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

using model chemistry: QCISD(TQ)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(TQ)/cc-pVDZ
 hartrees
Energy at 0K-244.545394
Energy at 298.15K 
HF Energy-243.845494
Nuclear repulsion energy122.956792
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 QCISD(TQ)/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' 3813 3813        
2 A' 3799 3799        
3 A' 3649 3649        
4 A' 1882 1882        
5 A' 1612 1612        
6 A' 1458 1458        
7 A' 1259 1259        
8 A' 1082 1082        
9 A' 967 967        
10 A' 587 587        
11 A' 486 486        
12 A" 784 784        
13 A" 592 592        
14 A" 478 478        
15 A" 377i 377i        

Unscaled Zero Point Vibrational Energy (zpe) 11035.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11035.1 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 QCISD(TQ)/cc-pVDZ
ABC
0.38178 0.36002 0.18529

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.133 0.000
O2 -0.045 1.349 0.000
N3 1.134 -0.627 0.000
O4 -1.105 -0.671 0.000
H5 2.027 -0.154 0.000
H6 1.084 -1.636 0.000
H7 -1.849 -0.047 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21601.36511.36652.04762.07551.8577
O21.21602.30052.28042.56013.19162.2806
N31.36512.30052.23921.01071.01093.0387
O41.36652.28042.23923.17452.39260.9709
H52.04762.56011.01073.17451.75693.8777
H62.07553.19161.01092.39261.75693.3361
H71.85772.28063.03870.97093.87773.3361

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 118.285 C1 N3 H6 121.016
C1 O4 H7 103.986 O2 C1 N3 125.969
O2 C1 O4 123.915 N3 C1 O4 110.116
H5 N3 H6 120.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability