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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-210.211296
Energy at 298.15K-210.220362
HF Energy-210.211296
Nuclear repulsion energy134.280638
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 PBEPBEultrafine/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 3533 3509 76.75      
2 A 3503 3479 2.14      
3 A 3417 3393 0.10      
4 A 3005 2984 37.09      
5 A 2994 2973 32.94      
6 A 2909 2888 78.13      
7 A 2857 2837 79.27      
8 A 1602 1591 25.05      
9 A 1458 1448 0.36      
10 A 1440 1430 9.34      
11 A 1404 1394 81.16      
12 A 1353 1343 5.62      
13 A 1323 1314 3.53      
14 A 1280 1271 2.14      
15 A 1213 1204 21.99      
16 A 1152 1144 5.68      
17 A 1073 1066 43.21      
18 A 1034 1027 44.64      
19 A 972 965 6.16      
20 A 899 892 51.71      
21 A 861 855 8.77      
22 A 791 786 79.06      
23 A 591 587 99.34      
24 A 524 521 8.60      
25 A 316 314 0.71      
26 A 262 260 11.49      
27 A 179 178 7.15      

Unscaled Zero Point Vibrational Energy (zpe) 20970.7 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 20826.0 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 PBEPBEultrafine/cc-pVTZ
ABC
0.47210 0.19046 0.15420

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.346 -0.566 0.119
C2 -0.634 0.666 -0.263
C3 0.799 0.562 0.258
O4 1.393 -0.655 -0.165
H5 -1.653 -0.515 1.092
H6 -2.184 -0.698 -0.447
H7 -1.107 1.599 0.098
H8 -0.608 0.706 -1.362
H9 1.410 1.393 -0.125
H10 0.792 0.641 1.367
H11 0.651 -1.295 -0.111

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47382.42782.75521.02171.01932.17892.08793.39022.75402.1382
C21.47381.52852.42172.06642.07221.10641.10002.17382.16582.3493
C32.42781.52851.41902.80493.31352.17522.15041.10011.11141.8988
O42.75522.42171.41903.29833.58783.37612.69972.04832.09460.9810
H51.02172.06642.80493.29831.63842.39932.93403.80832.71822.7137
H61.01932.07223.31353.58781.63842.59472.30054.16963.73282.9161
H72.17891.10642.17523.37612.39932.59471.78272.53462.47623.3920
H82.08791.10002.15042.69972.93402.30051.78272.46393.06742.6745
H93.39022.17381.10012.04833.80834.16962.53462.46391.78142.7925
H102.75402.16581.11142.09462.71823.73282.47623.06741.78142.4391
H112.13822.34931.89880.98102.71372.91613.39202.67452.79252.4391

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.910 N1 C2 H7 114.480
N1 C2 H8 107.547 C2 N1 H5 110.494
C2 N1 H6 111.129 C2 C3 O4 110.431
C2 C3 H9 110.514 C2 C3 H10 109.236
C3 C2 H7 110.254 C3 C2 H8 108.697
C3 O4 H11 103.068 O4 C3 H9 108.133
O4 C3 H10 111.158 H5 N1 H6 106.785
H7 C2 H8 107.797 H9 C3 H10 107.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.304      
2 C -0.115      
3 C 0.054      
4 O -0.341      
5 H 0.130      
6 H 0.133      
7 H 0.062      
8 H 0.088      
9 H 0.069      
10 H 0.032      
11 H 0.192      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.847 0.995 0.490 3.055
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.319 2.205 0.255
y 2.205 -25.894 -0.288
z 0.255 -0.288 -24.862
Traceless
 xyz
x -0.941 2.205 0.255
y 2.205 -0.304 -0.288
z 0.255 -0.288 1.245
Polar
3z2-r22.490
x2-y2-0.425
xy2.205
xz0.255
yz-0.288


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.489 0.158 0.039
y 0.158 6.059 0.072
z 0.039 0.072 5.503


<r2> (average value of r2) Å2
<r2> 86.986
(<r2>)1/2 9.327