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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: B3LYP/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 B3LYP/6-311G**
 hartrees
Energy at 0K-171.133514
Energy at 298.15K-171.140113
HF Energy-171.133514
Nuclear repulsion energy82.029986
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 B3LYP/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 3816 3689 13.33      
2 A 3577 3458 0.76      
3 A 3496 3380 0.43      
4 A 3100 2997 33.46      
5 A 3015 2915 67.95      
6 A 1672 1617 27.55      
7 A 1506 1456 0.05      
8 A 1430 1383 37.27      
9 A 1389 1343 1.25      
10 A 1375 1329 4.35      
11 A 1167 1129 26.08      
12 A 1096 1060 29.69      
13 A 995 962 241.63      
14 A 917 887 2.58      
15 A 820 793 161.14      
16 A 478 462 51.96      
17 A 420 406 103.39      
18 A 305 295 68.20      

Unscaled Zero Point Vibrational Energy (zpe) 15287.5 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 14779.9 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 B3LYP/6-311G**
ABC
1.28567 0.31687 0.28486

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.229 -0.159 -0.022
C2 -0.030 0.536 0.047
O3 -1.206 -0.263 -0.113
H4 1.285 -0.716 -0.869
H5 1.363 -0.779 0.770
H6 -0.062 1.086 0.996
H7 -0.079 1.258 -0.770
H8 -1.275 -0.845 0.651

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44042.43921.01491.01482.06202.06812.6813
C21.44041.43122.03432.04831.09671.09081.9545
O32.43921.43122.64252.76542.08812.00410.9628
H41.01492.03432.64251.64172.92182.40132.9794
H51.01482.04832.76541.64172.35772.93242.6407
H62.06201.09672.08812.92182.35771.77412.3056
H72.06811.09082.00412.40132.93241.77412.8052
H82.68131.95450.96282.97942.64072.30562.8052

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.298 N1 C2 H6 107.957
N1 C2 H7 108.791 C2 N1 H4 110.699
C2 N1 H5 111.909 C2 O3 H8 107.848
O3 C2 H6 110.693 O3 C2 H7 104.438
H4 N1 H5 107.968 H6 C2 H7 108.389
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.452      
2 C 0.052      
3 O -0.397      
4 H 0.190      
5 H 0.180      
6 H 0.100      
7 H 0.115      
8 H 0.212      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.382 -1.120 1.274 1.738
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.524 -1.424 -1.895
y -1.424 -17.179 -1.363
z -1.895 -1.363 -16.719
Traceless
 xyz
x -6.576 -1.424 -1.895
y -1.424 2.943 -1.363
z -1.895 -1.363 3.633
Polar
3z2-r27.266
x2-y2-6.346
xy-1.424
xz-1.895
yz-1.363


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.854 -0.076 -0.110
y -0.076 3.574 -0.166
z -0.110 -0.166 3.546


<r2> (average value of r2) Å2
<r2> 49.847
(<r2>)1/2 7.060