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: SVWN/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at SVWN/cc-pVTZ
 hartrees
Energy at 0K-170.287265
Energy at 298.15K-170.293746
HF Energy-170.287265
Nuclear repulsion energy82.588630
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/cc-pVTZ
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 3716 3679 17.11      
2 A 3526 3492 6.26      
3 A 3435 3401 1.46      
4 A 3012 2983 19.96      
5 A 2934 2905 52.66      
6 A 1585 1570 29.79      
7 A 1425 1411 0.70      
8 A 1356 1343 30.58      
9 A 1324 1311 2.48      
10 A 1309 1296 3.20      
11 A 1152 1141 55.08      
12 A 1096 1085 12.81      
13 A 1002 992 205.33      
14 A 875 866 3.01      
15 A 751 743 174.39      
16 A 469 465 59.28      
17 A 406 402 87.29      
18 A 264 261 71.22      

Unscaled Zero Point Vibrational Energy (zpe) 14816.9 cm-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 14673.2 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/cc-pVTZ
ABC
1.29921 0.32347 0.29117

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.210 -0.157 -0.025
C2 -0.030 0.526 0.048
O3 -1.194 -0.258 -0.112
H4 1.282 -0.715 -0.877
H5 1.377 -0.761 0.780
H6 -0.056 1.084 1.002
H7 -0.083 1.262 -0.770
H8 -1.255 -0.867 0.644

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.41812.40851.02091.02022.04892.05902.6511
C21.41811.41302.02892.04311.10581.10061.9483
O32.40851.41302.63152.76782.08331.99410.9720
H41.02092.02892.63151.66012.92502.40412.9613
H51.02022.04312.76781.66012.34692.93692.6375
H62.04891.10582.08332.92502.34691.78102.3180
H72.05901.10061.99412.40412.93691.78102.8106
H82.65111.94830.97202.96132.63752.31802.8106

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.585 N1 C2 H6 107.900
N1 C2 H7 109.022 C2 N1 H4 111.541
C2 N1 H5 112.828 C2 O3 H8 108.125
O3 C2 H6 111.018 O3 C2 H7 104.311
H4 N1 H5 108.846 H6 C2 H7 107.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.316      
2 C -0.028      
3 O -0.301      
4 H 0.147      
5 H 0.139      
6 H 0.077      
7 H 0.103      
8 H 0.179      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.479 -1.175 1.202 1.748
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.264 -1.363 -1.740
y -1.363 -17.488 -1.373
z -1.740 -1.373 -16.927
Traceless
 xyz
x -6.057 -1.363 -1.740
y -1.363 2.608 -1.373
z -1.740 -1.373 3.449
Polar
3z2-r26.898
x2-y2-5.776
xy-1.363
xz-1.740
yz-1.373


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.460 -0.069 -0.109
y -0.069 4.123 -0.135
z -0.109 -0.135 3.966


<r2> (average value of r2) Å2
<r2> 49.288
(<r2>)1/2 7.021