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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B2PLYP/cc-pVTZ

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 B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-169.836966
Energy at 298.15K-169.840577
HF Energy-169.638964
Nuclear repulsion energy71.289809
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/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' 3752 3599 43.75      
2 A' 3608 3462 38.23      
3 A' 2976 2855 99.95      
4 A' 1797 1724 367.55      
5 A' 1624 1558 55.73      
6 A' 1428 1370 6.27      
7 A' 1276 1225 102.95      
8 A' 1057 1014 4.69      
9 A' 567 544 10.85      
10 A" 1052 1009 1.95      
11 A" 647 621 14.27      
12 A" 160 154 205.29      

Unscaled Zero Point Vibrational Energy (zpe) 9971.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9566.9 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/cc-pVTZ
ABC
2.46644 0.37902 0.32853

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.197 0.240 0.000
N3 -0.937 -0.566 0.000
H4 -0.457 1.421 0.000
H5 -0.641 -1.527 0.000
H6 -1.917 -0.356 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20961.35851.10302.04722.0668
O21.20962.28082.03172.54953.1698
N31.35852.28082.04491.00491.0022
H41.10302.03172.04492.95402.3001
H52.04722.54951.00492.95401.7315
H62.06683.16981.00222.30011.7315

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.286 C1 N3 H6 121.481
O2 C1 N3 125.186 O2 C1 H4 122.874
N3 C1 H4 111.940 H5 N3 H6 119.233
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.149      
2 O -0.316      
3 N -0.227      
4 H 0.044      
5 H 0.178      
6 H 0.172      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.811 -0.685 0.000 3.872
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.253 -0.060 0.000
y -0.060 -14.909 0.000
z 0.000 0.000 -18.794
Traceless
 xyz
x -1.401 -0.060 0.000
y -0.060 3.614 0.000
z 0.000 0.000 -2.213
Polar
3z2-r2-4.427
x2-y2-3.343
xy-0.060
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.605 0.289 0.000
y 0.289 3.698 0.000
z 0.000 0.000 2.200


<r2> (average value of r2) Å2
<r2> 40.922
(<r2>)1/2 6.397

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-169.836967
Energy at 298.15K-169.840568
HF Energy-169.638970
Nuclear repulsion energy71.294357
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/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 3752 3600 43.77      
2 A 3608 3462 38.24      
3 A 2976 2855 99.96      
4 A 1797 1724 367.63      
5 A 1624 1558 55.73      
6 A 1428 1370 6.24      
7 A 1277 1225 102.86      
8 A 1057 1014 4.63      
9 A 1053 1010 1.95      
10 A 647 621 14.62      
11 A 567 544 10.87      
12 A 154 148 204.85      

Unscaled Zero Point Vibrational Energy (zpe) 9969.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9564.7 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/cc-pVTZ
ABC
2.46630 0.37910 0.32859

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.386 -0.000
O2 1.195 -0.245 0.000
N3 -1.082 -0.158 -0.000
H4 0.132 1.488 0.000
H5 -1.181 -1.158 0.000
H6 -1.902 0.418 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21221.35711.10172.04582.0629
O21.21222.27952.03282.54583.1677
N31.35712.27952.04581.00471.0020
H41.10172.03282.04582.95402.2986
H52.04582.54581.00472.95401.7334
H62.06293.16771.00202.29861.7334

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.291 C1 N3 H6 121.222
O2 C1 N3 124.949 O2 C1 H4 122.855
N3 C1 H4 112.197 H5 N3 H6 119.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.148      
2 O -0.316      
3 N -0.227      
4 H 0.044      
5 H 0.178      
6 H 0.172      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.782 0.830 0.001 3.872
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.802 1.143 -0.002
y 1.143 -15.360 -0.000
z -0.002 -0.000 -18.794
Traceless
 xyz
x -0.724 1.143 -0.002
y 1.143 2.938 -0.000
z -0.002 -0.000 -2.213
Polar
3z2-r2-4.427
x2-y2-2.442
xy1.143
xz-0.002
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.676 -0.117 0.000
y -0.117 3.627 0.000
z 0.000 0.000 2.200


<r2> (average value of r2) Å2
<r2> 40.917
(<r2>)1/2 6.397