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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B2PLYP/6-31G*

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 B2PLYP/6-31G*
 hartrees
Energy at 0K-169.720232
Energy at 298.15K 
HF Energy-169.564961
Nuclear repulsion energy70.973946
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 B2PLYP/6-31G*
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' 3754 3563 41.25      
2 A' 3618 3434 39.36      
3 A' 3015 2862 108.23      
4 A' 1831 1738 344.13      
5 A' 1652 1568 61.27      
6 A' 1446 1373 5.48      
7 A' 1294 1229 97.86      
8 A' 1067 1013 3.20      
9 A' 565 537 11.59      
10 A" 1052 999 0.20      
11 A" 654 621 19.84      
12 A" 80i 76i 279.96      

Unscaled Zero Point Vibrational Energy (zpe) 9934.4 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 9429.8 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 B2PLYP/6-31G*
ABC
2.44366 0.37591 0.32579

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 1.204 0.241 0.000
N3 -0.942 -0.567 0.000
H4 -0.461 1.425 0.000
H5 -0.643 -1.532 0.000
H6 -1.929 -0.361 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21681.36371.10732.05412.0807
O21.21682.29282.04352.56003.1898
N31.36372.29282.04971.01001.0079
H41.10732.04352.04972.96292.3122
H52.05412.56001.01002.96291.7385
H62.08073.18981.00792.31221.7385

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.095 C1 N3 H6 121.924
O2 C1 N3 125.279 O2 C1 H4 123.044
N3 C1 H4 111.678 H5 N3 H6 118.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.362      
2 O -0.448      
3 N -0.735      
4 H 0.114      
5 H 0.357      
6 H 0.350      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.774 -0.724 0.000 3.843
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.770 -0.049 0.000
y -0.049 -14.654 0.000
z 0.000 0.000 -18.522
Traceless
 xyz
x -1.182 -0.049 0.000
y -0.049 3.492 0.000
z 0.000 0.000 -2.310
Polar
3z2-r2-4.620
x2-y2-3.116
xy-0.049
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.162 0.281 0.000
y 0.281 3.214 0.000
z 0.000 0.000 1.423


<r2> (average value of r2) Å2
<r2> 40.966
(<r2>)1/2 6.400

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B2PLYP/6-31G*
 hartrees
Energy at 0K-169.720235
Energy at 298.15K-169.723770
HF Energy-169.564955
Nuclear repulsion energy70.971767
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 B2PLYP/6-31G*
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 3750 3560 40.23      
2 A 3615 3432 38.41      
3 A 3015 2862 107.91      
4 A 1831 1738 341.55      
5 A 1653 1569 60.46      
6 A 1446 1373 5.30      
7 A 1295 1229 97.43      
8 A 1070 1016 3.27      
9 A 1051 998 0.31      
10 A 653 619 22.87      
11 A 566 537 11.48      
12 A 121 115 280.64      

Unscaled Zero Point Vibrational Energy (zpe) 10033.0 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 9523.3 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 B2PLYP/6-31G*
ABC
2.44052 0.37595 0.32588

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.390 0.001
O2 1.201 -0.246 0.003
N3 -1.086 -0.159 -0.018
H4 0.129 1.494 0.000
H5 -1.177 -1.163 0.037
H6 -1.914 0.409 0.064

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21931.36211.10502.04952.0755
O21.21932.28902.04372.54893.1839
N31.36212.28902.05171.00981.0076
H41.10502.04372.05172.96102.3140
H52.04952.54891.00982.96101.7370
H62.07553.18391.00762.31401.7370

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.805 C1 N3 H6 121.580
O2 C1 N3 124.841 O2 C1 H4 123.035
N3 C1 H4 112.119 H5 N3 H6 118.866
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.361      
2 O -0.448      
3 N -0.734      
4 H 0.114      
5 H 0.357      
6 H 0.350      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.745 0.768 0.236 3.830
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.393 1.059 -0.425
y 1.059 -15.081 -0.046
z -0.425 -0.046 -18.511
Traceless
 xyz
x -0.597 1.059 -0.425
y 1.059 2.871 -0.046
z -0.425 -0.046 -2.274
Polar
3z2-r2-4.548
x2-y2-2.312
xy1.059
xz-0.425
yz-0.046


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.221 -0.134 -0.004
y -0.134 3.155 0.002
z -0.004 0.002 1.428


<r2> (average value of r2) Å2
<r2> 40.965
(<r2>)1/2 6.400