.41171.40853.31273.63493.35032.65462.02602.06890.9651
H51.01242.05582.76333.31271.63012.39472.92333.74772.62782.8080
H61.01012.06423.30473.63491.63012.56252.31084.15993.67243.0429
H72.15491.09532.15183.35032.39472.56251.76942.48142.47733.4440
H82.07721.09042.13342.65462.92332.31081.76942.46803.04202.6859
H93.37302.15631.08982.02603.74774.15992.48142.46801.76772.7911
H102.69792.14801.09842.06892.62783.67242.47733.04201.76772.4164
H112.26572.40771.91300.96512.80803.04293.44402.68592.79112.4164

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.364 N1 C2 H7 113.919
N1 C2 H8 107.920 C2 N1 H5 110.908
C2 N1 H6 111.772 C2 C3 O4 110.924
C2 C3 H9 110.464 C2 C3 H10 109.304
C3 C2 H7 109.781 C3 C2 H8 108.627
C3 O4 H11 105.890 O4 C3 H9 107.693
O4 C3 H10 110.626 H5 N1 H6 107.408
H7 C2 H8 108.103 H9 C3 H10 107.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.551      
2 C -0.191      
3 C -0.353      
4 O -0.633      
5 H 0.126      
6 H 0.112      
7 H 0.275      
8 H 0.330      
9 H 0.359      
10 H 0.244      
11 H 0.281      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.769 1.132 0.588 3.049
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.028 1.945 0.498
y 1.945 -25.743 -0.252
z 0.498 -0.252 -24.850
Traceless
 xyz
x -1.732 1.945 0.498
y 1.945 0.196 -0.252
z 0.498 -0.252 1.536
Polar
3z2-r23.072
x2-y2-1.286
xy1.945
xz0.498
yz-0.252


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.465 0.128 -0.003
y 0.128 6.230 0.050
z -0.003 0.050 5.626


<r2> (average value of r2) Å2
<r2> 87.123
(<r2>)1/2 9.334