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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCSD=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-170.634107
Energy at 298.15K-170.640775
HF Energy-170.089511
Nuclear repulsion energy82.087590
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-pVDZ
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 3850 3850 15.62      
2 A 3587 3587 0.31      
3 A 3502 3502 0.95      
4 A 3147 3147 37.21      
5 A 3059 3059 68.76      
6 A 1682 1682 18.07      
7 A 1518 1518 0.67      
8 A 1451 1451 56.83      
9 A 1411 1411 1.59      
10 A 1404 1404 1.84      
11 A 1191 1191 23.65      
12 A 1144 1144 27.74      
13 A 1078 1078 222.04      
14 A 928 928 3.94      
15 A 911 911 105.62      
16 A 486 486 51.66      
17 A 421 421 98.97      
18 A 313 313 58.35      

Unscaled Zero Point Vibrational Energy (zpe) 15541.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15541.4 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-pVDZ
ABC
1.26882 0.32048 0.28717

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.233 -0.155 -0.020
C2 -0.036 0.539 0.048
O3 -1.195 -0.266 -0.116
H4 1.238 -0.729 -0.867
H5 1.299 -0.818 0.757
H6 -0.068 1.094 1.005
H7 -0.078 1.271 -0.774
H8 -1.250 -0.835 0.662

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44802.43281.02351.02372.07442.07872.6643
C21.44801.42062.01672.03081.10731.10151.9340
O32.43281.42062.58772.69922.09242.01090.9658
H41.02352.01672.58771.62822.92122.39622.9226
H51.02372.03082.69921.62822.36242.93302.5512
H62.07441.10732.09242.92122.36241.78792.2886
H72.07871.10152.01092.39622.93301.78792.8060
H82.66431.93400.96582.92262.55122.28862.8060

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.004 N1 C2 H6 107.803
N1 C2 H7 108.483 C2 N1 H4 108.135
C2 N1 H5 109.291 C2 O3 H8 106.725
O3 C2 H6 111.124 O3 C2 H7 105.049
H4 N1 H5 105.367 H6 C2 H7 108.092
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability