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All results from a given calculation for CHONH2 (formamide)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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 PBE1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-169.734203
Energy at 298.15K-169.737963
HF Energy-169.734203
Nuclear repulsion energy71.204058
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 PBE1PBE/aug-cc-pVDZ
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' 3762 3617 46.58      
2 A' 3611 3472 37.85      
3 A' 2982 2867 89.08      
4 A' 1818 1748 443.68      
5 A' 1614 1552 63.10      
6 A' 1404 1350 4.62      
7 A' 1284 1235 98.33      
8 A' 1059 1018 2.00      
9 A' 563 542 11.77      
10 A" 1042 1002 3.39      
11 A" 647 622 15.27      
12 A" 266 256 205.14      

Unscaled Zero Point Vibrational Energy (zpe) 10025.6 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9640.6 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 PBE1PBE/aug-cc-pVDZ
ABC
2.44053 0.37958 0.32849

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 1.199 0.227 0.000
N3 -0.939 -0.558 0.000
H4 -0.444 1.438 0.000
H5 -0.647 -1.525 0.000
H6 -1.922 -0.339 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21391.35581.11142.04902.0661
O21.21392.27752.04122.54473.1714
N31.35582.27752.05691.00961.0069
H41.11142.04122.05692.96982.3109
H52.04902.54471.00962.96981.7411
H62.06613.17141.00692.31091.7411

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.335 C1 N3 H6 121.258
O2 C1 N3 124.731 O2 C1 H4 122.690
N3 C1 H4 112.579 H5 N3 H6 119.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.820      
2 O -0.515      
3 N -0.015      
4 H -0.194      
5 H -0.061      
6 H -0.035      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.928 -0.659 0.000 3.983
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.669 -0.033 0.000
y -0.033 -14.917 0.000
z 0.000 0.000 -19.058
Traceless
 xyz
x -1.681 -0.033 0.000
y -0.033 3.947 0.000
z 0.000 0.000 -2.265
Polar
3z2-r2-4.531
x2-y2-3.752
xy-0.033
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.182 0.302 0.000
y 0.302 4.161 0.000
z 0.000 0.000 2.906


<r2> (average value of r2) Å2
<r2> 41.096
(<r2>)1/2 6.411

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at PBE1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-169.734202
Energy at 298.15K-169.737959
HF Energy-169.734202
Nuclear repulsion energy71.205391
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 PBE1PBE/aug-cc-pVDZ
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 3762 3617 46.64      
2 A 3611 3472 37.82      
3 A 2982 2868 89.05      
4 A 1818 1748 443.72      
5 A 1614 1552 63.01      
6 A 1404 1350 4.60      
7 A 1285 1235 98.23      
8 A 1059 1018 1.98      
9 A 1042 1002 3.41      
10 A 647 622 15.85      
11 A 563 542 11.79      
12 A 263 253 204.32      

Unscaled Zero Point Vibrational Energy (zpe) 10024.4 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9639.5 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 PBE1PBE/aug-cc-pVDZ
ABC
2.44013 0.37963 0.32852

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.388 -0.000
O2 1.195 -0.246 0.000
N3 -1.081 -0.159 -0.000
H4 0.137 1.499 0.000
H5 -1.178 -1.164 0.000
H6 -1.907 0.418 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21401.35571.11142.04872.0663
O21.21402.27742.04102.54413.1715
N31.35572.27742.05711.00961.0069
H41.11142.04102.05712.96982.3118
H52.04872.54411.00962.96981.7410
H62.06633.17151.00692.31181.7410

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.309 C1 N3 H6 121.288
O2 C1 N3 124.720 O2 C1 H4 122.672
N3 C1 H4 112.608 H5 N3 H6 119.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.820      
2 O -0.515      
3 N -0.015      
4 H -0.194      
5 H -0.061      
6 H -0.035      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.884 0.885 0.002 3.984
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.148 1.297 -0.003
y 1.297 -15.437 -0.001
z -0.003 -0.001 -19.058
Traceless
 xyz
x -0.901 1.297 -0.003
y 1.297 3.166 -0.001
z -0.003 -0.001 -2.266
Polar
3z2-r2-4.531
x2-y2-2.711
xy1.297
xz-0.003
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.248 -0.146 0.001
y -0.146 4.097 -0.001
z 0.001 -0.001 2.905


<r2> (average value of r2) Å2
<r2> 41.094
(<r2>)1/2 6.410