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All results from a given calculation for CH3NO2 (Methane, nitro-)

using model chemistry: B97D3/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS Os out of place 1A'
1 2 yes CS Os in plane 1A'

Conformer 1 (CS Os out of place)

Jump to S1C2
Energy calculated at B97D3/daug-cc-pVTZ
 hartrees
Energy at 0K-244.984665
Energy at 298.15K 
HF Energy-244.984665
Nuclear repulsion energy124.343237
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 B97D3/daug-cc-pVTZ
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' 3121 3121 3.39 43.10 0.72 0.84
2 A' 3029 3029 1.71 146.73 0.01 0.01
3 A' 1446 1446 10.52 4.05 0.74 0.85
4 A' 1381 1381 15.61 4.00 0.58 0.74
5 A' 1343 1343 89.63 10.55 0.36 0.53
6 A' 1101 1101 0.44 0.69 0.33 0.50
7 A' 887 887 17.38 14.90 0.07 0.13
8 A' 634 634 9.10 7.28 0.31 0.48
9 A' 594 594 3.73 1.64 0.44 0.61
10 A" 3151 3151 1.19 39.93 0.75 0.86
11 A" 1559 1559 287.28 4.55 0.75 0.86
12 A" 1433 1433 49.03 7.54 0.75 0.86
13 A" 1080 1080 10.49 2.16 0.75 0.86
14 A" 469 469 0.86 1.17 0.75 0.86
15 A" 16i 16i 0.02 0.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10605.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10605.0 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 B97D3/daug-cc-pVTZ
ABC
0.40799 0.34667 0.19435

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 -1.335 0.000
N2 -0.010 0.178 0.000
H3 1.050 -1.634 0.000
H4 -0.493 -1.676 0.908
H5 -0.493 -1.676 -0.908
O6 0.000 0.734 -1.091
O7 0.000 0.734 1.091

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 O6 O7
C11.51271.09161.08791.08792.33902.3390
N21.51272.09902.11952.11951.22451.2245
H31.09162.09901.79101.79102.81072.8107
H41.08792.11951.79101.81543.16932.4667
H51.08792.11951.79101.81542.46673.1693
O62.33901.22452.81073.16932.46672.1814
O72.33901.22452.81072.46673.16932.1814

picture of Methane, nitro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O6 117.028 C1 N2 O7 117.028
N2 C1 H3 106.284 N2 C1 H4 108.066
N2 C1 H5 108.066 H3 C1 H4 110.519
H3 C1 H5 110.519 H4 C1 H5 113.092
O6 N2 O7 125.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.493      
2 N 1.640      
3 H 0.377      
4 H 0.411      
5 H 0.411      
6 O -1.173      
7 O -1.173      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.024 -3.422 0.000 3.422
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.643 -0.036 0.000
y -0.036 5.531 0.000
z 0.000 0.000 5.866


<r2> (average value of r2) Å2
<r2> 64.752
(<r2>)1/2 8.047

Conformer 2 (CS Os in plane)

Jump to S1C1
Energy calculated at B97D3/daug-cc-pVTZ
 hartrees
Energy at 0K-244.984670
Energy at 298.15K 
HF Energy-244.984670
Nuclear repulsion energy124.343724
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 B97D3/daug-cc-pVTZ
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' 3150 3150 2.88 38.72 0.75 0.85
2 A' 3029 3029 1.96 146.96 0.00 0.01
3 A' 1559 1559 286.33 4.53 0.75 0.85
4 A' 1433 1433 48.77 7.22 0.73 0.85
5 A' 1381 1381 15.82 3.99 0.59 0.74
6 A' 1343 1343 90.20 10.75 0.36 0.53
7 A' 1079 1079 10.47 2.64 0.63 0.78
8 A' 887 887 17.19 14.82 0.07 0.13
9 A' 628 628 10.60 8.26 0.31 0.48
10 A' 467 467 1.00 1.23 0.75 0.86
11 A" 3120 3120 1.37 44.47 0.75 0.86
12 A" 1447 1447 10.84 4.40 0.75 0.86
13 A" 1103 1103 0.33 0.10 0.75 0.86
14 A" 605 605 2.30 0.59 0.75 0.86
15 A" 23 23 0.02 0.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10626.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10626.1 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 B97D3/daug-cc-pVTZ
ABC
0.40808 0.34664 0.19435

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 -1.334 0.000
N2 0.000 0.178 0.000
H3 1.080 -1.652 0.000
H4 -0.492 -1.667 0.891
H5 -0.492 -1.667 -0.891
O6 1.069 0.775 0.000
O7 -1.111 0.693 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 O6 O7
C11.51231.08711.09031.09032.34642.3309
N21.51232.12442.10702.10701.22451.2247
H31.08712.12441.80701.80702.42663.2088
H41.09032.10701.80701.78293.03212.5973
H51.09032.10701.80701.78293.03212.5973
O62.34641.22452.42663.03213.03212.1818
O72.33091.22473.20882.59732.59732.1818

picture of Methane, nitro- state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O6 117.661 C1 N2 O7 116.385
N2 C1 H3 108.517 N2 C1 H4 106.994
N2 C1 H5 106.994 H3 C1 H4 112.182
H3 C1 H5 112.182 H4 C1 H5 109.694
O6 N2 O7 125.954
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.552      
2 N 1.712      
3 H 0.408      
4 H 0.415      
5 H 0.415      
6 O -1.093      
7 O -1.305      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.096 -3.419 0.000 3.420
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.865 0.063 0.000
y 0.063 5.533 0.000
z 0.000 0.000 3.642


<r2> (average value of r2) Å2
<r2> 64.752
(<r2>)1/2 8.047