return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-170.068356
Energy at 298.15K-170.075087
HF Energy-170.068356
Nuclear repulsion energy83.071628
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 HF/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 4100 3684 32.04      
2 A 3818 3431 1.93      
3 A 3730 3352 1.01      
4 A 3314 2978 50.15      
5 A 3228 2901 81.84      
6 A 1845 1657 34.28      
7 A 1667 1498 1.11      
8 A 1572 1412 66.82      
9 A 1522 1368 0.15      
10 A 1511 1357 11.44      
11 A 1260 1132 42.82      
12 A 1198 1077 68.32      
13 A 1154 1037 245.40      
14 A 989 888 2.72      
15 A 943 847 159.73      
16 A 519 466 52.25      
17 A 422 380 127.55      
18 A 313 281 89.18      

Unscaled Zero Point Vibrational Energy (zpe) 16551.7 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 14871.7 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 HF/6-31G*
ABC
1.30544 0.32647 0.29274

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.215 -0.157 -0.017
C2 -0.039 0.534 0.047
O3 -1.181 -0.266 -0.116
H4 1.281 -0.690 -0.862
H5 1.336 -0.786 0.753
H6 -0.081 1.071 0.989
H7 -0.077 1.254 -0.756
H8 -1.288 -0.830 0.638

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43302.40051.00171.00182.04972.05142.6735
C21.43301.40382.01682.03241.08521.07961.9416
O32.40051.40382.60762.71282.05351.98430.9474
H41.00172.01682.60761.61922.89592.37432.9785
H51.00182.03242.71281.61922.34822.90492.6267
H62.04971.08522.05352.89592.34821.75502.2788
H72.05141.07961.98432.37432.90491.75502.7842
H82.67351.94160.94742.97852.62672.27882.7842

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.599 N1 C2 H6 108.173
N1 C2 H7 108.647 C2 N1 H4 110.618
C2 N1 H5 111.958 C2 O3 H8 109.808
O3 C2 H6 110.527 O3 C2 H7 105.328
H4 N1 H5 107.832 H6 C2 H7 108.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.835      
2 C 0.139      
3 O -0.735      
4 H 0.344      
5 H 0.328      
6 H 0.152      
7 H 0.181      
8 H 0.427      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.190 -1.209 1.395 1.856
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.785 -1.508 -2.214
y -1.508 -16.842 -1.492
z -2.214 -1.492 -16.486
Traceless
 xyz
x -7.121 -1.508 -2.214
y -1.508 3.293 -1.492
z -2.214 -1.492 3.828
Polar
3z2-r27.655
x2-y2-6.943
xy-1.508
xz-2.214
yz-1.492


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.978 -0.128 -0.073
y -0.128 2.968 -0.169
z -0.073 -0.169 3.101


<r2> (average value of r2) Å2
<r2> 48.830
(<r2>)1/2 6.988