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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-170.637663
Energy at 298.15K-170.644281
HF Energy-170.093005
Nuclear repulsion energy82.265595
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 MP3=FULL/6-31+G**
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 3945 3675 24.11      
2 A 3726 3471 5.33      
3 A 3626 3378 1.67      
4 A 3237 3015 26.57      
5 A 3149 2934 50.75      
6 A 1726 1608 40.01      
7 A 1571 1463 0.09      
8 A 1470 1370 51.39      
9 A 1427 1330 0.68      
10 A 1406 1310 4.69      
11 A 1193 1112 50.74      
12 A 1139 1062 31.83      
13 A 1059 986 230.19      
14 A 930 867 3.55      
15 A 851 793 162.00      
16 A 490 456 52.53      
17 A 406 378 111.88      
18 A 301 280 89.71      

Unscaled Zero Point Vibrational Energy (zpe) 15826.0 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 14743.5 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 MP3=FULL/6-31+G**
ABC
1.28957 0.31894 0.28657

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.224 -0.161 -0.021
C2 -0.031 0.538 0.048
O3 -1.201 -0.263 -0.114
H4 1.291 -0.701 -0.872
H5 1.364 -0.778 0.767
H6 -0.069 1.075 0.996
H7 -0.078 1.255 -0.764
H8 -1.285 -0.847 0.644

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43802.42891.01011.00992.05692.06262.6850
C21.43801.42742.03172.04731.08981.08481.9613
O32.42891.42742.64092.76012.07481.99700.9605
H41.01012.03172.64091.64192.91362.39002.9925
H51.00992.04732.76011.64192.35272.92502.6528
H62.05691.08982.07482.91362.35271.76942.3017
H72.06261.08481.99702.39002.92501.76942.8033
H82.68501.96130.96052.99252.65282.30172.8033

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.923 N1 C2 H6 108.137
N1 C2 H7 108.884 C2 N1 H4 110.973
C2 N1 H5 112.339 C2 O3 H8 108.865
O3 C2 H6 110.308 O3 C2 H7 104.467
H4 N1 H5 108.741 H6 C2 H7 108.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability