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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

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

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-169.011324
Energy at 298.15K-169.015053
HF Energy-169.011324
Nuclear repulsion energy72.328497
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 HF/Def2TZVPP
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' 3964 3593 62.72      
2 A' 3824 3466 57.29      
3 A' 3149 2854 89.68      
4 A' 1956 1773 548.12      
5 A' 1765 1600 71.97      
6 A' 1547 1402 11.29      
7 A' 1362 1235 159.04      
8 A' 1149 1041 12.02      
9 A' 620 562 15.65      
10 A" 1179 1068 0.00      
11 A" 665 603 23.54      
12 A" 187 170 250.46      

Unscaled Zero Point Vibrational Energy (zpe) 10683.1 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 9683.1 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 HF/Def2TZVPP
ABC
2.53780 0.38969 0.33781

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.415 0.000
O2 1.174 0.241 0.000
N3 -0.920 -0.565 0.000
H4 -0.439 1.413 0.000
H5 -0.625 -1.512 0.000
H6 -1.887 -0.362 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18701.34461.09062.02542.0407
O21.18702.24451.99402.51193.1202
N31.34462.24452.03650.99130.9881
H41.09061.99402.03652.93102.2910
H52.02542.51190.99132.93101.7075
H62.04073.12020.98812.29101.7075

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.475 C1 N3 H6 121.297
O2 C1 N3 124.774 O2 C1 H4 122.144
N3 C1 H4 113.083 H5 N3 H6 119.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.435      
2 O -0.469      
3 N -0.409      
4 H 0.029      
5 H 0.215      
6 H 0.198      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.099 -0.532 0.000 4.133
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.682 -0.310 0.000
y -0.310 -14.570 0.000
z 0.000 0.000 -18.722
Traceless
 xyz
x -2.035 -0.310 0.000
y -0.310 4.131 0.000
z 0.000 0.000 -2.096
Polar
3z2-r2-4.192
x2-y2-4.111
xy-0.310
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.144 0.209 0.000
y 0.209 3.293 0.000
z 0.000 0.000 2.252


<r2> (average value of r2) Å2
<r2> 40.119
(<r2>)1/2 6.334

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-169.011324
Energy at 298.15K-169.015059
HF Energy-169.011324
Nuclear repulsion energy72.324498
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 HF/Def2TZVPP
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 3962 3592 62.59      
2 A 3822 3464 57.26      
3 A 3147 2853 89.67      
4 A 1956 1773 547.56      
5 A 1765 1600 72.18      
6 A 1547 1402 11.27      
7 A 1361 1234 159.13      
8 A 1179 1069 0.00      
9 A 1149 1041 12.31      
10 A 666 604 23.52      
11 A 621 562 15.64      
12 A 191 173 250.47      

Unscaled Zero Point Vibrational Energy (zpe) 10683.2 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 9683.3 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 HF/Def2TZVPP
ABC
2.53561 0.38973 0.33781

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.163 0.384 -0.003
O2 1.168 -0.247 0.006
N3 -1.066 -0.153 -0.029
H4 0.164 1.471 0.006
H5 -1.157 -1.136 0.058
H6 -1.864 0.412 0.107

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18701.34181.08702.01432.0304
O21.18702.23671.98982.49013.1050
N31.34182.23672.03840.99070.9874
H41.08701.98982.03842.92352.2909
H52.01432.49010.99072.92351.7026
H62.03043.10500.98742.29091.7026

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.666 C1 N3 H6 120.553
O2 C1 N3 124.259 O2 C1 H4 122.031
N3 C1 H4 113.710 H5 N3 H6 118.796
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.435      
2 O -0.469      
3 N -0.409      
4 H 0.030      
5 H 0.215      
6 H 0.198      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.967 1.151 0.001 4.131
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.254 1.296 -0.002
y 1.296 -14.997 -0.000
z -0.002 -0.000 -18.723
Traceless
 xyz
x -1.394 1.296 -0.002
y 1.296 3.492 -0.000
z -0.002 -0.000 -2.097
Polar
3z2-r2-4.195
x2-y2-3.257
xy1.296
xz-0.002
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.161 -0.170 0.000
y -0.170 3.277 0.000
z 0.000 0.000 2.252


<r2> (average value of r2) Å2
<r2> 40.120
(<r2>)1/2 6.334