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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3PW91/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no Planar 1A'
1 2 yes Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-169.896756
Energy at 298.15K-169.900454
HF Energy-169.896756
Nuclear repulsion energy71.419037
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 B3PW91/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' 3742 3598 41.34      
2 A' 3600 3462 32.92      
3 A' 2937 2824 104.05      
4 A' 1821 1751 389.50      
5 A' 1612 1550 65.04      
6 A' 1419 1364 5.04      
7 A' 1276 1227 99.40      
8 A' 1055 1014 3.37      
9 A' 565 544 11.02      
10 A" 1045 1005 1.64      
11 A" 649 624 15.00      
12 A" 219 210 200.79      

Unscaled Zero Point Vibrational Energy (zpe) 9969.0 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9586.2 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 B3PW91/cc-pVTZ
ABC
2.47206 0.38076 0.32994

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.194 0.236 0.000
N3 -0.935 -0.563 0.000
H4 -0.454 1.426 0.000
H5 -0.642 -1.525 0.000
H6 -1.915 -0.348 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20791.35411.10662.04512.0621
O21.20792.27392.03292.54383.1635
N31.35412.27392.04641.00591.0032
H41.10662.03292.04642.95722.2988
H52.04512.54381.00592.95721.7337
H62.06213.16351.00322.29881.7337

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.397 C1 N3 H6 121.316
O2 C1 N3 125.035 O2 C1 H4 122.822
N3 C1 H4 112.143 H5 N3 H6 119.287
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.177      
2 O -0.325      
3 N -0.193      
4 H 0.024      
5 H 0.162      
6 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.844 -0.737 0.000 3.914
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.056 -0.041 0.000
y -0.041 -14.709 0.000
z 0.000 0.000 -18.610
Traceless
 xyz
x -1.396 -0.041 0.000
y -0.041 3.623 0.000
z 0.000 0.000 -2.227
Polar
3z2-r2-4.454
x2-y2-3.347
xy-0.041
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.563 0.281 0.000
y 0.281 3.713 0.000
z 0.000 0.000 2.210


<r2> (average value of r2) Å2
<r2> 40.693
(<r2>)1/2 6.379

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-169.896758
Energy at 298.15K-169.900445
HF Energy-169.896758
Nuclear repulsion energy71.419564
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 B3PW91/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 3742 3598 41.41      
2 A 3600 3462 32.91      
3 A 2937 2825 104.00      
4 A 1821 1751 389.46      
5 A 1612 1550 64.98      
6 A 1418 1364 5.04      
7 A 1276 1227 99.29      
8 A 1055 1014 3.33      
9 A 1045 1005 1.65      
10 A 649 624 15.51      
11 A 565 544 11.02      
12 A 212 204 200.10      

Unscaled Zero Point Vibrational Energy (zpe) 9966.0 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9583.3 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 B3PW91/cc-pVTZ
ABC
2.47183 0.38079 0.32996

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.384 0.000
O2 1.192 -0.244 -0.000
N3 -1.080 -0.158 -0.000
H4 0.133 1.491 0.000
H5 -1.181 -1.158 0.001
H6 -1.901 0.419 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20811.35401.10652.04482.0620
O21.20812.27392.03282.54333.1635
N31.35402.27392.04651.00591.0032
H41.10652.03282.04652.95712.2991
H52.04482.54331.00592.95711.7339
H62.06203.16351.00322.29911.7339

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.373 C1 N3 H6 121.318
O2 C1 N3 125.030 O2 C1 H4 122.803
N3 C1 H4 112.167 H5 N3 H6 119.309
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.177      
2 O -0.325      
3 N -0.193      
4 H 0.024      
5 H 0.162      
6 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.831 0.807 0.002 3.915
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.586 1.164 -0.003
y 1.164 -15.179 -0.002
z -0.003 -0.002 -18.610
Traceless
 xyz
x -0.691 1.164 -0.003
y 1.164 2.918 -0.002
z -0.003 -0.002 -2.227
Polar
3z2-r2-4.454
x2-y2-2.406
xy1.164
xz-0.003
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.636 -0.106 0.000
y -0.106 3.639 0.000
z 0.000 0.000 2.210


<r2> (average value of r2) Å2
<r2> 40.691
(<r2>)1/2 6.379