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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HF/aug-cc-pVQZ

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 HF/aug-cc-pVQZ
 hartrees
Energy at 0K-169.017806
Energy at 298.15K-169.021580
HF Energy-169.017806
Nuclear repulsion energy72.349697
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 HF/aug-cc-pVQZ
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' 3957 3595 62.48      
2 A' 3816 3467 57.01      
3 A' 3147 2859 81.39      
4 A' 1950 1772 560.91      
5 A' 1767 1605 69.67      
6 A' 1546 1404 11.11      
7 A' 1360 1236 163.14      
8 A' 1149 1044 12.91      
9 A' 622 565 15.74      
10 A" 1179 1071 0.03      
11 A" 665 604 22.57      
12 A" 216 196 243.84      

Unscaled Zero Point Vibrational Energy (zpe) 10686.4 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 9708.6 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 HF/aug-cc-pVQZ
ABC
2.53399 0.39017 0.33811

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
O2 1.174 0.245 0.000
N3 -0.920 -0.568 0.000
H4 -0.443 1.411 0.000
H5 -0.624 -1.514 0.000
H6 -1.887 -0.363 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18631.34541.09092.02652.0406
O21.18632.24601.99392.51523.1206
N31.34542.24602.03530.99120.9882
H41.09091.99392.03532.93042.2874
H52.02652.51520.99122.93041.7080
H62.04063.12060.98822.28741.7080

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.520 C1 N3 H6 121.196
O2 C1 N3 124.921 O2 C1 H4 122.175
N3 C1 H4 112.904 H5 N3 H6 119.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.249      
2 O -0.699      
3 N -0.597      
4 H 0.479      
5 H 0.286      
6 H 0.283      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.073 -0.512 0.000 4.105
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.850 -0.326 0.000
y -0.326 -14.615 0.000
z 0.000 0.000 -18.842
Traceless
 xyz
x -2.121 -0.326 0.000
y -0.326 4.230 0.000
z 0.000 0.000 -2.109
Polar
3z2-r2-4.219
x2-y2-4.234
xy-0.326
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.469 0.247 0.000
y 0.247 3.651 0.000
z 0.000 0.000 2.723


<r2> (average value of r2) Å2
<r2> 40.165
(<r2>)1/2 6.338

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HF/aug-cc-pVQZ
 hartrees
Energy at 0K-169.017806
Energy at 298.15K-169.021579
HF Energy-169.017806
Nuclear repulsion energy72.348892
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 HF/aug-cc-pVQZ
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 3957 3595 62.46      
2 A 3816 3467 56.99      
3 A 3147 2859 81.42      
4 A 1951 1772 560.73      
5 A 1767 1605 69.76      
6 A 1546 1404 11.08      
7 A 1360 1236 163.20      
8 A 1178 1071 0.03      
9 A 1149 1044 13.01      
10 A 664 604 22.54      
11 A 622 565 15.73      
12 A 215 195 243.89      

Unscaled Zero Point Vibrational Energy (zpe) 10685.9 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 9708.2 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 HF/aug-cc-pVQZ
ABC
2.53409 0.39015 0.33810

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.166 0.379 0.000
O2 1.174 -0.245 0.000
N3 -1.070 -0.153 -0.000
H4 0.158 1.470 0.000
H5 -1.178 -1.138 0.000
H6 -1.875 0.421 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18621.34551.09092.02662.0407
O21.18622.24611.99392.51543.1206
N31.34552.24612.03530.99110.9882
H41.09091.99392.03532.93042.2873
H52.02662.51540.99112.93041.7080
H62.04073.12060.98822.28731.7080

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.522 C1 N3 H6 121.194
O2 C1 N3 124.924 O2 C1 H4 122.186
N3 C1 H4 112.891 H5 N3 H6 119.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.249      
2 O -0.699      
3 N -0.597      
4 H 0.479      
5 H 0.286      
6 H 0.283      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.937 1.159 0.000 4.104
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.412 1.329 -0.000
y 1.329 -15.053 0.000
z -0.000 0.000 -18.842
Traceless
 xyz
x -1.464 1.329 -0.000
y 1.329 3.574 0.000
z -0.000 0.000 -2.109
Polar
3z2-r2-4.219
x2-y2-3.359
xy1.329
xz-0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.520 -0.132 0.000
y -0.132 3.601 0.000
z 0.000 0.000 2.723


<r2> (average value of r2) Å2
<r2> 40.166
(<r2>)1/2 6.338