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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2/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 MP2/STO-3G
 hartrees
Energy at 0K-168.007628
Energy at 298.15K-168.014123
HF Energy-167.863888
Nuclear repulsion energy79.745113
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 MP2/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 3859 3365 44.81      
2 A 3776 3292 14.03      
3 A 3589 3129 14.90      
4 A 3488 3042 2.95      
5 A 3359 2928 13.90      
6 A 1922 1675 3.16      
7 A 1686 1470 1.25      
8 A 1634 1425 11.58      
9 A 1539 1342 1.18      
10 A 1525 1330 29.88      
11 A 1282 1117 0.74      
12 A 1248 1089 9.50      
13 A 1179 1028 53.92      
14 A 1004 875 44.07      
15 A 969 845 5.46      
16 A 464 405 30.31      
17 A 402 350 82.76      
18 A 322 281 36.63      

Unscaled Zero Point Vibrational Energy (zpe) 16623.3 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 14493.9 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 MP2/STO-3G
ABC
1.18221 0.30449 0.27159

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.284 -0.157 -0.012
C2 -0.048 0.565 0.054
O3 -1.223 -0.280 -0.128
H4 1.229 -0.723 -0.906
H5 1.216 -0.915 0.726
H6 -0.078 1.117 1.024
H7 -0.070 1.305 -0.776
H8 -1.209 -0.838 0.722

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.51682.51321.05901.06012.13392.13462.6871
C21.51681.45892.05212.05881.11651.11231.9402
O32.51321.45892.61062.66102.14252.06451.0175
H41.05902.05212.61061.64262.96972.41252.9341
H51.06012.05882.66101.64262.42762.97302.4261
H62.13391.11652.14252.96972.42761.80952.2790
H72.13461.11232.06452.41252.97301.80952.8525
H82.68711.94021.01752.93412.42612.27902.8525

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.237 N1 C2 H6 107.290
N1 C2 H7 107.573 C2 N1 H4 104.220
C2 N1 H5 104.669 C2 O3 H8 101.669
O3 C2 H6 111.905 O3 C2 H7 106.034
H4 N1 H5 101.632 H6 C2 H7 108.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability