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All results from a given calculation for CHONH2 (formamide)

using model chemistry: wB97X-D/aug-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 wB97X-D/aug-cc-pVTZ
 hartrees
Energy at 0K-169.909243
Energy at 298.15K-169.913000
HF Energy-169.909243
Nuclear repulsion energy71.501358
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 wB97X-D/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' 3764 3601 46.60      
2 A' 3624 3466 39.50      
3 A' 2973 2844 87.78      
4 A' 1827 1748 458.04      
5 A' 1626 1556 67.74      
6 A' 1433 1371 5.68      
7 A' 1283 1227 115.61      
8 A' 1067 1021 4.38      
9 A' 575 550 11.42      
10 A" 1037 992 2.35      
11 A" 642 614 15.77      
12 A" 259 247 208.93      

Unscaled Zero Point Vibrational Energy (zpe) 10054.9 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9618.5 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 wB97X-D/aug-cc-pVTZ
ABC
2.46814 0.38207 0.33086

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.191 0.238 0.000
N3 -0.933 -0.565 0.000
H4 -0.451 1.426 0.000
H5 -0.637 -1.526 0.000
H6 -1.913 -0.355 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20481.35541.10392.04572.0631
O21.20482.27062.02682.54013.1599
N31.35542.27062.04871.00501.0020
H41.10392.02682.04872.95762.3045
H52.04572.54011.00502.95761.7309
H62.06313.15991.00202.30451.7309

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.407 C1 N3 H6 121.407
O2 C1 N3 124.867 O2 C1 H4 122.712
N3 C1 H4 112.420 H5 N3 H6 119.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.117      
2 O -0.603      
3 N -0.143      
4 H 0.449      
5 H 0.106      
6 H 0.074      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.922 -0.651 0.000 3.976
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.526 -0.083 0.000
y -0.083 -14.780 0.000
z 0.000 0.000 -18.892
Traceless
 xyz
x -1.690 -0.083 0.000
y -0.083 3.929 0.000
z 0.000 0.000 -2.239
Polar
3z2-r2-4.478
x2-y2-3.746
xy-0.083
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.113 0.310 0.000
y 0.310 4.155 -0.000
z 0.000 -0.000 2.977


<r2> (average value of r2) Å2
<r2> 40.782
(<r2>)1/2 6.386

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at wB97X-D/aug-cc-pVTZ
 hartrees
Energy at 0K-169.909202
Energy at 298.15K-169.912958
HF Energy-169.909202
Nuclear repulsion energy71.502181
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 wB97X-D/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 3764 3600 46.54      
2 A 3622 3465 39.55      
3 A 2975 2846 88.38      
4 A 1825 1746 459.25      
5 A 1627 1556 67.14      
6 A 1416 1354 3.89      
7 A 1283 1227 116.36      
8 A 1066 1020 4.51      
9 A 1042 997 2.39      
10 A 639 611 12.94      
11 A 575 550 11.37      
12 A 259 248 211.63      

Unscaled Zero Point Vibrational Energy (zpe) 10046.0 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9610.0 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 wB97X-D/aug-cc-pVTZ
ABC
2.46698 0.38215 0.33089

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.390 -0.001
O2 1.187 -0.248 0.005
N3 -1.077 -0.158 -0.027
H4 0.145 1.491 0.003
H5 -1.166 -1.156 0.055
H6 -1.892 0.412 0.097

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20771.35381.10132.03742.0554
O21.20772.26602.02622.52253.1502
N31.35382.26602.05281.00521.0022
H41.10132.02622.05282.95412.3077
H52.03742.52251.00522.95411.7283
H62.05543.15021.00222.30771.7283

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.721 C1 N3 H6 120.757
O2 C1 N3 124.311 O2 C1 H4 122.620
N3 C1 H4 113.065 H5 N3 H6 118.852
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.116      
2 O -0.604      
3 N -0.143      
4 H 0.451      
5 H 0.106      
6 H 0.074      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.869 0.918 -0.000 3.976
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.026 1.281 0.001
y 1.281 -15.279 -0.001
z 0.001 -0.001 -18.892
Traceless
 xyz
x -0.940 1.281 0.001
y 1.281 3.181 -0.001
z 0.001 -0.001 -2.240
Polar
3z2-r2-4.481
x2-y2-2.747
xy1.281
xz0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.187 -0.124 0.000
y -0.124 4.078 0.000
z 0.000 0.000 2.977


<r2> (average value of r2) Å2
<r2> 40.779
(<r2>)1/2 6.386