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All results from a given calculation for CHONH2 (formamide)

using model chemistry: LSDA/6-31+G**

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 LSDA/6-31+G**
 hartrees
Energy at 0K-169.033033
Energy at 298.15K-169.036833
HF Energy-169.033033
Nuclear repulsion energy71.037761
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 LSDA/6-31+G**
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' 3646 3591 51.34      
2 A' 3497 3444 34.28      
3 A' 2878 2835 100.72      
4 A' 1801 1774 415.70      
5 A' 1546 1523 89.75      
6 A' 1356 1336 2.86      
7 A' 1263 1244 68.95      
8 A' 1022 1006 0.84      
9 A' 545 537 10.16      
10 A" 989 974 4.69      
11 A" 643 633 18.76      
12 A" 338 333 238.02      

Unscaled Zero Point Vibrational Energy (zpe) 9761.1 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 9614.7 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 LSDA/6-31+G**
ABC
2.41209 0.37970 0.32806

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.202 0.215 0.000
N3 -0.943 -0.549 0.000
H4 -0.440 1.449 0.000
H5 -0.645 -1.525 0.000
H6 -1.935 -0.325 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21961.35141.11952.04892.0737
O21.21962.27682.05412.53793.1838
N31.35142.27682.06031.02061.0177
H41.11952.05412.06032.98132.3206
H52.04892.53791.02062.98131.7620
H62.07373.18381.01772.32061.7620

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.830 C1 N3 H6 121.528
O2 C1 N3 124.567 O2 C1 H4 122.786
N3 C1 H4 112.647 H5 N3 H6 119.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.148      
2 O -0.453      
3 N -0.484      
4 H 0.134      
5 H 0.335      
6 H 0.319      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.047 -0.733 0.000 4.113
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.636 0.040 0.000
y 0.040 -15.059 0.000
z 0.000 0.000 -19.435
Traceless
 xyz
x -1.389 0.040 0.000
y 0.040 3.977 0.000
z 0.000 0.000 -2.588
Polar
3z2-r2-5.176
x2-y2-3.577
xy0.040
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.219 0.307 0.000
y 0.307 4.016 0.000
z 0.000 0.000 2.548


<r2> (average value of r2) Å2
<r2> 41.266
(<r2>)1/2 6.424

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-169.033032
Energy at 298.15K-169.036827
HF Energy-169.033032
Nuclear repulsion energy71.038835
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 LSDA/6-31+G**
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 3646 3592 51.41      
2 A 3497 3444 34.33      
3 A 2880 2837 100.51      
4 A 1801 1774 415.31      
5 A 1546 1523 89.88      
6 A 1356 1336 2.82      
7 A 1263 1244 68.96      
8 A 1021 1006 0.85      
9 A 989 974 4.71      
10 A 643 633 19.77      
11 A 545 537 10.18      
12 A 333 328 236.53      

Unscaled Zero Point Vibrational Energy (zpe) 9759.6 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 9613.2 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 LSDA/6-31+G**
ABC
2.41170 0.37973 0.32808

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.155 0.390 0.000
O2 1.196 -0.245 -0.000
N3 -1.079 -0.161 -0.000
H4 0.129 1.509 0.000
H5 -1.163 -1.178 0.000
H6 -1.918 0.414 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21971.35141.11932.04842.0738
O21.21972.27672.05372.53703.1839
N31.35142.27672.06061.02051.0176
H41.11932.05372.06062.98122.3215
H52.04842.53701.02052.98121.7621
H62.07383.18391.01762.32151.7621

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.787 C1 N3 H6 121.547
O2 C1 N3 124.553 O2 C1 H4 122.757
N3 C1 H4 112.689 H5 N3 H6 119.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.148      
2 O -0.453      
3 N -0.484      
4 H 0.134      
5 H 0.335      
6 H 0.320      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.031 0.818 0.001 4.113
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.119 1.259 -0.002
y 1.259 -15.576 -0.001
z -0.002 -0.001 -19.435
Traceless
 xyz
x -0.614 1.259 -0.002
y 1.259 3.201 -0.001
z -0.002 -0.001 -2.588
Polar
3z2-r2-5.176
x2-y2-2.543
xy1.259
xz-0.002
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.265 -0.190 0.000
y -0.190 3.969 0.000
z 0.000 0.000 2.547


<r2> (average value of r2) Å2
<r2> 41.263
(<r2>)1/2 6.424