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All results from a given calculation for NH2COOH (Carbamic acid)

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K-0.153003
HF Energy-0.153003
Nuclear repulsion energy90.801714
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 PM6
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' 2821 2997 248.75      
2 A' 2801 2976 188.52      
3 A' 2546 2704 345.46      
4 A' 1845 1960 743.79      
5 A' 1579 1677 76.25      
6 A' 1404 1492 491.23      
7 A' 1184 1257 59.63      
8 A' 1132 1202 5.58      
9 A' 997 1059 76.42      
10 A' 495 526 51.71      
11 A' 413 439 1.39      
12 A" 635 675 77.20      
13 A" 458 487 183.88      
14 A" 438 466 178.93      
15 A" 127i 135i 373.52      

Unscaled Zero Point Vibrational Energy (zpe) 9310.3 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 9891.2 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 PM6
ABC
0.38103 0.34806 0.18190

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.148 0.000
O2 -0.204 1.343 0.000
N3 1.210 -0.513 0.000
O4 -1.033 -0.777 0.000
H5 2.070 0.013 0.000
H6 1.263 -1.518 0.000
H7 -1.917 -0.321 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21261.37891.38642.07482.09041.9737
O21.21262.33302.27692.63433.21522.3887
N31.37892.33302.25871.00811.00713.1336
O41.38642.27692.25873.20232.41190.9954
H52.07482.63431.00813.20231.73164.0017
H62.09043.21521.00712.41191.73163.3979
H71.97372.38873.13360.99544.00173.3979

picture of Carbamic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.941 C1 N3 H6 121.582
C1 O4 H7 110.846 O2 C1 N3 128.272
O2 C1 O4 122.195 N3 C1 O4 109.533
H5 N3 H6 118.478
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability