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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3PW91/cc-pVTZ

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-210.395917
Energy at 298.15K-210.405049
HF Energy-210.395917
Nuclear repulsion energy134.976798
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/cc-pVTZ
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 3578 72.38      
2 A 3610 3471 4.01      
3 A 3523 3388 0.43      
4 A 3080 2962 39.83      
5 A 3070 2952 31.79      
6 A 2987 2872 74.64      
7 A 2949 2835 70.21      
8 A 1651 1587 27.87      
9 A 1508 1450 0.54      
10 A 1489 1432 6.47      
11 A 1441 1386 72.32      
12 A 1400 1347 9.39      
13 A 1367 1315 7.11      
14 A 1324 1273 2.44      
15 A 1251 1203 26.49      
16 A 1190 1144 5.57      
17 A 1118 1075 59.63      
18 A 1074 1032 41.09      
19 A 1003 965 7.38      
20 A 925 890 49.86      
21 A 885 851 9.40      
22 A 814 782 90.04      
23 A 577 555 107.71      
24 A 533 513 13.89      
25 A 321 309 0.69      
26 A 265 255 11.27      
27 A 179 172 6.79      

Unscaled Zero Point Vibrational Energy (zpe) 21626.2 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 20795.7 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/cc-pVTZ
ABC
0.48242 0.19014 0.15493

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.353 -0.559 0.119
C2 -0.632 0.655 -0.264
C3 0.792 0.556 0.260
O4 1.397 -0.643 -0.164
H5 -1.649 -0.515 1.086
H6 -2.182 -0.690 -0.443
H7 -1.098 1.585 0.088
H8 -0.600 0.693 -1.355
H9 1.393 1.389 -0.113
H10 0.784 0.625 1.360
H11 0.687 -1.299 -0.116

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46312.42152.76521.01251.01052.15992.07513.37402.73992.1828
C21.46311.52072.41052.05612.06041.09831.09232.15852.15422.3628
C32.42151.52071.40762.79133.30062.15942.13701.09241.10191.8958
O42.76522.41051.40763.29513.59033.35442.68172.03172.07510.9679
H51.01252.05612.79133.29511.62842.39022.91873.78382.70122.7423
H61.01052.06043.30063.59031.62842.57572.29054.14833.71172.9519
H72.15991.09832.15943.35442.39022.57571.76832.50662.46563.3988
H82.07511.09232.13702.68172.91872.29051.76832.44913.04792.6763
H93.37402.15851.09242.03173.78384.14832.50662.44911.76712.7788
H102.73992.15421.10192.07512.70123.71172.46563.04791.76712.4276
H112.18282.36281.89580.96792.74232.95193.39882.67632.77882.4276

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.474 N1 C2 H7 114.212
N1 C2 H8 107.707 C2 N1 H5 110.993
C2 N1 H6 111.489 C2 C3 O4 110.743
C2 C3 H9 110.314 C2 C3 H10 109.409
C3 C2 H7 110.030 C3 C2 H8 108.623
C3 O4 H11 104.359 O4 C3 H9 108.059
O4 C3 H10 110.972 H5 N1 H6 107.207
H7 C2 H8 107.644 H9 C3 H10 107.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.334      
2 C -0.101      
3 C 0.068      
4 O -0.364      
5 H 0.133      
6 H 0.136      
7 H 0.065      
8 H 0.091      
9 H 0.069      
10 H 0.035      
11 H 0.202      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.834 1.026 0.519 3.059
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.193 2.105 0.314
y 2.105 -25.438 -0.269
z 0.314 -0.269 -24.442
Traceless
 xyz
x -1.254 2.105 0.314
y 2.105 -0.120 -0.269
z 0.314 -0.269 1.373
Polar
3z2-r22.747
x2-y2-0.756
xy2.105
xz0.314
yz-0.269


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.098 0.182 0.035
y 0.182 5.757 0.053
z 0.035 0.053 5.245


<r2> (average value of r2) Å2
<r2> 86.387
(<r2>)1/2 9.294