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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B1B95/6-31G

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 B1B95/6-31G
Rotational Constants (cm-1) from geometry optimized at B1B95/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B1B95/6-31G
Rotational Constants (cm-1) from geometry optimized at B1B95/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-210.214854
Energy at 298.15K-210.224039
HF Energy-210.214854
Nuclear repulsion energy134.737186
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 B1B95/6-31G
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 3721 3549 7.86      
2 A 3597 3431 1.10      
3 A 3528 3365 59.02      
4 A 3154 3008 44.53      
5 A 3137 2991 26.16      
6 A 3034 2894 85.85      
7 A 3015 2875 64.22      
8 A 1716 1636 38.85      
9 A 1563 1490 0.51      
10 A 1541 1469 5.07      
11 A 1451 1384 76.65      
12 A 1434 1368 3.64      
13 A 1394 1329 11.51      
14 A 1345 1283 5.52      
15 A 1266 1207 27.54      
16 A 1199 1144 11.86      
17 A 1134 1082 20.22      
18 A 1070 1021 69.61      
19 A 1009 962 2.18      
20 A 911 868 35.64      
21 A 901 860 9.88      
22 A 712 679 297.35      
23 A 652 622 127.73      
24 A 547 522 17.47      
25 A 331 316 0.69      
26 A 275 262 9.34      
27 A 198 188 7.94      

Unscaled Zero Point Vibrational Energy (zpe) 21916.5 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 20901.7 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 B1B95/6-31G
ABC
0.46128 0.19614 0.15636

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.340 -0.531 0.129
C2 -0.627 0.685 -0.256
C3 0.809 0.576 0.250
O4 1.352 -0.685 -0.161
H5 -1.635 -0.576 1.094
H6 -2.053 -0.849 -0.508
H7 -1.096 1.611 0.102
H8 -0.608 0.724 -1.348
H9 1.436 1.363 -0.169
H10 0.826 0.674 1.345
H11 0.599 -1.315 -0.092

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46122.42012.71201.01001.00752.15682.07153.37372.76092.1021
C21.46121.52642.40902.10432.10921.09881.09232.17332.16232.3508
C32.42011.52641.43292.83043.28552.17342.14051.09021.10001.9326
O42.71202.40901.43293.24183.42713.36722.69022.04972.09590.9848
H51.01002.10432.83043.24181.67752.46142.95043.84522.77172.6343
H61.00752.10923.28553.42711.67752.70952.29494.14493.74732.7240
H72.15681.09882.17343.36722.46142.70951.76882.55872.47333.3870
H82.07151.09232.14052.69022.95042.29491.76882.44443.05132.6809
H93.37372.17331.09022.04973.84524.14492.55872.44441.77212.8067
H102.76092.16231.10002.09592.77173.74732.47333.05131.77212.4645
H112.10212.35081.93260.98482.63432.72403.38702.68092.80672.4645

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.179 N1 C2 H7 114.057
N1 C2 H8 107.554 C2 N1 H5 115.548
C2 N1 H6 116.170 C2 C3 O4 108.944
C2 C3 H9 111.223 C2 C3 H10 109.770
C3 C2 H7 110.711 C3 C2 H8 108.514
C3 O4 H11 104.611 O4 C3 H9 107.882
O4 C3 H10 110.997 H5 N1 H6 112.507
H7 C2 H8 107.656 H9 C3 H10 108.016
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.769      
2 C -0.201      
3 C -0.028      
4 O -0.639      
5 H 0.310      
6 H 0.316      
7 H 0.145      
8 H 0.180      
9 H 0.165      
10 H 0.133      
11 H 0.387      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.557 1.090 0.565 3.763
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.883 3.480 0.609
y 3.480 -24.662 -0.311
z 0.609 -0.311 -23.996
Traceless
 xyz
x -2.555 3.480 0.609
y 3.480 0.778 -0.311
z 0.609 -0.311 1.777
Polar
3z2-r23.554
x2-y2-2.222
xy3.480
xz0.609
yz-0.311


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.812 0.319 -0.040
y 0.319 4.857 0.109
z -0.040 0.109 4.320


<r2> (average value of r2) Å2
<r2> 85.735
(<r2>)1/2 9.259