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: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-170.626134
Energy at 298.15K-170.632750
HF Energy-170.092873
Nuclear repulsion energy82.194355
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 MP3/6-31+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 3943 3669 23.92      
2 A 3722 3463 5.16      
3 A 3623 3371 1.62      
4 A 3233 3009 26.71      
5 A 3147 2928 50.94      
6 A 1724 1604 39.75      
7 A 1568 1459 0.11      
8 A 1468 1366 51.99      
9 A 1425 1326 0.72      
10 A 1405 1307 4.27      
11 A 1192 1109 49.83      
12 A 1138 1059 31.77      
13 A 1057 984 231.70      
14 A 930 865 3.50      
15 A 852 793 160.25      
16 A 489 455 52.31      
17 A 405 377 111.94      
18 A 301 280 89.10      

Unscaled Zero Point Vibrational Energy (zpe) 15810.3 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 14711.5 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 MP3/6-31+G**
ABC
1.28709 0.31841 0.28608

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.225 -0.161 -0.021
C2 -0.031 0.539 0.048
O3 -1.202 -0.263 -0.114
H4 1.291 -0.702 -0.872
H5 1.364 -0.779 0.768
H6 -0.068 1.076 0.997
H7 -0.078 1.256 -0.765
H8 -1.285 -0.848 0.644

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43932.43121.01101.01082.05882.06462.6863
C21.43931.42882.03292.04851.09081.08581.9625
O32.43121.42882.64202.76162.07671.99870.9611
H41.01102.03292.64201.64302.91572.39192.9924
H51.01082.04852.76161.64302.35412.92732.6528
H62.05881.09082.07672.91572.35411.77152.3035
H72.06461.08581.99872.39192.92731.77152.8053
H82.68631.96250.96112.99242.65282.30352.8053

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.920 N1 C2 H6 108.130
N1 C2 H7 108.884 C2 N1 H4 110.915
C2 N1 H5 112.281 C2 O3 H8 108.825
O3 C2 H6 110.304 O3 C2 H7 104.452
H4 N1 H5 108.710 H6 C2 H7 108.946
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability