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: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-170.514723
Energy at 298.15K-170.521407
HF Energy-170.067568
Nuclear repulsion energy82.447325
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 CISD/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 3890 3601 18.84      
2 A 3689 3416 1.47      
3 A 3599 3332 0.63      
4 A 3239 2998 34.52      
5 A 3151 2917 61.73      
6 A 1770 1639 31.70      
7 A 1599 1480 0.33      
8 A 1497 1386 55.65      
9 A 1456 1348 0.80      
10 A 1450 1342 4.13      
11 A 1220 1129 31.55      
12 A 1168 1081 27.76      
13 A 1102 1020 253.71      
14 A 952 881 2.96      
15 A 916 848 154.79      
16 A 497 460 52.45      
17 A 427 395 124.87      
18 A 313 290 82.30      

Unscaled Zero Point Vibrational Energy (zpe) 15967.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 14782.6 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 CISD/6-31G*
ABC
1.28642 0.32195 0.28894

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.224 -0.158 -0.018
C2 -0.033 0.537 0.048
O3 -1.192 -0.265 -0.118
H4 1.268 -0.704 -0.870
H5 1.327 -0.802 0.757
H6 -0.071 1.080 0.996
H7 -0.074 1.259 -0.764
H8 -1.286 -0.827 0.659

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43822.42021.01251.01272.05892.06152.6843
C21.43821.41902.01892.03581.09261.08701.9500
O32.42021.41902.60902.71962.07471.99690.9632
H41.01252.01892.60901.63092.90802.38032.9789
H51.01272.03582.71961.63092.35632.91922.6148
H62.05891.09262.07472.90802.35631.76842.2854
H72.06151.08701.99692.38032.91921.76842.8002
H82.68431.95000.96322.97892.61482.28542.8002

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.781 N1 C2 H6 108.109
N1 C2 H7 108.645 C2 N1 H4 109.705
C2 N1 H5 111.133 C2 O3 H8 108.365
O3 C2 H6 110.719 O3 C2 H7 104.889
H4 N1 H5 107.278 H6 C2 H7 108.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability