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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCSD=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCSD=FULL/cc-pVTZ
 hartrees
Energy at 0K-170.849851
Energy at 298.15K-170.856468
HF Energy-170.147336
Nuclear repulsion energy82.716674
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 CCSD=FULL/cc-pVTZ
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 3905 3702 23.05      
2 A 3645 3456 2.74      
3 A 3563 3378 1.36      
4 A 3148 2984 26.42      
5 A 3085 2925 51.94      
6 A 1695 1607 25.64      
7 A 1546 1466 0.06      
8 A 1455 1379 41.20      
9 A 1421 1347 0.32      
10 A 1407 1334 5.07      
11 A 1193 1131 33.09      
12 A 1142 1083 31.34      
13 A 1064 1009 212.80      
14 A 925 877 3.75      
15 A 859 814 140.22      
16 A 495 469 45.13      
17 A 404 383 91.04      
18 A 287 272 68.58      

Unscaled Zero Point Vibrational Energy (zpe) 15618.0 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 14807.5 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 CCSD=FULL/cc-pVTZ
ABC
1.29794 0.32349 0.29031

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.220 -0.158 -0.020
C2 -0.033 0.535 0.048
O3 -1.191 -0.263 -0.115
H4 1.267 -0.707 -0.864
H5 1.332 -0.786 0.760
H6 -0.069 1.076 0.990
H7 -0.076 1.254 -0.761
H8 -1.264 -0.838 0.646

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43312.41531.00841.00822.05032.05432.6603
C21.43311.41602.01612.02881.08751.08291.9389
O32.41531.41602.60832.72152.06741.99050.9566
H41.00842.01612.60831.62772.89902.37902.9506
H51.00822.02882.72151.62772.34162.90832.5992
H62.05031.08752.06742.89902.34161.76052.2827
H72.05431.08291.99052.37902.90831.76052.7871
H82.66031.93890.95662.95062.59922.28272.7871

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.936 N1 C2 H6 108.077
N1 C2 H7 108.675 C2 N1 H4 110.120
C2 N1 H5 111.218 C2 O3 H8 108.045
O3 C2 H6 110.660 O3 C2 H7 104.821
H4 N1 H5 107.637 H6 C2 H7 108.417
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability