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: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-170.666610
Energy at 298.15K-170.673304
HF Energy-170.126415
Nuclear repulsion energy82.335152
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 MP2/6-311G**
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 3896 3702 21.27      
2 A 3648 3466 2.20      
3 A 3550 3373 0.77      
4 A 3177 3019 30.63      
5 A 3084 2930 61.38      
6 A 1672 1589 27.66      
7 A 1535 1458 0.21      
8 A 1460 1388 44.08      
9 A 1417 1346 0.57      
10 A 1399 1329 3.05      
11 A 1200 1140 21.49      
12 A 1134 1078 29.80      
13 A 1052 1000 235.63      
14 A 937 890 3.43      
15 A 879 835 140.62      
16 A 490 466 64.13      
17 A 433 412 103.76      
18 A 331 314 58.55      

Unscaled Zero Point Vibrational Energy (zpe) 15646.1 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 14866.9 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 MP2/6-311G**
ABC
1.27940 0.32151 0.28794

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.225 -0.157 -0.025
C2 -0.034 0.540 0.048
O3 -1.199 -0.263 -0.110
H4 1.249 -0.723 -0.866
H5 1.334 -0.786 0.764
H6 -0.061 1.084 0.999
H7 -0.083 1.260 -0.769
H8 -1.212 -0.868 0.636

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44122.42811.01451.01432.05972.06742.6231
C21.44121.42382.01942.03521.09641.09031.9276
O32.42811.42382.60382.72982.08372.00100.9601
H41.01452.01942.60381.63402.90892.39102.8874
H51.01432.03522.72981.63402.34452.92302.5503
H62.05971.09642.08372.90892.34451.77702.2957
H72.06741.09032.00102.39102.92301.77702.7895
H82.62311.92760.96012.88742.55032.29572.7895

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.877 N1 C2 H6 107.744
N1 C2 H7 108.712 C2 N1 H4 109.411
C2 N1 H5 110.752 C2 O3 H8 106.291
O3 C2 H6 110.880 O3 C2 H7 104.705
H4 N1 H5 107.302 H6 C2 H7 108.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability