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: CID/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 CID/6-311G*
 hartrees
Energy at 0K-170.582993
Energy at 298.15K-170.589715
HF Energy-170.110895
Nuclear repulsion energy82.750874
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 CID/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 3984 3702 13.59      
2 A 3731 3466 1.08      
3 A 3645 3386 0.41      
4 A 3231 3001 34.81      
5 A 3139 2917 66.41      
6 A 1793 1666 40.63      
7 A 1580 1468 0.11      
8 A 1506 1399 59.34      
9 A 1463 1359 0.70      
10 A 1454 1351 3.77      
11 A 1228 1141 37.42      
12 A 1168 1085 39.44      
13 A 1112 1033 246.10      
14 A 956 888 2.86      
15 A 916 851 160.59      
16 A 504 468 60.18      
17 A 432 401 128.49      
18 A 322 299 82.21      

Unscaled Zero Point Vibrational Energy (zpe) 16081.7 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 14941.5 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 CID/6-311G*
ABC
1.29771 0.32376 0.29052

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.220 -0.158 -0.020
C2 -0.036 0.535 0.047
O3 -1.189 -0.264 -0.113
H4 1.270 -0.703 -0.864
H5 1.344 -0.778 0.763
H6 -0.072 1.076 0.994
H7 -0.081 1.255 -0.764
H8 -1.271 -0.842 0.638

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43552.41261.00631.00642.05432.05962.6654
C21.43551.41182.01732.03471.09151.08551.9419
O32.41261.41182.60852.72872.06641.98960.9516
H41.00632.01732.60851.63042.90212.38162.9556
H51.00642.03472.72871.63042.34462.91472.6185
H62.05431.09152.06642.90212.34461.76692.2900
H72.05961.08551.98962.38162.91471.76692.7892
H82.66541.94190.95162.95562.61852.29002.7892

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.835 N1 C2 H6 107.990
N1 C2 H7 108.775 C2 N1 H4 110.169
C2 N1 H5 111.657 C2 O3 H8 108.943
O3 C2 H6 110.618 O3 C2 H7 104.878
H4 N1 H5 108.204 H6 C2 H7 108.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability