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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-34.253258
Energy at 298.15K-34.259884
HF Energy-33.765786
Nuclear repulsion energy49.172958
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/CEP-121G*
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 3782 3604 15.99      
2 A 3619 3449 1.61      
3 A 3513 3347 0.91      
4 A 3199 3048 30.27      
5 A 3097 2951 58.83      
6 A 1726 1645 41.61      
7 A 1540 1467 0.04      
8 A 1448 1380 56.26      
9 A 1410 1343 0.57      
10 A 1388 1323 1.37      
11 A 1176 1121 28.81      
12 A 1113 1061 24.73      
13 A 1022 974 306.73      
14 A 927 883 3.84      
15 A 885 843 131.42      
16 A 479 456 50.25      
17 A 427 407 124.13      
18 A 304 290 81.43      

Unscaled Zero Point Vibrational Energy (zpe) 15528.1 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 14795.1 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/CEP-121G*
ABC
1.26504 0.31237 0.28086

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.241 -0.162 -0.022
C2 -0.026 0.545 0.048
O3 -1.215 -0.265 -0.117
H4 1.269 -0.723 -0.873
H5 1.347 -0.796 0.771
H6 -0.061 1.082 1.004
H7 -0.076 1.259 -0.775
H8 -1.289 -0.832 0.671

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.45312.45981.01981.01982.07232.07882.7072
C21.45311.44742.03302.05051.09661.09091.9690
O32.45981.44742.63612.76252.09792.01290.9732
H41.01982.03302.63611.64742.92362.39662.9894
H51.01982.05052.76251.64742.35832.93842.6380
H62.07231.09662.09792.92362.35831.78752.2985
H72.07881.09092.01292.39662.93841.78752.8165
H82.70721.96900.97322.98942.63802.29852.8165

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.005 N1 C2 H6 107.921
N1 C2 H7 108.767 C2 N1 H4 109.341
C2 N1 H5 110.811 C2 O3 H8 107.239
O3 C2 H6 110.342 O3 C2 H7 104.052
H4 N1 H5 107.741 H6 C2 H7 109.603
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability