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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B1B95/3-21G

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 B1B95/3-21G
Rotational Constants (cm-1) from geometry optimized at B1B95/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B1B95/3-21G
Rotational Constants (cm-1) from geometry optimized at B1B95/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-209.117399
Energy at 298.15K-209.126742
HF Energy-209.117399
Nuclear repulsion energy135.003905
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 B1B95/3-21G
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 3582 3427 4.20      
2 A 3474 3323 0.44      
3 A 3244 3103 102.40      
4 A 3150 3013 29.74      
5 A 3125 2990 45.98      
6 A 3052 2920 58.31      
7 A 2985 2856 85.37      
8 A 1714 1640 30.43      
9 A 1583 1515 0.59      
10 A 1547 1480 18.78      
11 A 1497 1432 123.79      
12 A 1422 1360 1.26      
13 A 1402 1341 4.54      
14 A 1343 1285 2.43      
15 A 1272 1217 25.33      
16 A 1196 1144 12.10      
17 A 1091 1044 10.44      
18 A 1056 1011 54.83      
19 A 1010 966 0.77      
20 A 912 872 33.04      
21 A 887 848 12.59      
22 A 816 780 201.45      
23 A 740 708 109.15      
24 A 556 532 10.07      
25 A 350 335 2.77      
26 A 304 291 10.97      
27 A 207 198 10.62      

Unscaled Zero Point Vibrational Energy (zpe) 21757.3 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20815.2 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 B1B95/3-21G
ABC
0.44697 0.20457 0.15974

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.297 -0.547 0.127
C2 -0.619 0.714 -0.252
C3 0.829 0.575 0.246
O4 1.303 -0.716 -0.165
H5 -1.583 -0.562 1.106
H6 -2.076 -0.792 -0.480
H7 -1.097 1.624 0.132
H8 -0.603 0.753 -1.342
H9 1.461 1.348 -0.194
H10 0.841 0.704 1.341
H11 0.451 -1.254 -0.101

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.48122.40722.62271.01971.01732.17972.08123.36222.75821.8997
C21.48121.53732.39782.09782.10811.09651.09132.17542.16012.2449
C32.40721.53731.43622.80183.29172.19522.14591.09131.10181.8998
O42.62272.39781.43623.15783.39493.36502.67972.07052.12041.0096
H51.01972.09782.80183.15781.67652.44142.94673.82192.74442.4647
H61.01732.10813.29173.39491.67652.67752.30254.14413.74942.5965
H72.17971.09652.19523.36502.44142.67751.78152.59342.46183.2753
H82.08121.09132.14592.67972.94672.30251.78152.43573.04692.5842
H93.36222.17541.09132.07053.82194.14412.59342.43571.77652.7924
H102.75822.16011.10182.12042.74443.74942.46183.04691.77652.4621
H111.89972.24491.89981.00962.46472.59653.27532.58422.79242.4621

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 105.767 N1 C2 H7 114.648
N1 C2 H8 107.027 C2 N1 H5 112.721
C2 N1 H6 113.780 C2 C3 O4 107.437
C2 C3 H9 110.559 C2 C3 H10 108.746
C3 C2 H7 111.827 C3 C2 H8 108.251
C3 O4 H11 100.470 O4 C3 H9 109.243
O4 C3 H10 112.661 H5 N1 H6 110.776
H7 C2 H8 109.034 H9 C3 H10 108.203
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.711      
2 C -0.329      
3 C -0.139      
4 O -0.593      
5 H 0.296      
6 H 0.302      
7 H 0.194      
8 H 0.238      
9 H 0.210      
10 H 0.171      
11 H 0.361      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.654 1.242 0.517 3.894
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.621 3.382 0.312
y 3.382 -25.064 -0.407
z 0.312 -0.407 -23.881
Traceless
 xyz
x -1.148 3.382 0.312
y 3.382 -0.313 -0.407
z 0.312 -0.407 1.461
Polar
3z2-r22.923
x2-y2-0.557
xy3.382
xz0.312
yz-0.407


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.669 0.367 0.003
y 0.367 4.534 0.116
z 0.003 0.116 4.120


<r2> (average value of r2) Å2
<r2> 84.214
(<r2>)1/2 9.177