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: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-170.693883
Energy at 298.15K-170.700569
HF Energy-170.126443
Nuclear repulsion energy82.294019
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 QCISD/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 3901 3722 15.76      
2 A 3619 3453 0.56      
3 A 3534 3372 0.65      
4 A 3144 2999 33.78      
5 A 3059 2919 63.63      
6 A 1685 1607 25.49      
7 A 1537 1466 0.37      
8 A 1468 1400 52.38      
9 A 1421 1355 0.48      
10 A 1409 1345 2.39      
11 A 1202 1147 20.40      
12 A 1136 1084 32.00      
13 A 1069 1020 227.77      
14 A 936 893 4.02      
15 A 894 853 126.35      
16 A 491 469 62.27      
17 A 424 404 102.42      
18 A 323 308 57.58      

Unscaled Zero Point Vibrational Energy (zpe) 15624.6 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 14907.4 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 QCISD/6-311G**
ABC
1.27406 0.32167 0.28786

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.227 -0.157 -0.023
C2 -0.037 0.541 0.047
O3 -1.197 -0.265 -0.111
H4 1.250 -0.722 -0.866
H5 1.328 -0.791 0.763
H6 -0.067 1.086 1.001
H7 -0.083 1.265 -0.770
H8 -1.221 -0.863 0.638

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44502.42731.01521.01532.06552.07222.6323
C21.44501.42192.02152.03661.09831.09251.9302
O32.42731.42192.60092.72262.08322.00400.9587
H41.01522.02152.60091.63292.91362.39492.8964
H51.01532.03662.72261.63292.35022.92682.5531
H62.06551.09832.08322.91362.35021.77922.2949
H72.07221.09252.00402.39492.92681.77922.7941
H82.63231.93020.95872.89642.55312.29492.7941

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.696 N1 C2 H6 107.830
N1 C2 H7 108.703 C2 N1 H4 109.257
C2 N1 H5 110.525 C2 O3 H8 106.732
O3 C2 H6 110.853 O3 C2 H7 104.939
H4 N1 H5 107.064 H6 C2 H7 108.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability