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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B2PLYP/6-31G(2df,p)

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/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at B2PLYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B2PLYP/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at B2PLYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B2PLYP/6-31G(2df,p)
 hartrees
Energy at 0K-210.216606
Energy at 298.15K-210.225780
HF Energy-209.972068
Nuclear repulsion energy134.777363
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/6-31G(2df,p)
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 3755 3586 63.10      
2 A 3622 3459 2.99      
3 A 3533 3374 0.65      
4 A 3117 2977 37.47      
5 A 3105 2966 31.25      
6 A 3021 2885 65.20      
7 A 2982 2847 67.05      
8 A 1670 1595 26.23      
9 A 1532 1463 0.22      
10 A 1514 1446 5.84      
11 A 1466 1400 82.32      
12 A 1423 1359 12.23      
13 A 1391 1329 3.37      
14 A 1339 1279 2.41      
15 A 1269 1212 24.92      
16 A 1204 1149 7.11      
17 A 1126 1075 51.76      
18 A 1079 1030 32.49      
19 A 1020 974 10.95      
20 A 949 906 56.86      
21 A 891 851 11.04      
22 A 837 799 77.36      
23 A 566 540 109.10      
24 A 534 510 16.91      
25 A 328 313 0.65      
26 A 273 260 13.24      
27 A 192 184 6.09      

Unscaled Zero Point Vibrational Energy (zpe) 21868.5 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 20884.5 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 B2PLYP/6-31G(2df,p)
ABC
0.48183 0.18913 0.15465

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.353 -0.566 0.118
C2 -0.635 0.655 -0.271
C3 0.789 0.554 0.269
O4 1.403 -0.636 -0.170
H5 -1.633 -0.510 1.091
H6 -2.203 -0.670 -0.421
H7 -1.106 1.586 0.072
H8 -0.593 0.681 -1.363
H9 1.391 1.395 -0.086
H10 0.762 0.610 1.370
H11 0.700 -1.296 -0.114

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46882.42202.77241.01411.01212.16642.08013.37902.72492.1912
C21.46881.52582.41422.05132.05831.09881.09302.16482.15532.3687
C32.42201.52581.40922.77013.30572.16702.14181.09301.10261.8917
O42.77242.41421.40923.29003.61553.36052.67252.03232.08150.9667
H51.01412.05132.77013.29001.62452.38912.91943.76252.65862.7406
H61.01212.05833.30573.61551.62452.55602.30334.15873.69332.9857
H72.16641.09882.16703.36052.38912.55601.77212.50992.47583.4063
H82.08011.09302.14182.67252.91942.30331.77212.46513.05092.6722
H93.37902.16481.09302.03233.76254.15872.50992.46511.76892.7785
H102.72492.15531.10262.08152.65863.69332.47583.05091.76892.4162
H112.19122.36871.89170.96672.74062.98573.40632.67222.77852.4162

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.946 N1 C2 H7 114.303
N1 C2 H8 107.679 C2 N1 H5 110.063
C2 N1 H6 110.786 C2 C3 O4 110.620
C2 C3 H9 110.417 C2 C3 H10 109.112
C3 C2 H7 110.245 C3 C2 H8 108.617
C3 O4 H11 103.978 O4 C3 H9 107.955
O4 C3 H10 111.339 H5 N1 H6 106.591
H7 C2 H8 107.899 H9 C3 H10 107.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.553      
2 C -0.175      
3 C -0.023      
4 O -0.461      
5 H 0.244      
6 H 0.249      
7 H 0.096      
8 H 0.125      
9 H 0.113      
10 H 0.083      
11 H 0.302      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.781 0.981 0.548 3.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.870 1.872 0.262
y 1.872 -25.260 -0.294
z 0.262 -0.294 -24.306
Traceless
 xyz
x -1.087 1.872 0.262
y 1.872 -0.172 -0.294
z 0.262 -0.294 1.259
Polar
3z2-r22.518
x2-y2-0.610
xy1.872
xz0.262
yz-0.294


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.439 0.256 0.003
y 0.256 5.124 0.032
z 0.003 0.032 4.749


<r2> (average value of r2) Å2
<r2> 86.435
(<r2>)1/2 9.297