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All results from a given calculation for CHONH2 (formamide)

using model chemistry: PBE1PBE/6-311G**

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 PBE1PBE/6-311G**
 hartrees
Energy at 0K-169.752067
Energy at 298.15K-169.755790
HF Energy-169.752067
Nuclear repulsion energy71.431823
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 PBE1PBE/6-311G**
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' 3768 3615 44.12      
2 A' 3625 3478 35.19      
3 A' 2952 2832 114.77      
4 A' 1855 1780 402.34      
5 A' 1624 1558 75.11      
6 A' 1426 1368 5.14      
7 A' 1287 1235 98.71      
8 A' 1065 1022 2.54      
9 A' 569 545 12.10      
10 A" 1056 1013 0.71      
11 A" 657 630 20.63      
12 A" 232 222 233.02      

Unscaled Zero Point Vibrational Energy (zpe) 10057.1 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9648.8 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 PBE1PBE/6-311G**
ABC
2.47359 0.38088 0.33006

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.193 0.239 0.000
N3 -0.933 -0.565 0.000
H4 -0.460 1.425 0.000
H5 -0.632 -1.526 0.000
H6 -1.916 -0.358 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20591.35501.10852.04332.0666
O21.20592.27352.03412.53933.1656
N31.35502.27352.04651.00701.0042
H41.10852.03412.04652.95672.3022
H52.04332.53931.00702.95671.7360
H62.06663.16561.00422.30221.7360

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.046 C1 N3 H6 121.604
O2 C1 N3 125.084 O2 C1 H4 122.961
N3 C1 H4 111.955 H5 N3 H6 119.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.267      
2 O -0.358      
3 N -0.443      
4 H 0.064      
5 H 0.237      
6 H 0.233      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.812 -0.742 0.000 3.884
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.893 -0.106 0.000
y -0.106 -14.660 0.000
z 0.000 0.000 -18.549
Traceless
 xyz
x -1.289 -0.106 0.000
y -0.106 3.562 0.000
z 0.000 0.000 -2.273
Polar
3z2-r2-4.546
x2-y2-3.234
xy-0.106
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.237 0.257 0.000
y 0.257 3.405 0.000
z 0.000 0.000 1.790


<r2> (average value of r2) Å2
<r2> 40.630
(<r2>)1/2 6.374

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at PBE1PBE/6-311G**
 hartrees
Energy at 0K-169.752065
Energy at 298.15K-169.755787
HF Energy-169.752065
Nuclear repulsion energy71.431438
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 PBE1PBE/6-311G**
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 3768 3615 44.11      
2 A 3625 3478 35.22      
3 A 2953 2833 114.66      
4 A 1855 1779 402.35      
5 A 1624 1558 74.96      
6 A 1425 1367 5.11      
7 A 1287 1235 98.72      
8 A 1065 1021 2.52      
9 A 1056 1014 0.72      
10 A 657 631 21.07      
11 A 569 545 12.10      
12 A 230 221 232.47      

Unscaled Zero Point Vibrational Energy (zpe) 10056.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9648.2 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 PBE1PBE/6-311G**
ABC
2.47320 0.38090 0.33007

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.384 0.000
O2 1.192 -0.244 -0.000
N3 -1.080 -0.157 -0.000
H4 0.132 1.492 -0.000
H5 -1.177 -1.159 0.000
H6 -1.904 0.417 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20601.35501.10852.04322.0667
O21.20602.27342.03402.53903.1657
N31.35502.27342.04671.00701.0042
H41.10852.03402.04672.95692.3030
H52.04322.53901.00702.95691.7359
H62.06673.16571.00422.30301.7359

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.040 C1 N3 H6 121.626
O2 C1 N3 125.074 O2 C1 H4 122.943
N3 C1 H4 111.983 H5 N3 H6 119.334
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.267      
2 O -0.359      
3 N -0.443      
4 H 0.064      
5 H 0.237      
6 H 0.233      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.801 0.802 0.001 3.884
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.478 1.088 -0.002
y 1.088 -15.074 -0.000
z -0.002 -0.000 -18.549
Traceless
 xyz
x -0.666 1.088 -0.002
y 1.088 2.939 -0.000
z -0.002 -0.000 -2.273
Polar
3z2-r2-4.547
x2-y2-2.403
xy1.088
xz-0.002
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.295 -0.120 0.000
y -0.120 3.347 -0.000
z 0.000 -0.000 1.790


<r2> (average value of r2) Å2
<r2> 40.630
(<r2>)1/2 6.374