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All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: QCISD(T)/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS H all up 1A'
Energy calculated at QCISD(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-169.616687
Energy at 298.15K-169.620681
HF Energy-168.971505
Nuclear repulsion energy70.737037
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(T)/6-311+G(3df,2p)
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' 3876 3696        
2 A' 3539 3375        
3 A' 3071 2929        
4 A' 1735 1654        
5 A' 1416 1351        
6 A' 1335 1274        
7 A' 1192 1137        
8 A' 1061 1012        
9 A' 610 582        
10 A" 1026 978        
11 A" 830 792        
12 A" 403 384        

Unscaled Zero Point Vibrational Energy (zpe) 10047.3 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 9582.1 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(T)/6-311+G(3df,2p)
ABC
2.61298 0.37006 0.32415

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.378 0.000
O2 -1.006 -0.529 0.000
N3 1.200 -0.025 0.000
H4 -0.329 1.422 0.000
H5 -1.847 -0.066 0.000
H6 1.826 0.777 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.35451.26571.09421.90011.8688
O21.35452.26292.06450.96033.1185
N31.26572.26292.10483.04771.0171
H41.09422.06452.10482.12562.2493
H51.90010.96033.04772.12563.7688
H61.86883.11851.01712.24933.7688

picture of hydroxymethylimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 109.154 C1 N3 H6 109.418
O2 C1 N3 119.408 O2 C1 H4 114.522
N3 C1 H4 126.070
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability