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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: SVWN/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at SVWN/6-31+G**
 hartrees
Energy at 0K-170.229419
Energy at 298.15K-170.235920
HF Energy-170.229419
Nuclear repulsion energy82.257621
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 SVWN/6-31+G**
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 3724 3668 18.11      
2 A 3569 3516 12.23      
3 A 3464 3413 2.34      
4 A 3047 3002 19.19      
5 A 2960 2916 52.36      
6 A 1597 1574 44.84      
7 A 1431 1410 0.87      
8 A 1357 1337 33.68      
9 A 1322 1302 3.05      
10 A 1298 1279 4.04      
11 A 1154 1137 87.52      
12 A 1084 1068 13.14      
13 A 998 983 223.74      
14 A 872 859 3.14      
15 A 713 702 197.71      
16 A 468 461 66.16      
17 A 423 416 105.57      
18 A 296 291 98.06      

Unscaled Zero Point Vibrational Energy (zpe) 14887.3 cm-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 14665.5 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 SVWN/6-31+G**
ABC
1.29839 0.31952 0.28841

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.212 -0.159 -0.023
C2 -0.029 0.526 0.049
O3 -1.202 -0.258 -0.114
H4 1.319 -0.693 -0.889
H5 1.412 -0.754 0.784
H6 -0.058 1.081 1.009
H7 -0.084 1.262 -0.770
H8 -1.280 -0.867 0.645

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.41962.41741.02291.02212.05332.06342.6747
C21.41961.41992.04592.06301.10871.10321.9641
O32.41741.41992.67352.80822.08801.99830.9759
H41.02292.04592.67351.67692.94052.40943.0232
H51.02212.06302.80821.67692.36202.95262.6980
H62.05331.10872.08802.94052.36201.78852.3272
H72.06341.10321.99832.40942.95261.78852.8226
H82.67471.96410.97593.02322.69802.32722.8226

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.718 N1 C2 H6 107.976
N1 C2 H7 109.105 C2 N1 H4 112.765
C2 N1 H5 114.330 C2 O3 H8 108.713
O3 C2 H6 110.732 O3 C2 H7 104.048
H4 N1 H5 110.161 H6 C2 H7 107.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.663      
2 C -0.180      
3 O -0.477      
4 H 0.320      
5 H 0.309      
6 H 0.162      
7 H 0.182      
8 H 0.348      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.619 -1.214 1.387 1.944
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.237 -1.699 -2.086
y -1.699 -17.940 -1.567
z -2.086 -1.567 -17.086
Traceless
 xyz
x -6.724 -1.699 -2.086
y -1.699 2.721 -1.567
z -2.086 -1.567 4.003
Polar
3z2-r28.005
x2-y2-6.296
xy-1.699
xz-2.086
yz-1.567


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.979 0.050 -0.058
y 0.050 4.304 -0.034
z -0.058 -0.034 3.938


<r2> (average value of r2) Å2
<r2> 50.048
(<r2>)1/2 7.074