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All results from a given calculation for CHONH2 (formamide)

using model chemistry: PBE1PBE/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 PBE1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-169.774775
Energy at 298.15K-169.778520
HF Energy-169.774775
Nuclear repulsion energy71.506320
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-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' 3756 3612 47.92      
2 A' 3615 3476 38.36      
3 A' 2961 2847 89.67      
4 A' 1823 1752 439.79      
5 A' 1618 1556 66.68      
6 A' 1417 1363 4.57      
7 A' 1284 1234 105.21      
8 A' 1061 1020 2.97      
9 A' 568 546 11.24      
10 A" 1048 1008 2.64      
11 A" 646 621 14.40      
12 A" 251 242 203.55      

Unscaled Zero Point Vibrational Energy (zpe) 10023.7 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 9637.8 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-pVTZ
ABC
2.47012 0.38223 0.33101

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.193 0.231 0.000
N3 -0.934 -0.559 0.000
H4 -0.447 1.428 0.000
H5 -0.643 -1.522 0.000
H6 -1.913 -0.342 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20731.35141.10572.04272.0583
O21.20732.26952.03002.53873.1587
N31.35142.26952.04681.00561.0028
H41.10572.03002.04682.95682.2990
H52.04272.53871.00562.95681.7337
H62.05833.15871.00282.29901.7337

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.421 C1 N3 H6 121.217
O2 C1 N3 124.899 O2 C1 H4 122.667
N3 C1 H4 112.433 H5 N3 H6 119.363
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.008      
2 O -0.507      
3 N -0.124      
4 H 0.439      
5 H 0.116      
6 H 0.085      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.895 -0.678 0.000 3.953
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.577 -0.052 0.000
y -0.052 -14.897 0.000
z 0.000 0.000 -18.962
Traceless
 xyz
x -1.648 -0.052 0.000
y -0.052 3.873 0.000
z 0.000 0.000 -2.225
Polar
3z2-r2-4.450
x2-y2-3.681
xy-0.052
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.159 0.310 -0.000
y 0.310 4.203 0.000
z -0.000 0.000 2.947


<r2> (average value of r2) Å2
<r2> 40.822
(<r2>)1/2 6.389

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at PBE1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-169.774775
Energy at 298.15K-169.778512
HF Energy-169.774775
Nuclear repulsion energy71.508010
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-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 3757 3612 47.87      
2 A 3615 3476 38.44      
3 A 2961 2847 89.32      
4 A 1822 1752 439.72      
5 A 1618 1556 66.62      
6 A 1417 1362 4.57      
7 A 1284 1234 105.11      
8 A 1061 1020 2.92      
9 A 1049 1008 2.65      
10 A 646 621 15.13      
11 A 568 546 11.24      
12 A 246 236 202.56      

Unscaled Zero Point Vibrational Energy (zpe) 10021.0 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 9635.2 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 PBE1PBE/aug-cc-pVTZ
ABC
2.46987 0.38228 0.33104

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.385 -0.000
O2 1.190 -0.245 0.000
N3 -1.078 -0.158 -0.000
H4 0.137 1.490 0.000
H5 -1.178 -1.158 0.001
H6 -1.898 0.419 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20731.35131.10562.04252.0584
O21.20732.26942.03002.53833.1587
N31.35132.26942.04681.00561.0028
H41.10562.03002.04682.95682.2994
H52.04252.53831.00562.95681.7336
H62.05843.15871.00282.29941.7336

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.408 C1 N3 H6 121.236
O2 C1 N3 124.890 O2 C1 H4 122.660
N3 C1 H4 112.450 H5 N3 H6 119.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.008      
2 O -0.507      
3 N -0.124      
4 H 0.439      
5 H 0.116      
6 H 0.085      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.857 0.870 0.002 3.954
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.070 1.270 -0.003
y 1.270 -15.403 -0.001
z -0.003 -0.001 -18.962
Traceless
 xyz
x -0.887 1.270 -0.003
y 1.270 3.112 -0.001
z -0.003 -0.001 -2.225
Polar
3z2-r2-4.450
x2-y2-2.667
xy1.270
xz-0.003
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.237 -0.120 0.000
y -0.120 4.123 0.000
z 0.000 0.000 2.946


<r2> (average value of r2) Å2
<r2> 40.819
(<r2>)1/2 6.389