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All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B3LYP/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS H all up 1A'
1 2 yes CS OH down 1A'

Conformer 1 (CS H all up)

Jump to S1C2
Energy calculated at B3LYP/aug-cc-pVQZ
 hartrees
Energy at 0K-169.954913
Energy at 298.15K-169.958922
HF Energy-169.954913
Nuclear repulsion energy70.934272
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 B3LYP/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3833 3714 79.41      
2 A' 3528 3418 13.77      
3 A' 3030 2936 53.04      
4 A' 1748 1693 222.86      
5 A' 1416 1372 13.47      
6 A' 1322 1281 172.87      
7 A' 1186 1149 39.47      
8 A' 1048 1016 221.47      
9 A' 620 601 1.41      
10 A" 1038 1005 2.23      
11 A" 827 801 65.54      
12 A" 416 403 64.42      

Unscaled Zero Point Vibrational Energy (zpe) 10004.8 cm-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 9693.6 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 B3LYP/aug-cc-pVQZ
ABC
2.66511 0.37074 0.32546

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.375 0.000
O2 -1.001 -0.536 0.000
N3 1.195 -0.009 0.000
H4 -0.341 1.414 0.000
H5 -1.852 -0.090 0.000
H6 1.831 0.781 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.35311.25541.09381.90911.8753
O21.35312.25842.05870.96103.1227
N31.25542.25842.09393.04811.0138
H41.09382.05872.09392.13182.2619
H51.90910.96103.04812.13183.7840
H61.87533.12271.01382.26193.7840

picture of hydroxymethylimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 110.018 C1 N3 H6 111.015
O2 C1 N3 119.896 O2 C1 H4 114.156
N3 C1 H4 125.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.131      
2 O -0.568      
3 N -0.589      
4 H 0.438      
5 H 0.322      
6 H 0.265      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.059 3.084 0.000 3.708
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.436 1.226 0.000
y 1.226 -18.310 0.000
z 0.000 0.000 -19.182
Traceless
 xyz
x 4.310 1.226 0.000
y 1.226 -1.500 0.000
z 0.000 0.000 -2.809
Polar
3z2-r2-5.618
x2-y23.873
xy1.226
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.724 -0.005 0.000
y -0.005 3.974 0.000
z 0.000 0.000 3.052


<r2> (average value of r2) Å2
<r2> 41.480
(<r2>)1/2 6.440

Conformer 2 (CS OH down)

Jump to S1C1
Energy calculated at B3LYP/aug-cc-pVQZ
 hartrees
Energy at 0K-169.963022
Energy at 298.15K-169.967172
HF Energy-169.963022
Nuclear repulsion energy71.265685
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 B3LYP/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3728 3612 51.74      
2 A' 3526 3416 11.27      
3 A' 3104 3007 26.89      
4 A' 1717 1664 291.92      
5 A' 1396 1353 21.31      
6 A' 1366 1323 3.51      
7 A' 1187 1150 99.06      
8 A' 1062 1029 189.28      
9 A' 592 573 46.18      
10 A" 1051 1018 0.66      
11 A" 827 801 32.71      
12 A" 623 604 164.30      

Unscaled Zero Point Vibrational Energy (zpe) 10088.6 cm-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 9774.8 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 B3LYP/aug-cc-pVQZ
ABC
2.39604 0.38404 0.33099

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
O2 -1.110 -0.342 0.000
N3 1.156 -0.085 0.000
H4 -0.261 1.473 0.000
H5 -0.827 -1.268 0.000
H6 1.876 0.628 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.34371.25961.08881.87611.8884
O21.34372.28012.00320.96833.1397
N31.25962.28012.10582.30911.0137
H41.08882.00322.10582.79862.2985
H51.87610.96832.30912.79863.3023
H61.88843.13971.01372.29853.3023

picture of hydroxymethylimine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 107.359 C1 N3 H6 111.881
O2 C1 N3 122.254 O2 C1 H4 110.436
N3 C1 H4 127.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.109      
2 O -0.590      
3 N -0.625      
4 H 0.499      
5 H 0.350      
6 H 0.258      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.032 1.005 0.000 1.005
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.917 3.241 0.000
y 3.241 -14.553 0.000
z 0.000 0.000 -19.171
Traceless
 xyz
x -3.055 3.241 0.000
y 3.241 4.991 0.000
z 0.000 0.000 -1.936
Polar
3z2-r2-3.872
x2-y2-5.364
xy3.241
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.302 0.064 0.000
y 0.064 4.230 0.000
z 0.000 0.000 3.033


<r2> (average value of r2) Å2
<r2> 40.839
(<r2>)1/2 6.391