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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*
 hartrees
Energy at 0K-169.824136
Energy at 298.15K-169.827719
HF Energy-169.824136
Nuclear repulsion energy71.116890
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 B3PW91/6-31G*
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' 3745 3582 39.54      
2 A' 3610 3453 33.17      
3 A' 2971 2843 116.24      
4 A' 1856 1775 364.07      
5 A' 1642 1571 70.04      
6 A' 1437 1374 4.59      
7 A' 1291 1235 94.45      
8 A' 1065 1019 2.60      
9 A' 564 540 11.47      
10 A" 1046 1001 0.16      
11 A" 655 627 21.05      
12 A" 151 144 275.80      

Unscaled Zero Point Vibrational Energy (zpe) 10016.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9582.3 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 B3PW91/6-31G*
ABC
2.45526 0.37744 0.32715

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 1.200 0.235 0.000
N3 -0.939 -0.563 0.000
H4 -0.457 1.429 0.000
H5 -0.643 -1.529 0.000
H6 -1.926 -0.355 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21421.35881.10912.05102.0752
O21.21422.28372.04282.55153.1810
N31.35882.28372.04981.01011.0078
H41.10912.04282.04982.96382.3107
H52.05102.55151.01012.96381.7383
H62.07523.18101.00782.31071.7383

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.221 C1 N3 H6 121.823
O2 C1 N3 125.033 O2 C1 H4 123.049
N3 C1 H4 111.918 H5 N3 H6 118.957
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.353      
2 O -0.455      
3 N -0.740      
4 H 0.123      
5 H 0.363      
6 H 0.356      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.797 -0.781 0.000 3.877
CHELPG        
AIM        
ESP -3.796 -0.764 0.000 3.872


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.561 -0.030 0.000
y -0.030 -14.460 0.000
z 0.000 0.000 -18.409
Traceless
 xyz
x -1.127 -0.030 0.000
y -0.030 3.525 0.000
z 0.000 0.000 -2.398
Polar
3z2-r2-4.797
x2-y2-3.101
xy-0.030
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.116 0.276 0.000
y 0.276 3.240 0.000
z 0.000 0.000 1.445


<r2> (average value of r2) Å2
<r2> 40.751
(<r2>)1/2 6.384

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-169.824134
Energy at 298.15K-169.827711
HF Energy-169.824134
Nuclear repulsion energy71.118268
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 B3PW91/6-31G*
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 3745 3582 39.52      
2 A 3610 3453 33.22      
3 A 2972 2844 116.06      
4 A 1855 1775 364.24      
5 A 1642 1571 69.78      
6 A 1436 1374 4.56      
7 A 1292 1236 94.34      
8 A 1065 1019 2.55      
9 A 1046 1001 0.17      
10 A 655 627 21.67      
11 A 564 540 11.48      
12 A 148 141 275.10      

Unscaled Zero Point Vibrational Energy (zpe) 10014.7 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9581.0 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 B3PW91/6-31G*
ABC
2.45497 0.37749 0.32718

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.387 0.000
O2 1.198 -0.245 0.000
N3 -1.084 -0.158 -0.000
H4 0.129 1.495 0.000
H5 -1.182 -1.163 0.001
H6 -1.914 0.413 0.002

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21441.35861.10902.05072.0754
O21.21442.28352.04262.55093.1812
N31.35862.28352.05001.01011.0078
H41.10902.04262.05002.96382.3118
H52.05072.55091.01012.96381.7380
H62.07543.18121.00782.31181.7380

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.205 C1 N3 H6 121.868
O2 C1 N3 125.022 O2 C1 H4 123.020
N3 C1 H4 111.958 H5 N3 H6 118.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.353      
2 O -0.455      
3 N -0.740      
4 H 0.123      
5 H 0.363      
6 H 0.356      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.807 0.741 0.006 3.879
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.121 1.082 -0.011
y 1.082 -14.898 -0.002
z -0.011 -0.002 -18.409
Traceless
 xyz
x -0.468 1.082 -0.011
y 1.082 2.867 -0.002
z -0.011 -0.002 -2.399
Polar
3z2-r2-4.798
x2-y2-2.223
xy1.082
xz-0.011
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.183 -0.117 -0.000
y -0.117 3.174 0.000
z -0.000 0.000 1.445


<r2> (average value of r2) Å2
<r2> 40.748
(<r2>)1/2 6.383