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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-168.534523
Energy at 298.15K-168.540970
HF Energy-168.484329
Nuclear repulsion energy79.651364
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 B2PLYP=FULL/STO-3G
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 3772 3772 43.88      
2 A 3729 3729 12.32      
3 A 3543 3543 14.82      
4 A 3452 3452 2.06      
5 A 3321 3321 13.95      
6 A 1893 1893 3.72      
7 A 1657 1657 0.64      
8 A 1607 1607 12.63      
9 A 1513 1513 1.06      
10 A 1495 1495 25.03      
11 A 1254 1254 0.30      
12 A 1211 1211 8.48      
13 A 1133 1133 64.06      
14 A 957 957 47.33      
15 A 950 950 22.41      
16 A 452 452 34.26      
17 A 400 400 82.41      
18 A 320 320 36.63      

Unscaled Zero Point Vibrational Energy (zpe) 16329.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16329.0 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 B2PLYP=FULL/STO-3G
ABC
1.18757 0.30261 0.27052

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.285 -0.157 -0.014
C2 -0.046 0.563 0.054
O3 -1.228 -0.278 -0.129
H4 1.238 -0.725 -0.906
H5 1.234 -0.908 0.733
H6 -0.071 1.114 1.022
H7 -0.068 1.300 -0.775
H8 -1.226 -0.835 0.728

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.51452.51881.05821.05932.12802.12912.7044
C21.51451.46282.05602.06401.11401.10951.9498
O32.51881.46282.62412.68372.14532.06231.0223
H41.05822.05602.62411.64842.96842.41262.9586
H51.05932.06402.68371.64842.42402.97322.4611
H62.12801.11402.14532.96842.42401.80642.2846
H72.12911.10952.06232.41262.97321.80642.8561
H82.70441.94981.02232.95862.46112.28462.8561

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.546 N1 C2 H6 107.128
N1 C2 H7 107.462 C2 N1 H4 104.704
C2 N1 H5 105.260 C2 O3 H8 101.900
O3 C2 H6 112.010 O3 C2 H7 105.776
H4 N1 H5 102.245 H6 C2 H7 108.670
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability