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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HF/6-31G

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/6-31G
 hartrees
Energy at 0K-168.855073
Energy at 298.15K-168.859237
HF Energy-168.855073
Nuclear repulsion energy71.474688
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/6-31G
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' 3987 3600 62.15      
2 A' 3845 3471 57.62      
3 A' 3266 2949 72.33      
4 A' 1889 1706 473.45      
5 A' 1818 1642 50.48      
6 A' 1553 1402 30.17      
7 A' 1400 1264 164.60      
8 A' 1180 1065 7.21      
9 A' 619 559 19.14      
10 A" 1180 1066 5.38      
11 A" 737 666 399.88      
12 A" 580 523 130.95      

Unscaled Zero Point Vibrational Energy (zpe) 11026.7 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 9956.0 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 HF/6-31G
ABC
2.48331 0.38050 0.32995

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.202 0.208 0.000
N3 -0.947 -0.541 0.000
H4 -0.395 1.427 0.000
H5 -0.675 -1.496 0.000
H6 -1.913 -0.323 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22011.34961.08132.03122.0523
O21.22012.27582.00822.53453.1597
N31.34962.27582.04410.99290.9902
H41.08132.00822.04412.93612.3168
H52.03122.53450.99292.93611.7058
H62.05233.15970.99022.31681.7058

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.478 C1 N3 H6 121.846
O2 C1 N3 124.580 O2 C1 H4 121.401
N3 C1 H4 114.019 H5 N3 H6 118.676
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.547      
2 O -0.578      
3 N -0.902      
4 H 0.164      
5 H 0.391      
6 H 0.378      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.512 -0.302 0.000 4.522
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.422 -0.309 0.000
y -0.309 -14.441 0.000
z 0.000 0.000 -18.788
Traceless
 xyz
x -2.808 -0.309 0.000
y -0.309 4.665 0.000
z 0.000 0.000 -1.856
Polar
3z2-r2-3.713
x2-y2-4.982
xy-0.309
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.838 0.160 0.000
y 0.160 2.638 0.000
z 0.000 0.000 1.120


<r2> (average value of r2) Å2
<r2> 40.898
(<r2>)1/2 6.395

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-168.855073
Energy at 298.15K-168.859237
HF Energy-168.855073
Nuclear repulsion energy71.477123
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/6-31G
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 3987 3600 62.13      
2 A 3844 3471 57.62      
3 A 3264 2947 72.22      
4 A 1889 1706 473.59      
5 A 1819 1642 50.19      
6 A 1552 1402 30.18      
7 A 1400 1264 164.69      
8 A 1181 1066 5.38      
9 A 1180 1066 7.11      
10 A 738 666 400.00      
11 A 620 560 19.17      
12 A 579 523 130.79      

Unscaled Zero Point Vibrational Energy (zpe) 11026.2 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 9955.6 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/6-31G
ABC
2.48109 0.38067 0.33003

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.154 0.391 -0.000
O2 1.194 -0.247 0.000
N3 -1.080 -0.157 -0.000
H4 0.156 1.472 -0.000
H5 -1.176 -1.145 -0.000
H6 -1.898 0.400 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22021.34951.08152.03142.0522
O21.22022.27532.00842.53403.1593
N31.34952.27532.04460.99300.9901
H41.08152.00842.04462.93672.3175
H52.03142.53400.99302.93671.7056
H62.05223.15930.99012.31751.7056

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.491 C1 N3 H6 121.853
O2 C1 N3 124.535 O2 C1 H4 121.408
N3 C1 H4 114.057 H5 N3 H6 118.655
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.547      
2 O -0.578      
3 N -0.902      
4 H 0.164      
5 H 0.391      
6 H 0.377      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.309 1.374 0.001 4.522
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.963 1.476 -0.002
y 1.476 -14.898 0.001
z -0.002 0.001 -18.788
Traceless
 xyz
x -2.120 1.476 -0.002
y 1.476 3.978 0.001
z -0.002 0.001 -1.858
Polar
3z2-r2-3.716
x2-y2-4.065
xy1.476
xz-0.002
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.785 -0.293 0.000
y -0.293 2.691 0.000
z 0.000 0.000 1.120


<r2> (average value of r2) Å2
<r2> 40.892
(<r2>)1/2 6.395