return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-169.440205
Energy at 298.15K-169.446809
HF Energy-169.122437
Nuclear repulsion energy80.404986
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 MP2/3-21G*
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 3576 3402 0.40      
2 A 3493 3323 2.60      
3 A 3470 3301 0.54      
4 A 3186 3031 29.43      
5 A 3083 2933 62.28      
6 A 1772 1686 22.24      
7 A 1593 1516 0.69      
8 A 1465 1393 25.31      
9 A 1438 1368 0.31      
10 A 1406 1338 3.95      
11 A 1189 1131 15.64      
12 A 1103 1049 33.92      
13 A 953 907 179.98      
14 A 917 872 11.29      
15 A 733 697 239.46      
16 A 455 433 39.40      
17 A 444 422 178.59      
18 A 345 328 67.27      

Unscaled Zero Point Vibrational Energy (zpe) 15309.8 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 14564.3 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 MP2/3-21G*
ABC
1.26344 0.30007 0.27105

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.249 -0.171 -0.023
C2 -0.021 0.544 0.054
O3 -1.251 -0.258 -0.116
H4 1.359 -0.680 -0.900
H5 1.429 -0.781 0.775
H6 -0.036 1.088 1.005
H7 -0.069 1.257 -0.767
H8 -1.297 -0.884 0.655

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.45932.50361.02001.02052.07222.08092.7295
C21.45931.47812.07632.09161.09621.08902.0069
O32.50361.47812.75772.87212.13182.02940.9940
H41.02002.07632.75771.68002.94992.41013.0840
H51.02052.09162.87211.68002.38502.96212.7302
H62.07221.09622.13182.94992.38501.78112.3668
H72.08091.08902.02942.41012.96211.78112.8489
H82.72952.00690.99403.08402.73022.36682.8489

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.924 N1 C2 H6 107.511
N1 C2 H7 108.616 C2 N1 H4 112.539
C2 N1 H5 113.845 C2 O3 H8 106.914
O3 C2 H6 110.939 O3 C2 H7 103.426
H4 N1 H5 110.839 H6 C2 H7 109.191
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability