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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: PBEPBE/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 PBEPBE/6-311G**
 hartrees
Energy at 0K-170.926283
Energy at 298.15K-170.932839
HF Energy-170.926283
Nuclear repulsion energy81.609674
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 PBEPBE/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 3703 3670 7.54      
2 A 3498 3466 0.41      
3 A 3413 3382 0.84      
4 A 3030 3002 31.16      
5 A 2940 2913 68.39      
6 A 1621 1606 24.61      
7 A 1449 1436 0.10      
8 A 1382 1369 34.29      
9 A 1345 1333 2.22      
10 A 1332 1320 1.06      
11 A 1137 1127 23.10      
12 A 1076 1066 24.50      
13 A 956 947 230.37      
14 A 889 881 2.89      
15 A 798 790 161.82      
16 A 465 461 51.09      
17 A 424 421 103.56      
18 A 306 303 59.69      

Unscaled Zero Point Vibrational Energy (zpe) 14881.3 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 14745.9 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 PBEPBE/6-311G**
ABC
1.27816 0.31329 0.28214

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.236 -0.158 -0.023
C2 -0.029 0.535 0.047
O3 -1.215 -0.262 -0.114
H4 1.278 -0.729 -0.872
H5 1.363 -0.786 0.774
H6 -0.053 1.093 1.002
H7 -0.078 1.262 -0.777
H8 -1.272 -0.841 0.664

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44412.45481.02301.02282.06882.07642.6890
C21.44411.43862.03712.05161.10621.09981.9551
O32.45481.43862.64712.77612.10532.01360.9718
H41.02302.03712.64711.64942.93302.41042.9795
H51.02282.05162.77611.64942.36312.94522.6377
H62.06881.10622.10532.93302.36311.78762.3110
H72.07641.09982.01362.41042.94521.78762.8153
H82.68901.95510.97182.97952.63772.31102.8153

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.766 N1 C2 H6 107.687
N1 C2 H7 108.662 C2 N1 H4 110.147
C2 N1 H5 111.388 C2 O3 H8 106.805
O3 C2 H6 110.969 O3 C2 H7 104.188
H4 N1 H5 107.464 H6 C2 H7 108.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.441      
2 C -0.016      
3 O -0.367      
4 H 0.192      
5 H 0.183      
6 H 0.114      
7 H 0.130      
8 H 0.206      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.364 -1.149 1.239 1.729
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.482 -1.413 -1.817
y -1.413 -17.304 -1.343
z -1.817 -1.343 -16.802
Traceless
 xyz
x -6.429 -1.413 -1.817
y -1.413 2.838 -1.343
z -1.817 -1.343 3.592
Polar
3z2-r27.183
x2-y2-6.178
xy-1.413
xz-1.817
yz-1.343


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.117 -0.079 -0.128
y -0.079 3.741 -0.169
z -0.128 -0.169 3.689


<r2> (average value of r2) Å2
<r2> 50.233
(<r2>)1/2 7.088