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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: HF/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-170.147729
Energy at 298.15K-170.154402
HF Energy-170.147729
Nuclear repulsion energy83.226927
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 HF/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 4183 3801 47.81      
2 A 3820 3471 6.48      
3 A 3737 3396 2.89      
4 A 3251 2954 38.17      
5 A 3180 2889 65.90      
6 A 1799 1634 35.89      
7 A 1643 1493 0.07      
8 A 1551 1409 47.97      
9 A 1501 1364 0.07      
10 A 1483 1348 14.18      
11 A 1243 1130 56.92      
12 A 1178 1070 64.95      
13 A 1134 1030 213.70      
14 A 981 891 2.46      
15 A 887 806 144.61      
16 A 520 473 46.49      
17 A 395 359 93.09      
18 A 287 261 85.42      

Unscaled Zero Point Vibrational Energy (zpe) 16385.9 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 14888.2 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 HF/6-311+G(3df,2p)
ABC
1.31121 0.32734 0.29348

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.211 -0.158 -0.017
C2 -0.040 0.533 0.047
O3 -1.180 -0.265 -0.114
H4 1.300 -0.681 -0.862
H5 1.352 -0.773 0.756
H6 -0.086 1.068 0.989
H7 -0.081 1.254 -0.755
H8 -1.287 -0.841 0.620

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.42982.39460.99810.99802.04782.05112.6665
C21.42981.40112.02382.03601.08411.07941.9425
O32.39461.40112.62332.72462.04691.98150.9394
H40.99812.02382.62331.62152.89922.38012.9859
H50.99802.03602.72461.62152.34702.90642.6431
H62.04781.08412.04692.89922.34701.75452.2851
H72.05111.07941.98152.38012.90641.75452.7814
H82.66651.94250.93942.98592.64312.28512.7814

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.526 N1 C2 H6 108.308
N1 C2 H7 108.860 C2 N1 H4 111.698
C2 N1 H5 112.778 C2 O3 H8 110.638
O3 C2 H6 110.247 O3 C2 H7 105.296
H4 N1 H5 108.646 H6 C2 H7 108.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.898      
2 C 0.871      
3 O -0.695      
4 H 0.174      
5 H 0.169      
6 H 0.098      
7 H 0.102      
8 H 0.180      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.305 -1.039 1.299 1.691
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.768 -1.531 -2.115
y -1.531 -17.288 -1.505
z -2.115 -1.505 -16.668
Traceless
 xyz
x -6.790 -1.531 -2.115
y -1.531 2.930 -1.505
z -2.115 -1.505 3.859
Polar
3z2-r27.719
x2-y2-6.480
xy-1.531
xz-2.115
yz-1.505


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.217 0.014 -0.039
y 0.014 3.876 -0.054
z -0.039 -0.054 3.670


<r2> (average value of r2) Å2
<r2> 48.897
(<r2>)1/2 6.993