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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: wB97X-D/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at wB97X-D/6-31G
 hartrees
Energy at 0K-170.963593
Energy at 298.15K-170.969970
HF Energy-170.963593
Nuclear repulsion energy 
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 wB97X-D/6-31G
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 3789 3789 11.31      
2 A 3727 3727 2.60      
3 A 3661 3661 5.65      
4 A 3181 3181 34.92      
5 A 3078 3078 70.20      
6 A 1722 1722 48.63      
7 A 1553 1553 1.17      
8 A 1455 1455 25.01      
9 A 1399 1399 2.66      
10 A 1363 1363 13.26      
11 A 1198 1198 91.65      
12 A 1138 1138 15.12      
13 A 954 954 234.19      
14 A 914 914 3.89      
15 A 577 577 207.02      
16 A 426 426 138.80      
17 A 411 411 117.85      
18 A 267 267 188.94      

Unscaled Zero Point Vibrational Energy (zpe) 15407.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15407.1 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 wB97X-D/6-31G
ABC
1.29825 0.30889 0.27911

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.204 -0.189 -0.026
C2 -0.018 0.536 0.045
O3 -1.237 -0.255 -0.102
H4 1.439 -0.636 -0.896
H5 1.564 -0.630 0.803
H6 -0.042 1.087 0.992
H7 -0.087 1.247 -0.778
H8 -1.289 -0.922 0.605

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.42252.44311.00601.00572.05342.07192.6731
C21.42251.46002.09312.10641.09621.08932.0125
O32.44311.46002.81782.96762.10332.00830.9731
H41.00602.09312.81781.70382.95392.42623.1266
H51.00572.10642.96761.70382.35872.95742.8741
H62.05341.09622.10332.95392.35871.77702.3953
H72.07191.08932.00832.42622.95741.77702.8383
H82.67312.01250.97313.12662.87412.39532.8383

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.890 N1 C2 H6 108.538
N1 C2 H7 110.450 C2 N1 H4 118.046
C2 N1 H5 119.347 C2 O3 H8 109.997
O3 C2 H6 109.921 O3 C2 H7 102.991
H4 N1 H5 115.764 H6 C2 H7 108.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.756      
2 C 0.048      
3 O -0.624      
4 H 0.323      
5 H 0.312      
6 H 0.156      
7 H 0.190      
8 H 0.351      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.468 -1.124 1.497 2.379
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.376 -1.455 -2.018
y -1.455 -17.009 -1.370
z -2.018 -1.370 -16.314
Traceless
 xyz
x -5.714 -1.455 -2.018
y -1.455 2.336 -1.370
z -2.018 -1.370 3.378
Polar
3z2-r26.756
x2-y2-5.367
xy-1.455
xz-2.018
yz-1.370


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.319 -0.085 -0.027
y -0.085 2.842 -0.222
z -0.027 -0.222 3.036


<r2> (average value of r2) Å2
<r2> 50.551
(<r2>)1/2 7.110