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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-170.692868
Energy at 298.15K-170.699555
HF Energy-170.126511
Nuclear repulsion energy82.324067
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 CCSD/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 3907 3907 16.00      
2 A 3622 3622 0.59      
3 A 3537 3537 0.63      
4 A 3146 3146 33.50      
5 A 3062 3062 63.14      
6 A 1686 1686 25.80      
7 A 1538 1538 0.37      
8 A 1469 1469 52.77      
9 A 1422 1422 0.45      
10 A 1411 1411 2.48      
11 A 1203 1203 20.55      
12 A 1138 1138 33.62      
13 A 1072 1072 224.44      
14 A 937 937 3.98      
15 A 895 895 127.46      
16 A 492 492 61.79      
17 A 423 423 102.76      
18 A 323 323 58.23      

Unscaled Zero Point Vibrational Energy (zpe) 15641.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15641.4 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 CCSD/6-311G**
ABC
1.27476 0.32195 0.28810

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.226 -0.157 -0.023
C2 -0.037 0.541 0.048
O3 -1.196 -0.265 -0.111
H4 1.250 -0.721 -0.866
H5 1.327 -0.791 0.763
H6 -0.067 1.086 1.000
H7 -0.083 1.265 -0.769
H8 -1.221 -0.864 0.637

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44462.42611.01501.01512.06522.07172.6314
C21.44461.42092.02122.03641.09811.09231.9299
O32.42611.42092.60052.72162.08222.00340.9584
H41.01502.02122.60051.63262.91322.39442.8959
H51.01512.03642.72161.63262.35032.92632.5525
H62.06521.09812.08222.91322.35031.77852.2952
H72.07171.09232.00342.39442.92631.77852.7938
H82.63141.92990.95842.89592.55252.29522.7938

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.693 N1 C2 H6 107.842
N1 C2 H7 108.699 C2 N1 H4 109.278
C2 N1 H5 110.551 C2 O3 H8 106.796
O3 C2 H6 110.852 O3 C2 H7 104.965
H4 N1 H5 107.069 H6 C2 H7 108.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability