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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B2PLYP/TZVP

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 B2PLYP/TZVP
Rotational Constants (cm-1) from geometry optimized at B2PLYP/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B2PLYP/TZVP
Rotational Constants (cm-1) from geometry optimized at B2PLYP/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B2PLYP/TZVP
 hartrees
Energy at 0K-210.261645
Energy at 298.15K-210.270801
HF Energy-210.034355
Nuclear repulsion energy134.523305
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 B2PLYP/TZVP
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 3741 3570 64.31      
2 A 3620 3455 3.77      
3 A 3529 3368 0.70      
4 A 3118 2976 41.88      
5 A 3108 2966 27.80      
6 A 3017 2880 75.94      
7 A 2992 2856 64.13      
8 A 1670 1594 34.48      
9 A 1530 1460 1.21      
10 A 1513 1444 4.83      
11 A 1460 1394 56.75      
12 A 1425 1360 11.02      
13 A 1388 1325 7.82      
14 A 1340 1279 2.66      
15 A 1265 1207 25.26      
16 A 1202 1147 11.43      
17 A 1113 1062 40.84      
18 A 1069 1021 42.58      
19 A 1015 968 8.43      
20 A 935 892 63.32      
21 A 887 847 18.00      
22 A 828 790 98.43      
23 A 574 548 128.12      
24 A 535 510 21.69      
25 A 329 314 0.58      
26 A 266 254 13.15      
27 A 182 174 6.35      

Unscaled Zero Point Vibrational Energy (zpe) 21824.3 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 20829.1 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 B2PLYP/TZVP
ABC
0.48328 0.18694 0.15343

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.366 -0.559 0.122
C2 -0.633 0.650 -0.274
C3 0.785 0.557 0.270
O4 1.416 -0.633 -0.168
H5 -1.668 -0.502 1.087
H6 -2.189 -0.700 -0.448
H7 -1.100 1.583 0.062
H8 -0.588 0.668 -1.364
H9 1.384 1.396 -0.084
H10 0.758 0.605 1.367
H11 0.729 -1.312 -0.101

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46842.42782.79791.01281.01072.16002.07803.38062.72382.2371
C21.46841.52152.42002.06212.06711.09661.09042.15922.15252.3948
C32.42781.52151.41662.79423.30732.15622.13671.08971.09891.9067
O42.79792.42001.41663.33203.61643.36102.67222.03092.07870.9683
H51.01282.06212.79423.33201.63262.39262.92263.78042.68192.7951
H61.01072.06713.30733.61641.63262.58052.29614.15833.69913.0014
H72.16001.09662.15623.36102.39262.58051.76972.49572.47303.4287
H82.07801.09042.13672.67222.92262.29611.76972.46123.04562.6926
H93.38062.15921.08972.03093.78044.15832.49572.46121.76752.7861
H102.72382.15251.09892.07872.68193.69912.47303.04561.76752.4149
H112.23712.39481.90670.96832.79513.00143.42872.69262.78612.4149

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.569 N1 C2 H7 113.943
N1 C2 H8 107.680 C2 N1 H5 111.085
C2 N1 H6 111.646 C2 C3 O4 110.856
C2 C3 H9 110.465 C2 C3 H10 109.391
C3 C2 H7 109.821 C3 C2 H8 108.655
C3 O4 H11 104.592 O4 C3 H9 107.534
O4 C3 H10 110.817 H5 N1 H6 107.571
H7 C2 H8 108.039 H9 C3 H10 107.717
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.479      
2 C -0.204      
3 C -0.021      
4 O -0.385      
5 H 0.203      
6 H 0.212      
7 H 0.099      
8 H 0.120      
9 H 0.104      
10 H 0.080      
11 H 0.272      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.996 1.187 0.593 3.277
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.104 2.142 0.483
y 2.142 -25.917 -0.272
z 0.483 -0.272 -24.929
Traceless
 xyz
x -1.681 2.142 0.483
y 2.142 0.099 -0.272
z 0.483 -0.272 1.581
Polar
3z2-r23.162
x2-y2-1.187
xy2.142
xz0.483
yz-0.272


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.850 0.168 0.012
y 0.168 5.654 0.056
z 0.012 0.056 5.167


<r2> (average value of r2) Å2
<r2> 87.458
(<r2>)1/2 9.352