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All results from a given calculation for CHONH2 (formamide)

using model chemistry: PBEPBE/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 PBEPBE/aug-cc-pVTZ
 hartrees
Energy at 0K-169.775644
Energy at 298.15K-169.779324
HF Energy-169.775644
Nuclear repulsion energy70.816097
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 PBEPBE/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' 3626 3602 32.40      
2 A' 3487 3464 21.41      
3 A' 2848 2829 104.45      
4 A' 1739 1728 386.06      
5 A' 1560 1549 53.86      
6 A' 1363 1354 4.66      
7 A' 1232 1224 89.11      
8 A' 1016 1009 2.65      
9 A' 545 542 9.40      
10 A" 991 985 4.78      
11 A" 633 629 10.67      
12 A" 238 236 186.26      

Unscaled Zero Point Vibrational Energy (zpe) 9638.4 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 9575.7 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 PBEPBE/aug-cc-pVTZ
ABC
2.42507 0.37483 0.32465

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 1.206 0.232 0.000
N3 -0.944 -0.563 0.000
H4 -0.455 1.439 0.000
H5 -0.653 -1.535 0.000
H6 -1.932 -0.342 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22071.36311.11512.06182.0768
O21.22072.29182.05362.56453.1897
N31.36312.29182.06011.01471.0123
H41.11512.05362.06012.98012.3130
H52.06182.56451.01472.98011.7487
H62.07683.18971.01232.31301.7487

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.530 C1 N3 H6 121.223
O2 C1 N3 124.910 O2 C1 H4 123.016
N3 C1 H4 112.074 H5 N3 H6 119.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.001      
2 O -0.476      
3 N -0.073      
4 H 0.384      
5 H 0.093      
6 H 0.070      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.787 -0.737 0.000 3.858
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.735 0.054 0.000
y 0.054 -15.241 0.000
z 0.000 0.000 -19.180
Traceless
 xyz
x -1.525 0.054 0.000
y 0.054 3.716 0.000
z 0.000 0.000 -2.191
Polar
3z2-r2-4.383
x2-y2-3.494
xy0.054
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.671 0.341 -0.000
y 0.341 4.614 0.000
z -0.000 0.000 3.130


<r2> (average value of r2) Å2
<r2> 41.553
(<r2>)1/2 6.446

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at PBEPBE/aug-cc-pVTZ
 hartrees
Energy at 0K-169.775645
Energy at 298.15K-169.779311
HF Energy-169.775645
Nuclear repulsion energy70.818833
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 PBEPBE/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 3627 3603 32.51      
2 A 3488 3465 21.48      
3 A 2850 2832 104.11      
4 A 1738 1726 386.05      
5 A 1559 1549 53.52      
6 A 1363 1354 4.65      
7 A 1233 1225 88.82      
8 A 1015 1009 2.51      
9 A 992 985 4.79      
10 A 633 629 11.53      
11 A 545 542 9.43      
12 A 229 227 185.05      

Unscaled Zero Point Vibrational Energy (zpe) 9634.7 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 9572.1 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 PBEPBE/aug-cc-pVTZ
ABC
2.42501 0.37490 0.32470

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.389 0.000
O2 1.203 -0.246 0.000
N3 -1.087 -0.160 -0.000
H4 0.129 1.503 -0.000
H5 -1.188 -1.170 0.000
H6 -1.916 0.420 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22111.36271.11492.06102.0766
O21.22112.29172.05312.56353.1897
N31.36272.29172.06031.01471.0122
H41.11492.05312.06032.97982.3140
H52.06102.56351.01472.97981.7487
H62.07663.18971.01222.31401.7487

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.491 C1 N3 H6 121.251
O2 C1 N3 124.901 O2 C1 H4 122.958
N3 C1 H4 112.141 H5 N3 H6 119.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.001      
2 O -0.476      
3 N -0.073      
4 H 0.384      
5 H 0.093      
6 H 0.070      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.785 0.765 0.002 3.861
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.189 1.272 -0.004
y 1.272 -15.787 -0.000
z -0.004 -0.000 -19.179
Traceless
 xyz
x -0.706 1.272 -0.004
y 1.272 2.897 -0.000
z -0.004 -0.000 -2.191
Polar
3z2-r2-4.382
x2-y2-2.402
xy1.272
xz-0.004
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.758 -0.128 0.000
y -0.128 4.527 0.000
z 0.000 0.000 3.129


<r2> (average value of r2) Å2
<r2> 41.548
(<r2>)1/2 6.446