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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3LYP/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no Planar 1A'
1 2 yes Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-169.970249
Energy at 298.15K-169.973992
HF Energy-169.970249
Nuclear repulsion energy71.302974
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-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' 3712 3592 42.15      
2 A' 3575 3459 33.92      
3 A' 2942 2847 91.83      
4 A' 1786 1728 432.86      
5 A' 1619 1566 58.58      
6 A' 1418 1372 6.04      
7 A' 1264 1223 112.32      
8 A' 1054 1020 5.10      
9 A' 568 550 10.79      
10 A" 1042 1008 2.56      
11 A" 640 619 14.34      
12 A" 255 247 202.20      

Unscaled Zero Point Vibrational Energy (zpe) 9937.6 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 9614.6 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-pVTZ
ABC
2.46158 0.37955 0.32884

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 1.196 0.234 0.000
N3 -0.937 -0.563 0.000
H4 -0.447 1.428 0.000
H5 -0.647 -1.527 0.000
H6 -1.918 -0.347 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21061.35721.10392.05012.0647
O21.21062.27752.03162.54893.1676
N31.35722.27752.05021.00661.0039
H41.10392.03162.05022.96142.3045
H52.05012.54891.00662.96141.7342
H62.06473.16761.00392.30451.7342

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.554 C1 N3 H6 121.234
O2 C1 N3 124.891 O2 C1 H4 122.686
N3 C1 H4 112.423 H5 N3 H6 119.211
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.020      
2 O -0.528      
3 N -0.131      
4 H 0.450      
5 H 0.111      
6 H 0.079      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.892 -0.663 0.000 3.948
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.851 -0.058 0.000
y -0.058 -15.091 0.000
z 0.000 0.000 -19.079
Traceless
 xyz
x -1.766 -0.058 0.000
y -0.058 3.873 0.000
z 0.000 0.000 -2.108
Polar
3z2-r2-4.215
x2-y2-3.760
xy-0.058
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.282 0.325 0.000
y 0.325 4.291 0.000
z 0.000 0.000 3.003


<r2> (average value of r2) Å2
<r2> 41.131
(<r2>)1/2 6.413

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-169.970250
Energy at 298.15K-169.973982
HF Energy-169.970250
Nuclear repulsion energy71.304938
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-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 3713 3592 42.21      
2 A 3576 3459 33.99      
3 A 2943 2848 91.62      
4 A 1785 1727 433.00      
5 A 1619 1566 58.42      
6 A 1418 1371 6.06      
7 A 1265 1224 112.16      
8 A 1054 1020 5.00      
9 A 1043 1009 2.56      
10 A 639 619 15.22      
11 A 568 550 10.82      
12 A 246 238 201.04      

Unscaled Zero Point Vibrational Energy (zpe) 9934.1 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 9611.2 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-pVTZ
ABC
2.46113 0.37961 0.32889

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.386 0.000
O2 1.194 -0.246 -0.000
N3 -1.082 -0.158 -0.000
H4 0.139 1.490 -0.000
H5 -1.185 -1.159 0.000
H6 -1.903 0.420 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21081.35701.10382.04962.0646
O21.21082.27742.03152.54813.1676
N31.35702.27742.05041.00661.0039
H41.10382.03152.05042.96132.3052
H52.04962.54811.00662.96131.7343
H62.06463.16761.00392.30521.7343

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.525 C1 N3 H6 121.255
O2 C1 N3 124.878 O2 C1 H4 122.661
N3 C1 H4 112.461 H5 N3 H6 119.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.019      
2 O -0.528      
3 N -0.130      
4 H 0.450      
5 H 0.111      
6 H 0.079      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.848 0.891 0.001 3.949
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.332 1.299 -0.001
y 1.299 -15.610 -0.001
z -0.001 -0.001 -19.078
Traceless
 xyz
x -0.988 1.299 -0.001
y 1.299 3.095 -0.001
z -0.001 -0.001 -2.108
Polar
3z2-r2-4.215
x2-y2-2.722
xy1.299
xz-0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.367 -0.126 0.000
y -0.126 4.207 0.000
z 0.000 0.000 3.003


<r2> (average value of r2) Å2
<r2> 41.127
(<r2>)1/2 6.413