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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G**
 hartrees
Energy at 0K-170.950051
Energy at 298.15K-170.956673
HF Energy-170.950051
Nuclear repulsion energy82.451388
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 HSEh1PBE/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 3873 3720 17.77      
2 A 3624 3481 1.67      
3 A 3537 3397 0.37      
4 A 3122 2998 32.48      
5 A 3035 2915 67.65      
6 A 1674 1608 29.99      
7 A 1504 1444 0.11      
8 A 1433 1377 41.06      
9 A 1394 1338 1.19      
10 A 1380 1325 3.61      
11 A 1179 1132 33.98      
12 A 1122 1077 30.15      
13 A 1034 993 229.73      
14 A 918 882 2.84      
15 A 827 794 164.04      
16 A 484 465 55.36      
17 A 423 406 104.46      
18 A 306 294 70.20      

Unscaled Zero Point Vibrational Energy (zpe) 15434.3 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 14823.1 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 HSEh1PBE/6-311G**
ABC
1.29509 0.32103 0.28851

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.221 -0.157 -0.022
C2 -0.033 0.532 0.047
O3 -1.198 -0.262 -0.113
H4 1.277 -0.712 -0.868
H5 1.355 -0.778 0.767
H6 -0.063 1.083 0.996
H7 -0.080 1.258 -0.767
H8 -1.260 -0.847 0.646

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43272.42301.01311.01292.05542.06172.6602
C21.43271.41952.02522.03971.09761.09161.9408
O32.42301.41952.62642.74902.08051.99760.9597
H41.01312.02522.62641.63872.91432.39422.9573
H51.01292.03972.74901.63872.35072.92522.6184
H62.05541.09762.08052.91432.35071.77172.2979
H72.06171.09161.99762.39422.92521.77172.7963
H82.66021.94080.95972.95732.61842.29792.7963

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.317 N1 C2 H6 107.913
N1 C2 H7 108.772 C2 N1 H4 110.618
C2 N1 H5 111.885 C2 O3 H8 107.750
O3 C2 H6 110.838 O3 C2 H7 104.646
H4 N1 H5 107.963 H6 C2 H7 108.049
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.473      
2 C 0.026      
3 O -0.396      
4 H 0.198      
5 H 0.188      
6 H 0.113      
7 H 0.128      
8 H 0.216      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.361 -1.168 1.273 1.764
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.414 -1.435 -1.885
y -1.435 -17.035 -1.382
z -1.885 -1.382 -16.584
Traceless
 xyz
x -6.604 -1.435 -1.885
y -1.435 2.964 -1.382
z -1.885 -1.382 3.640
Polar
3z2-r27.281
x2-y2-6.378
xy-1.435
xz-1.885
yz-1.382


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.768 -0.079 -0.095
y -0.079 3.536 -0.157
z -0.095 -0.157 3.504


<r2> (average value of r2) Å2
<r2> 49.331
(<r2>)1/2 7.024