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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B2PLYP/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 B2PLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-169.845003
Energy at 298.15K 
HF Energy-169.643087
Nuclear repulsion energy71.255538
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 B2PLYP/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' 3741 3595 47.37      
2 A' 3598 3458 40.12      
3 A' 2986 2870 85.59      
4 A' 1775 1706 418.72      
5 A' 1625 1561 50.33      
6 A' 1421 1366 6.77      
7 A' 1272 1223 112.36      
8 A' 1055 1014 5.16      
9 A' 567 545 10.64      
10 A" 1047 1006 3.26      
11 A" 640 615 13.52      
12 A" 206 198 204.77      

Unscaled Zero Point Vibrational Energy (zpe) 9965.9 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 9577.3 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 B2PLYP/aug-cc-pVTZ
ABC
2.45578 0.37916 0.32845

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.199 0.228 0.000
N3 -0.940 -0.559 0.000
H4 -0.441 1.428 0.000
H5 -0.650 -1.522 0.000
H6 -1.918 -0.339 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21411.35721.10072.04752.0630
O21.21412.27922.03232.54593.1684
N31.35722.27922.04901.00531.0027
H41.10072.03232.04902.95742.3033
H52.04752.54591.00532.95741.7340
H62.06303.16841.00272.30331.7340

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.405 C1 N3 H6 121.166
O2 C1 N3 124.759 O2 C1 H4 122.710
N3 C1 H4 112.531 H5 N3 H6 119.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.058      
2 O -0.519      
3 N -0.184      
4 H 0.502      
5 H 0.149      
6 H 0.109      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.880 -0.623 0.000 3.929
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.797 -0.072 0.000
y -0.072 -15.125 0.000
z 0.000 0.000 -19.164
Traceless
 xyz
x -1.652 -0.072 0.000
y -0.072 3.856 0.000
z 0.000 0.000 -2.203
Polar
3z2-r2-4.406
x2-y2-3.672
xy-0.072
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.307 0.338 0.000
y 0.338 4.226 0.000
z 0.000 0.000 3.004


<r2> (average value of r2) Å2
<r2> 41.169
(<r2>)1/2 6.416

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B2PLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-169.845005
Energy at 298.15K-169.848678
HF Energy-169.643088
Nuclear repulsion energy71.255709
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 B2PLYP/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 3741 3595 47.37      
2 A 3598 3458 40.11      
3 A 2987 2870 85.59      
4 A 1775 1706 418.65      
5 A 1625 1562 50.32      
6 A 1421 1366 6.77      
7 A 1272 1223 112.39      
8 A 1055 1014 5.17      
9 A 1047 1006 3.27      
10 A 640 615 13.78      
11 A 567 545 10.64      
12 A 204 196 204.52      

Unscaled Zero Point Vibrational Energy (zpe) 9966.4 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 9577.7 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 B2PLYP/aug-cc-pVTZ
ABC
2.45584 0.37915 0.32845

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.160 0.388 0.000
O2 -1.195 -0.246 0.000
N3 1.082 -0.159 -0.000
H4 -0.136 1.489 0.000
H5 1.181 -1.159 0.000
H6 1.903 0.418 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21411.35721.10072.04762.0630
O21.21412.27922.03232.54593.1684
N31.35722.27922.04901.00531.0027
H41.10072.03232.04902.95742.3033
H52.04762.54591.00532.95741.7339
H62.06303.16841.00272.30331.7339

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.406 C1 N3 H6 121.167
O2 C1 N3 124.760 O2 C1 H4 122.710
N3 C1 H4 112.530 H5 N3 H6 119.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.058      
2 O -0.519      
3 N -0.184      
4 H 0.502      
5 H 0.149      
6 H 0.109      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.824 0.902 0.002 3.929
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.339 -1.264 0.004
y -1.264 -15.592 -0.001
z 0.004 -0.001 -19.163
Traceless
 xyz
x -0.961 -1.264 0.004
y -1.264 3.159 -0.001
z 0.004 -0.001 -2.197
Polar
3z2-r2-4.395
x2-y2-2.747
xy-1.264
xz0.004
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.373 0.131 -0.000
y 0.131 4.151 0.000
z -0.000 0.000 3.004


<r2> (average value of r2) Å2
<r2> 41.169
(<r2>)1/2 6.416