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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-171.073967
Energy at 298.15K-171.080502
HF Energy-171.073967
Nuclear repulsion energy81.156642
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 BLYP/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 3659 3645 5.06      
2 A 3459 3445 0.34      
3 A 3380 3367 1.57      
4 A 3020 3009 33.45      
5 A 2933 2921 69.60      
6 A 1630 1624 22.63      
7 A 1462 1456 0.05      
8 A 1387 1382 32.55      
9 A 1350 1345 2.16      
10 A 1334 1329 1.68      
11 A 1132 1128 19.12      
12 A 1054 1049 26.37      
13 A 913 909 240.82      
14 A 892 888 1.90      
15 A 796 793 154.73      
16 A 459 457 46.86      
17 A 420 419 102.73      
18 A 305 304 58.27      

Unscaled Zero Point Vibrational Energy (zpe) 14792.1 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 14734.4 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 BLYP/6-311G**
ABC
1.26680 0.30889 0.27810

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.245 -0.161 -0.023
C2 -0.026 0.541 0.047
O3 -1.225 -0.264 -0.114
H4 1.286 -0.734 -0.871
H5 1.371 -0.787 0.777
H6 -0.053 1.095 1.001
H7 -0.077 1.261 -0.780
H8 -1.288 -0.840 0.668

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.45342.47311.02371.02362.07652.08332.7118
C21.45341.45282.04682.06051.10361.09731.9714
O32.47311.45282.66392.79332.11272.02100.9737
H41.02372.04682.66391.65072.93982.41753.0008
H51.02362.06052.79331.65072.37042.95132.6614
H62.07651.10362.11272.93982.37041.78852.3201
H72.08331.09732.02102.41752.95131.78852.8243
H82.71181.97140.97373.00082.66142.32012.8243

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.634 N1 C2 H6 107.817
N1 C2 H7 108.717 C2 N1 H4 110.230
C2 N1 H5 111.401 C2 O3 H8 107.011
O3 C2 H6 110.732 O3 C2 H7 103.965
H4 N1 H5 107.472 H6 C2 H7 108.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.422      
2 C 0.024      
3 O -0.375      
4 H 0.184      
5 H 0.174      
6 H 0.099      
7 H 0.114      
8 H 0.203      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.393 -1.087 1.246 1.700
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.638 -1.406 -1.827
y -1.406 -17.422 -1.321
z -1.827 -1.321 -16.929
Traceless
 xyz
x -6.462 -1.406 -1.827
y -1.406 2.861 -1.321
z -1.827 -1.321 3.601
Polar
3z2-r27.203
x2-y2-6.216
xy-1.406
xz-1.827
yz-1.321


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.182 -0.074 -0.141
y -0.074 3.756 -0.178
z -0.141 -0.178 3.712


<r2> (average value of r2) Å2
<r2> 50.805
(<r2>)1/2 7.128