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All results from a given calculation for CHONH2 (formamide)

using model chemistry: mPW1PW91/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 mPW1PW91/aug-cc-pVTZ
 hartrees
Energy at 0K-169.920638
Energy at 298.15K-169.924387
HF Energy-169.920638
Nuclear repulsion energy71.540626
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 mPW1PW91/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' 3762 3605 47.22      
2 A' 3621 3470 37.98      
3 A' 2968 2844 89.37      
4 A' 1822 1745 440.43      
5 A' 1624 1556 64.87      
6 A' 1423 1364 4.99      
7 A' 1284 1230 107.91      
8 A' 1063 1018 3.43      
9 A' 569 545 11.24      
10 A" 1051 1007 2.49      
11 A" 646 619 14.60      
12 A" 253 242 204.07      

Unscaled Zero Point Vibrational Energy (zpe) 10042.8 cm-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 9622.0 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 mPW1PW91/aug-cc-pVTZ
ABC
2.47458 0.38241 0.33122

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.192 0.232 0.000
N3 -0.934 -0.560 0.000
H4 -0.446 1.427 0.000
H5 -0.643 -1.521 0.000
H6 -1.912 -0.343 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20671.35141.10392.04212.0574
O21.20672.26902.02772.53853.1571
N31.35142.26902.04551.00441.0016
H41.10392.02772.04552.95442.2980
H52.04212.53851.00442.95441.7311
H62.05743.15711.00162.29801.7311

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.462 C1 N3 H6 121.228
O2 C1 N3 124.908 O2 C1 H4 122.646
N3 C1 H4 112.446 H5 N3 H6 119.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.101      
2 O -0.545      
3 N -0.109      
4 H 0.397      
5 H 0.093      
6 H 0.063      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.899 -0.675 0.000 3.957
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.552 -0.059 0.000
y -0.059 -14.853 0.000
z 0.000 0.000 -18.902
Traceless
 xyz
x -1.674 -0.059 0.000
y -0.059 3.874 0.000
z 0.000 0.000 -2.200
Polar
3z2-r2-4.400
x2-y2-3.699
xy-0.059
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.135 0.315 0.000
y 0.315 4.173 0.000
z 0.000 0.000 2.932


<r2> (average value of r2) Å2
<r2> 40.773
(<r2>)1/2 6.385

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at mPW1PW91/aug-cc-pVTZ
 hartrees
Energy at 0K-169.920638
Energy at 298.15K-169.924378
HF Energy-169.920638
Nuclear repulsion energy71.541475
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 mPW1PW91/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 3762 3605 47.27      
2 A 3621 3470 37.99      
3 A 2969 2844 89.28      
4 A 1821 1745 440.46      
5 A 1624 1556 64.80      
6 A 1422 1363 4.92      
7 A 1284 1230 107.88      
8 A 1063 1018 3.41      
9 A 1052 1008 2.49      
10 A 646 619 15.20      
11 A 569 545 11.24      
12 A 246 236 203.20      

Unscaled Zero Point Vibrational Energy (zpe) 10039.3 cm-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 9618.7 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 mPW1PW91/aug-cc-pVTZ
ABC
2.47406 0.38246 0.33125

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/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 -1.077 -0.157 -0.000
H4 0.137 1.488 0.000
H5 -1.179 -1.157 0.000
H6 -1.897 0.419 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20671.35131.10392.04182.0574
O21.20672.26892.02772.53793.1571
N31.35132.26892.04561.00441.0016
H41.10392.02772.04562.95442.2984
H52.04182.53791.00442.95441.7312
H62.05743.15711.00162.29841.7312

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.442 C1 N3 H6 121.239
O2 C1 N3 124.895 O2 C1 H4 122.637
N3 C1 H4 112.467 H5 N3 H6 119.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.100      
2 O -0.545      
3 N -0.109      
4 H 0.397      
5 H 0.093      
6 H 0.063      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.859 0.878 0.001 3.957
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.046 1.272 -0.001
y 1.272 -15.358 -0.001
z -0.001 -0.001 -18.902
Traceless
 xyz
x -0.916 1.272 -0.001
y 1.272 3.116 -0.001
z -0.001 -0.001 -2.200
Polar
3z2-r2-4.401
x2-y2-2.688
xy1.272
xz-0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.217 -0.120 0.000
y -0.120 4.091 0.000
z 0.000 0.000 2.932


<r2> (average value of r2) Å2
<r2> 40.770
(<r2>)1/2 6.385