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All results from a given calculation for CHONH2 (formamide)

using model chemistry: LSDA/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-169.096095
Energy at 298.15K-169.099896
HF Energy-169.096095
Nuclear repulsion energy71.410243
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/aug-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' 3623 3589 46.46      
2 A' 3479 3447 30.92      
3 A' 2843 2816 93.80      
4 A' 1790 1773 389.82      
5 A' 1536 1521 82.28      
6 A' 1352 1339 2.23      
7 A' 1258 1247 68.01      
8 A' 1022 1012 0.39      
9 A' 546 541 10.82      
10 A" 992 983 3.80      
11 A" 645 639 15.77      
12 A" 327 324 189.50      

Unscaled Zero Point Vibrational Energy (zpe) 9706.4 cm-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 9615.1 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/aug-cc-pVTZ
ABC
2.43699 0.38370 0.33151

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/aug-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 0.220 0.000
N3 -0.935 -0.551 0.000
H4 -0.447 1.442 0.000
H5 -0.637 -1.523 0.000
H6 -1.924 -0.327 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21041.34561.11792.04212.0634
O21.21042.26472.04572.52853.1665
N31.34562.26472.05121.01731.0141
H41.11792.04572.05122.97102.3050
H52.04212.52851.01732.97101.7571
H62.06343.16651.01412.30501.7571

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.929 C1 N3 H6 121.314
O2 C1 N3 124.673 O2 C1 H4 122.911
N3 C1 H4 112.416 H5 N3 H6 119.757
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.055      
2 O -0.511      
3 N -0.100      
4 H 0.384      
5 H 0.103      
6 H 0.069      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.867 -0.752 0.000 3.939
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.647 0.095 0.000
y 0.095 -15.144 0.000
z 0.000 0.000 -19.193
Traceless
 xyz
x -1.478 0.095 0.000
y 0.095 3.776 0.000
z 0.000 0.000 -2.298
Polar
3z2-r2-4.595
x2-y2-3.503
xy0.095
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.574 0.284 0.000
y 0.284 4.574 0.000
z 0.000 0.000 3.090


<r2> (average value of r2) Å2
<r2> 40.932
(<r2>)1/2 6.398

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at LSDA/aug-cc-pVTZ
 hartrees
Energy at 0K-169.096096
Energy at 298.15K-169.099888
HF Energy-169.096096
Nuclear repulsion energy71.410651
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/aug-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 3624 3590 46.50      
2 A 3480 3447 30.92      
3 A 2845 2818 93.60      
4 A 1789 1773 389.72      
5 A 1536 1521 82.16      
6 A 1352 1339 2.23      
7 A 1259 1247 67.88      
8 A 1022 1012 0.37      
9 A 992 983 3.80      
10 A 644 638 16.66      
11 A 546 541 10.83      
12 A 320 317 188.27      

Unscaled Zero Point Vibrational Energy (zpe) 9703.4 cm-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 9612.2 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/aug-cc-pVTZ
ABC
2.43691 0.38372 0.33152

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.156 0.387 -0.000
O2 1.190 -0.244 0.000
N3 -1.073 -0.160 -0.000
H4 0.127 1.504 0.000
H5 -1.161 -1.173 0.000
H6 -1.907 0.418 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21061.34551.11762.04172.0634
O21.21062.26472.04542.52793.1666
N31.34552.26472.05131.01731.0140
H41.11762.04542.05132.97082.3057
H52.04172.52791.01732.97081.7571
H62.06343.16661.01402.30571.7571

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.901 C1 N3 H6 121.336
O2 C1 N3 124.666 O2 C1 H4 122.882
N3 C1 H4 112.452 H5 N3 H6 119.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.055      
2 O -0.511      
3 N -0.099      
4 H 0.384      
5 H 0.103      
6 H 0.069      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.868 0.753 0.001 3.940
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.088 1.286 -0.002
y 1.286 -15.703 -0.001
z -0.002 -0.001 -19.193
Traceless
 xyz
x -0.640 1.286 -0.002
y 1.286 2.938 -0.001
z -0.002 -0.001 -2.298
Polar
3z2-r2-4.596
x2-y2-2.385
xy1.286
xz-0.002
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.630 -0.144 0.000
y -0.144 4.513 0.000
z 0.000 0.000 3.089


<r2> (average value of r2) Å2
<r2> 40.930
(<r2>)1/2 6.398