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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: HF/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-170.128040
Energy at 298.15K-170.134781
HF Energy-170.128040
Nuclear repulsion energy83.147532
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/6-311G**
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 4170 3788 38.97      
2 A 3806 3458 2.28      
3 A 3725 3384 0.86      
4 A 3267 2968 48.69      
5 A 3185 2894 82.46      
6 A 1809 1644 35.61      
7 A 1643 1493 0.32      
8 A 1560 1417 60.86      
9 A 1509 1371 0.13      
10 A 1492 1355 10.52      
11 A 1255 1140 48.08      
12 A 1188 1079 74.19      
13 A 1143 1038 221.39      
14 A 988 898 3.09      
15 A 919 835 147.43      
16 A 521 473 52.94      
17 A 418 379 110.32      
18 A 314 285 83.00      

Unscaled Zero Point Vibrational Energy (zpe) 16454.9 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 14949.3 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/6-311G**
ABC
1.30395 0.32739 0.29319

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.213 -0.157 -0.018
C2 -0.040 0.535 0.047
O3 -1.181 -0.266 -0.113
H4 1.284 -0.689 -0.862
H5 1.340 -0.780 0.755
H6 -0.082 1.072 0.990
H7 -0.081 1.256 -0.757
H8 -1.267 -0.845 0.623

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43232.39781.00021.00032.05062.05382.6519
C21.43231.40332.01922.03281.08631.08061.9349
O32.39781.40332.61082.71482.05261.98470.9407
H41.00022.01922.61081.62002.89832.37912.9559
H51.00032.03282.71481.62002.34702.90682.6109
H62.05061.08632.05262.89832.34701.75672.2836
H72.05381.08061.98472.37912.90681.75672.7795
H82.65191.93490.94072.95592.61092.28362.7795

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.472 N1 C2 H6 108.224
N1 C2 H7 108.827 C2 N1 H4 110.962
C2 N1 H5 112.150 C2 O3 H8 109.693
O3 C2 H6 110.425 O3 C2 H7 105.338
H4 N1 H5 108.147 H6 C2 H7 108.326
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.509      
2 C 0.224      
3 O -0.473      
4 H 0.189      
5 H 0.176      
6 H 0.075      
7 H 0.090      
8 H 0.227      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.302 -1.125 1.333 1.771
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.660 -1.459 -2.091
y -1.459 -16.853 -1.453
z -2.091 -1.453 -16.492
Traceless
 xyz
x -6.987 -1.459 -2.091
y -1.459 3.223 -1.453
z -2.091 -1.453 3.764
Polar
3z2-r27.527
x2-y2-6.807
xy-1.459
xz-2.091
yz-1.453


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.289 -0.086 -0.070
y -0.086 3.235 -0.148
z -0.070 -0.148 3.259


<r2> (average value of r2) Å2
<r2> 48.740
(<r2>)1/2 6.981