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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3LYP/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no Planar 1A'
1 2 yes Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-169.925370
Energy at 298.15K-169.929142
HF Energy-169.925370
Nuclear repulsion energy70.963330
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 B3LYP/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' 3715 3605 41.72      
2 A' 3569 3463 33.83      
3 A' 2957 2870 90.69      
4 A' 1780 1727 435.22      
5 A' 1612 1564 54.52      
6 A' 1401 1360 6.04      
7 A' 1263 1226 105.64      
8 A' 1051 1019 3.55      
9 A' 563 547 11.29      
10 A" 1033 1002 3.38      
11 A" 641 622 15.39      
12 A" 281 273 203.64      

Unscaled Zero Point Vibrational Energy (zpe) 9933.2 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 9639.2 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 B3LYP/aug-cc-pVDZ
ABC
2.42803 0.37659 0.32602

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 1.203 0.230 0.000
N3 -0.942 -0.562 0.000
H4 -0.446 1.440 0.000
H5 -0.651 -1.530 0.000
H6 -1.927 -0.344 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21771.36231.11122.05772.0737
O21.21772.28652.04452.55613.1819
N31.36232.28652.06241.01121.0087
H41.11122.04452.06242.97702.3185
H52.05772.55611.01122.97701.7426
H62.07373.18191.00872.31851.7426

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.474 C1 N3 H6 121.276
O2 C1 N3 124.711 O2 C1 H4 122.708
N3 C1 H4 112.581 H5 N3 H6 119.250
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.832      
2 O -0.462      
3 N 0.159      
4 H -0.321      
5 H -0.114      
6 H -0.094      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.919 -0.644 0.000 3.972
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.945 -0.043 0.000
y -0.043 -15.114 0.000
z 0.000 0.000 -19.163
Traceless
 xyz
x -1.806 -0.043 0.000
y -0.043 3.940 0.000
z 0.000 0.000 -2.134
Polar
3z2-r2-4.268
x2-y2-3.831
xy-0.043
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.306 0.316 -0.000
y 0.316 4.257 0.000
z -0.000 0.000 2.955


<r2> (average value of r2) Å2
<r2> 41.437
(<r2>)1/2 6.437

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-169.925371
Energy at 298.15K-169.929138
HF Energy-169.925371
Nuclear repulsion energy70.964848
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 B3LYP/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 3716 3606 41.64      
2 A 3569 3464 33.89      
3 A 2958 2871 90.52      
4 A 1779 1727 434.93      
5 A 1612 1564 54.24      
6 A 1401 1360 6.10      
7 A 1264 1227 105.58      
8 A 1051 1019 3.48      
9 A 1034 1003 3.39      
10 A 641 622 16.06      
11 A 563 547 11.34      
12 A 277 269 202.68      

Unscaled Zero Point Vibrational Energy (zpe) 9932.2 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 9638.2 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 B3LYP/aug-cc-pVDZ
ABC
2.42744 0.37666 0.32607

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.161 0.390 -0.000
O2 -1.199 -0.248 0.000
N3 1.086 -0.159 -0.000
H4 -0.139 1.501 0.000
H5 1.186 -1.165 0.000
H6 1.913 0.419 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21791.36211.11112.05712.0738
O21.21792.28632.04432.55523.1820
N31.36212.28632.06271.01121.0086
H41.11112.04432.06272.97712.3197
H52.05712.55521.01122.97711.7426
H62.07383.18201.00862.31971.7426

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.438 C1 N3 H6 121.314
O2 C1 N3 124.695 O2 C1 H4 122.671
N3 C1 H4 112.635 H5 N3 H6 119.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.832      
2 O -0.463      
3 N 0.160      
4 H -0.321      
5 H -0.114      
6 H -0.095      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.869 0.904 0.002 3.973
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.414 -1.325 0.004
y -1.325 -15.644 -0.001
z 0.004 -0.001 -19.163
Traceless
 xyz
x -1.010 -1.325 0.004
y -1.325 3.144 -0.001
z 0.004 -0.001 -2.134
Polar
3z2-r2-4.269
x2-y2-2.770
xy-1.325
xz0.004
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.384 0.149 0.000
y 0.149 4.185 0.000
z 0.000 0.000 2.954


<r2> (average value of r2) Å2
<r2> 41.433
(<r2>)1/2 6.437