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All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD(T)/6-311G*

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 CCSD(T)/6-311G*
 hartrees
Energy at 0K-169.468754
Energy at 298.15K-169.472728
HF Energy-168.934783
Nuclear repulsion energy70.517948
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(T)/6-311G*
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' 3839 3695        
2 A' 3513 3382        
3 A' 3039 2926        
4 A' 1756 1690        
5 A' 1457 1402        
6 A' 1370 1319        
7 A' 1228 1182        
8 A' 1080 1040        
9 A' 618 595        
10 A" 1035 996        
11 A" 841 809        
12 A" 372 358        

Unscaled Zero Point Vibrational Energy (zpe) 10073.7 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 9697.0 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(T)/6-311G*
ABC
2.59479 0.36767 0.32204

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.378 0.000
O2 -1.009 -0.532 0.000
N3 1.205 -0.023 0.000
H4 -0.335 1.427 0.000
H5 -1.850 -0.068 0.000
H6 1.823 0.788 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.35911.26981.10101.90331.8679
O21.35912.27132.07240.96093.1239
N31.26982.27132.11493.05521.0191
H41.10102.07242.11492.12912.2501
H51.90330.96093.05522.12913.7711
H61.86793.12391.01912.25013.7711

picture of hydroxymethylimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 109.038 C1 N3 H6 108.898
O2 C1 N3 119.502 O2 C1 H4 114.382
N3 C1 H4 126.116
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability