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All results from a given calculation for NH2CH2OH (aminomethanol)

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

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/6-31G
 hartrees
Energy at 0K-170.336452
Energy at 298.15K-170.342992
HF Energy-169.996129
Nuclear repulsion energy80.759958
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/6-31G
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 3705 3705 3.20      
2 A 3683 3683 2.45      
3 A 3591 3591 1.54      
4 A 3165 3165 29.86      
5 A 3068 3068 57.78      
6 A 1767 1767 36.91      
7 A 1565 1565 0.21      
8 A 1454 1454 30.53      
9 A 1415 1415 2.21      
10 A 1393 1393 5.37      
11 A 1183 1183 54.20      
12 A 1130 1130 26.88      
13 A 957 957 213.13      
14 A 912 912 6.29      
15 A 694 694 287.25      
16 A 460 460 55.83      
17 A 428 428 140.02      
18 A 311 311 134.80      

Unscaled Zero Point Vibrational Energy (zpe) 15440.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15440.6 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/6-31G
ABC
1.26705 0.30350 0.27389

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.231 -0.181 -0.022
C2 -0.016 0.544 0.050
O3 -1.242 -0.260 -0.113
H4 1.401 -0.660 -0.897
H5 1.481 -0.732 0.790
H6 -0.049 1.090 1.004
H7 -0.075 1.259 -0.775
H8 -1.344 -0.881 0.633

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44392.47551.01241.01262.07502.08422.7474
C21.44391.47522.08712.10181.09991.09322.0338
O32.47551.47522.78602.90702.11992.02660.9762
H41.01242.08712.78601.68992.96342.42393.1507
H51.01262.10182.90701.68992.38932.97222.8331
H62.07501.09992.11992.96342.38931.78782.3880
H72.08421.09322.02662.42392.97221.78782.8591
H82.74742.03380.97623.15072.83312.38802.8591

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.995 N1 C2 H6 108.557
N1 C2 H7 109.696 C2 N1 H4 115.235
C2 N1 H5 116.560 C2 O3 H8 110.469
O3 C2 H6 109.965 O3 C2 H7 103.190
H4 N1 H5 113.140 H6 C2 H7 109.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability