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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2=FULL/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=FULL/STO-3G
 hartrees
Energy at 0K-168.008375
Energy at 298.15K-168.014870
HF Energy-167.863918
Nuclear repulsion energy79.752707
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=FULL/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 3430 44.87      
2 A 3776 3357 14.01      
3 A 3589 3190 14.89      
4 A 3489 3102 2.95      
5 A 3359 2986 13.90      
6 A 1922 1708 3.16      
7 A 1686 1499 1.24      
8 A 1634 1452 11.58      
9 A 1540 1369 1.19      
10 A 1526 1356 29.86      
11 A 1282 1139 0.72      
12 A 1249 1110 9.43      
13 A 1180 1048 54.01      
14 A 1004 893 44.15      
15 A 970 862 5.46      
16 A 464 413 30.31      
17 A 402 357 82.77      
18 A 322 286 36.61      

Unscaled Zero Point Vibrational Energy (zpe) 16625.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 14778.4 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 MP2=FULL/STO-3G
ABC
1.18251 0.30454 0.27165

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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
N11.51652.51291.05891.06002.13372.13432.6869
C21.51651.45882.05192.05871.11641.11221.9401
O32.51291.45882.61052.66102.14242.06431.0175
H41.05892.05192.61051.64252.96952.41232.9339
H51.06002.05872.66101.64252.42742.97282.4261
H62.13371.11642.14242.96952.42741.80932.2789
H72.13431.11222.06432.41232.97281.80932.8523
H82.68691.94011.01752.93392.42612.27892.8523

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.243 N1 C2 H6 107.291
N1 C2 H7 107.573 C2 N1 H4 104.229
C2 N1 H5 104.678 C2 O3 H8 101.672
O3 C2 H6 111.905 O3 C2 H7 106.032
H4 N1 H5 101.637 H6 C2 H7 108.557
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability