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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HF/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 HF/aug-cc-pVTZ
 hartrees
Energy at 0K-169.006720
Energy at 298.15K-169.010475
HF Energy-169.006720
Nuclear repulsion energy72.286160
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/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' 3957 3603 62.74      
2 A' 3816 3474 57.09      
3 A' 3151 2869 80.14      
4 A' 1948 1774 562.58      
5 A' 1766 1607 69.25      
6 A' 1543 1405 11.20      
7 A' 1360 1238 162.95      
8 A' 1147 1045 12.15      
9 A' 619 564 15.77      
10 A" 1177 1072 0.04      
11 A" 663 604 22.34      
12 A" 203 185 244.59      

Unscaled Zero Point Vibrational Energy (zpe) 10675.4 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 9718.9 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 HF/aug-cc-pVTZ
ABC
2.53237 0.38937 0.33748

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
O2 1.176 0.244 0.000
N3 -0.921 -0.567 0.000
H4 -0.442 1.411 0.000
H5 -0.626 -1.514 0.000
H6 -1.889 -0.362 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18811.34591.09082.02702.0417
O21.18812.24841.99502.51723.1236
N31.34592.24842.03580.99160.9887
H41.09081.99502.03582.93102.2887
H52.02702.51720.99162.93101.7089
H62.04173.12360.98872.28871.7089

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.490 C1 N3 H6 121.220
O2 C1 N3 124.956 O2 C1 H4 122.129
N3 C1 H4 112.914 H5 N3 H6 119.290
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.043      
2 O -0.600      
3 N -0.270      
4 H 0.596      
5 H 0.185      
6 H 0.133      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.091 -0.508 0.000 4.122
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.880 -0.325 0.000
y -0.325 -14.618 0.000
z 0.000 0.000 -18.857
Traceless
 xyz
x -2.142 -0.325 0.000
y -0.325 4.250 0.000
z 0.000 0.000 -2.108
Polar
3z2-r2-4.216
x2-y2-4.261
xy-0.325
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.475 0.247 0.000
y 0.247 3.639 0.000
z 0.000 0.000 2.712


<r2> (average value of r2) Å2
<r2> 40.226
(<r2>)1/2 6.342

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HF/aug-cc-pVTZ
 hartrees
Energy at 0K-169.006720
Energy at 298.15K-169.010478
HF Energy-169.006720
Nuclear repulsion energy72.287864
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/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 3957 3602 62.62      
2 A 3816 3474 57.06      
3 A 3149 2867 80.20      
4 A 1949 1774 562.05      
5 A 1766 1608 69.57      
6 A 1543 1405 11.14      
7 A 1359 1238 163.02      
8 A 1177 1072 0.04      
9 A 1147 1045 12.35      
10 A 664 604 22.35      
11 A 619 564 15.78      
12 A 204 186 244.57      

Unscaled Zero Point Vibrational Energy (zpe) 10675.2 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 9718.7 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 HF/aug-cc-pVTZ
ABC
2.53058 0.38948 0.33753

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.165 0.380 -0.000
O2 -1.175 -0.245 0.000
N3 1.071 -0.153 -0.000
H4 -0.157 1.471 0.000
H5 1.178 -1.139 0.000
H6 1.876 0.421 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18791.34611.09102.02762.0416
O21.18792.24811.99542.51733.1232
N31.34612.24812.03600.99170.9888
H41.09101.99542.03602.93152.2883
H52.02762.51730.99172.93151.7090
H62.04163.12320.98882.28831.7090

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.523 C1 N3 H6 121.189
O2 C1 N3 124.923 O2 C1 H4 122.172
N3 C1 H4 112.905 H5 N3 H6 119.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.043      
2 O -0.600      
3 N -0.271      
4 H 0.595      
5 H 0.185      
6 H 0.133      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.951 1.165 0.001 4.119
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.442 -1.336 0.002
y -1.336 -15.055 -0.000
z 0.002 -0.000 -18.858
Traceless
 xyz
x -1.485 -1.336 0.002
y -1.336 3.594 -0.000
z 0.002 -0.000 -2.109
Polar
3z2-r2-4.218
x2-y2-3.387
xy-1.336
xz0.002
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.522 0.137 0.000
y 0.137 3.592 0.000
z 0.000 0.000 2.712


<r2> (average value of r2) Å2
<r2> 40.223
(<r2>)1/2 6.342