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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3PW91/6-31+G**

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 B3PW91/6-31+G**
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3PW91/6-31+G**
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3PW91/6-31+G**
 hartrees
Energy at 0K-210.333244
Energy at 298.15K-210.342362
HF Energy-210.333244
Nuclear repulsion energy134.589619
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 B3PW91/6-31+G**
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 3732 3583 81.38      
2 A 3643 3497 7.47      
3 A 3545 3403 0.53      
4 A 3106 2982 40.56      
5 A 3097 2973 28.48      
6 A 3003 2883 81.22      
7 A 2973 2854 70.77      
8 A 1662 1595 39.65      
9 A 1511 1451 1.36      
10 A 1496 1437 5.32      
11 A 1439 1382 64.17      
12 A 1400 1345 14.67      
13 A 1363 1309 5.40      
14 A 1324 1272 4.01      
15 A 1248 1198 25.64      
16 A 1188 1141 6.07      
17 A 1123 1078 63.12      
18 A 1080 1037 46.95      
19 A 1003 963 5.95      
20 A 921 884 58.47      
21 A 886 851 10.42      
22 A 812 780 116.57      
23 A 582 559 131.57      
24 A 534 513 17.30      
25 A 324 311 0.44      
26 A 269 259 10.91      
27 A 176 169 6.48      

Unscaled Zero Point Vibrational Energy (zpe) 21719.3 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 20852.7 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 B3PW91/6-31+G**
ABC
0.47978 0.18899 0.15408

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.357 -0.558 0.120
C2 -0.635 0.658 -0.265
C3 0.794 0.557 0.261
O4 1.401 -0.643 -0.166
H5 -1.661 -0.520 1.088
H6 -2.176 -0.713 -0.455
H7 -1.102 1.591 0.089
H8 -0.605 0.695 -1.359
H9 1.399 1.390 -0.112
H10 0.786 0.621 1.364
H11 0.698 -1.311 -0.108

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46492.42612.77351.01531.01332.16362.07893.38242.74312.2002
C21.46491.52592.41802.06682.07131.10181.09552.16742.16192.3831
C32.42611.52591.41112.80573.30842.16602.14531.09501.10451.9070
O42.77352.41801.41113.31133.58903.36432.69032.03362.07720.9718
H51.01532.06682.80573.31131.63822.40142.92943.80202.71412.7608
H61.01332.07133.30843.58901.63822.59982.29494.16203.72292.9557
H72.16361.10182.16603.36432.40142.59981.77452.51722.47593.4206
H82.07891.09552.14532.69032.92942.29491.77452.46123.05892.6997
H93.38242.16741.09502.03363.80204.16202.51722.46121.77362.7908
H102.74312.16191.10452.07722.71413.72292.47593.05891.77362.4302
H112.20022.38311.90700.97182.76082.95573.42062.69972.79082.4302

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.406 N1 C2 H7 114.159
N1 C2 H8 107.696 C2 N1 H5 111.596
C2 N1 H6 112.111 C2 C3 O4 110.766
C2 C3 H9 110.494 C2 C3 H10 109.499
C3 C2 H7 109.984 C3 C2 H8 108.733
C3 O4 H11 104.812 O4 C3 H9 107.806
O4 C3 H10 110.732 H5 N1 H6 107.714
H7 C2 H8 107.724 H9 C3 H10 107.478
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.679      
2 C -0.321      
3 C -0.061      
4 O -0.506      
5 H 0.300      
6 H 0.302      
7 H 0.145      
8 H 0.171      
9 H 0.152      
10 H 0.128      
11 H 0.369      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.085 1.244 0.599 3.380
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.948 2.406 0.503
y 2.406 -25.815 -0.315
z 0.503 -0.315 -24.728
Traceless
 xyz
x -1.677 2.406 0.503
y 2.406 0.023 -0.315
z 0.503 -0.315 1.654
Polar
3z2-r23.308
x2-y2-1.133
xy2.406
xz0.503
yz-0.315


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.031 0.074 0.018
y 0.074 5.837 0.079
z 0.018 0.079 5.271


<r2> (average value of r2) Å2
<r2> 87.105
(<r2>)1/2 9.333