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All results from a given calculation for CHONH2 (formamide)

using model chemistry: SVWN/TZVP

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 SVWN/TZVP
 hartrees
Energy at 0K-169.088358
Energy at 298.15K-169.092201
HF Energy-169.088358
Nuclear repulsion energy71.346880
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 SVWN/TZVP
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' 3625 3584 47.20      
2 A' 3484 3444 32.13      
3 A' 2842 2810 105.85      
4 A' 1802 1782 380.40      
5 A' 1546 1528 89.46      
6 A' 1365 1350 2.96      
7 A' 1260 1246 70.47      
8 A' 1027 1015 0.65      
9 A' 552 545 10.54      
10 A" 995 983 2.88      
11 A" 648 641 23.77      
12 A" 361 357 229.71      

Unscaled Zero Point Vibrational Energy (zpe) 9753.6 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 9641.4 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 SVWN/TZVP
ABC
2.44204 0.38247 0.33068

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
O2 1.195 0.224 0.000
N3 -0.936 -0.553 0.000
H4 -0.451 1.440 0.000
H5 -0.636 -1.526 0.000
H6 -1.927 -0.334 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21061.34721.11892.04392.0678
O21.21062.26822.04652.53323.1716
N31.34722.26822.05161.01821.0151
H41.11892.04652.05162.97232.3082
H52.04392.53321.01822.97231.7570
H62.06783.17161.01512.30821.7570

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.901 C1 N3 H6 121.527
O2 C1 N3 124.854 O2 C1 H4 122.883
N3 C1 H4 112.263 H5 N3 H6 119.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.138      
2 O -0.320      
3 N -0.404      
4 H 0.060      
5 H 0.264      
6 H 0.261      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.951 -0.795 0.000 4.030
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.447 0.030 0.000
y 0.030 -15.053 0.000
z 0.000 0.000 -19.165
Traceless
 xyz
x -1.338 0.030 0.000
y 0.030 3.753 0.000
z 0.000 0.000 -2.415
Polar
3z2-r2-4.830
x2-y2-3.394
xy0.030
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.932 0.289 0.000
y 0.289 3.890 0.000
z 0.000 0.000 2.225


<r2> (average value of r2) Å2
<r2> 40.940
(<r2>)1/2 6.398

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at SVWN/TZVP
 hartrees
Energy at 0K-169.088359
Energy at 298.15K-169.092201
HF Energy-169.088359
Nuclear repulsion energy71.347553
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 SVWN/TZVP
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 3626 3584 47.24      
2 A 3484 3444 32.15      
3 A 2845 2812 105.68      
4 A 1802 1781 380.23      
5 A 1546 1528 89.40      
6 A 1365 1350 2.97      
7 A 1260 1246 70.35      
8 A 1027 1015 0.65      
9 A 995 984 2.91      
10 A 649 641 24.34      
11 A 552 545 10.56      
12 A 359 355 228.75      

Unscaled Zero Point Vibrational Energy (zpe) 9754.6 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 9642.4 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 SVWN/TZVP
ABC
2.44174 0.38250 0.33070

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.157 0.386 -0.000
O2 1.191 -0.243 -0.000
N3 -1.075 -0.159 0.000
H4 0.127 1.504 0.000
H5 -1.164 -1.173 0.000
H6 -1.911 0.417 -0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21071.34711.11872.04352.0678
O21.21072.26812.04622.53263.1716
N31.34712.26812.05171.01811.0150
H41.11872.04622.05172.97222.3088
H52.04352.53261.01812.97221.7571
H62.06783.17161.01502.30881.7571

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.874 C1 N3 H6 121.544
O2 C1 N3 124.843 O2 C1 H4 122.861
N3 C1 H4 112.296 H5 N3 H6 119.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.138      
2 O -0.320      
3 N -0.403      
4 H 0.060      
5 H 0.264      
6 H 0.261      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.959 0.755 -0.001 4.031
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.943 1.208 0.002
y 1.208 -15.557 -0.001
z 0.002 -0.001 -19.165
Traceless
 xyz
x -0.582 1.208 0.002
y 1.208 2.997 -0.001
z 0.002 -0.001 -2.415
Polar
3z2-r2-4.831
x2-y2-2.386
xy1.208
xz0.002
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.985 -0.157 0.000
y -0.157 3.836 0.000
z 0.000 0.000 2.224


<r2> (average value of r2) Å2
<r2> 40.937
(<r2>)1/2 6.398