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: B2PLYP=FULLultrafine/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at B2PLYP=FULLultrafine/Def2TZVPP
 hartrees
Energy at 0K-171.041866
Energy at 298.15K 
HF Energy-170.819760
Nuclear repulsion energy82.273407
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 B2PLYP=FULLultrafine/Def2TZVPP
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 3840 3840 22.43      
2 A 3619 3619 4.09      
3 A 3531 3531 1.68      
4 A 3139 3139 25.34      
5 A 3062 3062 52.09      
6 A 1675 1675 26.26      
7 A 1522 1522 0.06      
8 A 1434 1434 31.56      
9 A 1398 1398 1.19      
10 A 1378 1378 6.83      
11 A 1169 1169 32.90      
12 A 1107 1107 28.62      
13 A 1001 1001 235.24      
14 A 916 916 3.49      
15 A 812 812 153.70      
16 A 480 480 47.22      
17 A 395 395 84.81      
18 A 275 275 74.58      

Unscaled Zero Point Vibrational Energy (zpe) 15376.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15376.0 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 B2PLYP=FULLultrafine/Def2TZVPP
ABC
1.29516 0.31836 0.28641

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.225 -0.160 -0.020
C2 -0.029 0.535 0.048
O3 -1.202 -0.263 -0.116
H4 1.293 -0.704 -0.868
H5 1.359 -0.781 0.766
H6 -0.067 1.075 0.994
H7 -0.075 1.254 -0.765
H8 -1.293 -0.832 0.652

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43512.43121.01031.01012.05502.06012.6916
C21.43511.42852.03042.04301.09031.08571.9583
O32.43121.42852.64352.75812.07641.99780.9601
H41.01032.03042.64351.63742.91302.39083.0029
H51.01012.04302.75811.63742.35172.92212.6557
H62.05501.09032.07642.91302.35171.76812.2938
H72.06011.08571.99782.39082.92211.76812.8005
H82.69161.95830.96013.00292.65572.29382.8005

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.201 N1 C2 H6 108.145
N1 C2 H7 108.828 C2 N1 H4 111.068
C2 N1 H5 112.168 C2 O3 H8 108.540
O3 C2 H6 110.323 O3 C2 H7 104.411
H4 N1 H5 108.276 H6 C2 H7 108.690
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability