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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3LYP/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-33.340749
Energy at 298.15K 
HF Energy-33.340749
Nuclear repulsion energy39.718860
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/CEP-31G*
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' 3721 3593 35.82      
2 A' 3580 3458 32.53      
3 A' 2977 2875 111.83      
4 A' 1805 1743 444.29      
5 A' 1609 1554 59.00      
6 A' 1404 1356 5.26      
7 A' 1247 1204 111.48      
8 A' 1022 987 4.16      
9 A' 545 526 9.94      
10 A" 1023 988 5.22      
11 A" 624 603 16.00      
12 A" 146i 141i 280.70      

Unscaled Zero Point Vibrational Energy (zpe) 9705.7 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 9372.8 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 B3LYP/CEP-31G*
ABC
2.39369 0.36766 0.31870

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
O2 1.215 0.240 0.000
N3 -0.952 -0.574 0.000
H4 -0.459 1.444 0.000
H5 -0.650 -1.547 0.000
H6 -1.945 -0.360 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22881.38091.11632.07722.0985
O21.22882.31462.06142.58253.2167
N31.38092.31462.07731.01841.0162
H41.11632.06142.07732.99662.3378
H52.07722.58251.01842.99661.7566
H62.09853.21671.01622.33781.7566

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.161 C1 N3 H6 121.446
O2 C1 N3 124.874 O2 C1 H4 122.979
N3 C1 H4 112.146 H5 N3 H6 119.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.308      
2 O -0.141      
3 N -0.353      
4 H 0.166      
5 H 0.329      
6 H 0.307      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.080 -0.682 0.000 4.136
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.992 -0.206 0.000
y -0.206 -14.297 0.000
z 0.000 0.000 -18.813
Traceless
 xyz
x -1.438 -0.206 0.000
y -0.206 4.106 0.000
z 0.000 0.000 -2.668
Polar
3z2-r2-5.337
x2-y2-3.696
xy-0.206
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.272 0.348 0.000
y 0.348 3.213 0.000
z 0.000 0.000 1.791


<r2> (average value of r2) Å2
<r2> 35.768
(<r2>)1/2 5.981

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYP/CEP-31G*
 hartrees
Energy at 0K-33.340780
Energy at 298.15K-33.344410
HF Energy-33.340780
Nuclear repulsion energy39.715740
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/CEP-31G*
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 3710 3583 32.47      
2 A 3573 3450 29.36      
3 A 2979 2877 111.40      
4 A 1805 1743 433.58      
5 A 1613 1557 56.63      
6 A 1404 1356 4.64      
7 A 1248 1205 109.24      
8 A 1037 1001 6.34      
9 A 1017 982 3.42      
10 A 618 596 26.35      
11 A 545 527 9.86      
12 A 215 207 284.38      

Unscaled Zero Point Vibrational Energy (zpe) 9881.0 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 9542.1 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 B3LYP/CEP-31G*
ABC
2.38265 0.36764 0.31893

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.165 0.393 0.002
O2 1.212 -0.250 0.005
N3 -1.102 -0.160 -0.036
H4 0.139 1.509 0.001
H5 -1.189 -1.170 0.075
H6 -1.922 0.419 0.125

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22871.38321.11622.06922.0909
O21.22872.31602.06062.57223.2069
N31.38322.31602.08041.01901.0169
H41.11622.06062.08042.99072.3349
H52.06922.57221.01902.99071.7501
H62.09093.20691.01692.33491.7501

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.154 C1 N3 H6 120.434
O2 C1 N3 124.824 O2 C1 H4 122.911
N3 C1 H4 112.245 H5 N3 H6 118.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.304      
2 O -0.141      
3 N -0.353      
4 H 0.167      
5 H 0.327      
6 H 0.304      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.944 0.961 0.461 4.085
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.743 1.163 -0.854
y 1.163 -14.738 -0.101
z -0.854 -0.101 -18.768
Traceless
 xyz
x -0.990 1.163 -0.854
y 1.163 3.518 -0.101
z -0.854 -0.101 -2.528
Polar
3z2-r2-5.055
x2-y2-3.005
xy1.163
xz-0.854
yz-0.101


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.353 -0.143 0.004
y -0.143 3.129 0.016
z 0.004 0.016 1.807


<r2> (average value of r2) Å2
<r2> 35.762
(<r2>)1/2 5.980