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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HF/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 HF/cc-pVDZ
 hartrees
Energy at 0K-168.949058
Energy at 298.15K 
HF Energy-168.949058
Nuclear repulsion energy72.028910
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/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' 3963 3599 68.01      
2 A' 3813 3462 56.32      
3 A' 3165 2873 104.39      
4 A' 1990 1807 533.36      
5 A' 1741 1581 79.67      
6 A' 1537 1395 11.20      
7 A' 1368 1242 148.49      
8 A' 1148 1043 6.57      
9 A' 618 561 17.02      
10 A" 1177 1069 0.82      
11 A" 670 609 24.15      
12 A" 176i 160i 257.52      

Unscaled Zero Point Vibrational Energy (zpe) 10506.7 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 9540.0 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 HF/cc-pVDZ
ABC
2.51123 0.38707 0.33538

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.415 0.000
O2 1.179 0.247 0.000
N3 -0.923 -0.570 0.000
H4 -0.454 1.418 0.000
H5 -0.619 -1.522 0.000
H6 -1.898 -0.370 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.19081.34941.10102.03312.0539
O21.19082.25472.00942.52213.1383
N31.34942.25472.04210.99910.9958
H41.10102.00942.04212.94412.2979
H52.03312.52210.99912.94411.7213
H62.05393.13830.99582.29791.7213

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.170 C1 N3 H6 121.547
O2 C1 N3 125.034 O2 C1 H4 122.467
N3 C1 H4 112.499 H5 N3 H6 119.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.353      
2 O -0.378      
3 N -0.239      
4 H 0.012      
5 H 0.129      
6 H 0.122      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.995 -0.553 0.000 4.033
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.265 -0.319 0.000
y -0.319 -14.484 0.000
z 0.000 0.000 -18.311
Traceless
 xyz
x -1.868 -0.319 0.000
y -0.319 3.804 0.000
z 0.000 0.000 -1.937
Polar
3z2-r2-3.873
x2-y2-3.781
xy-0.319
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.693 0.169 0.000
y 0.169 2.946 0.000
z 0.000 0.000 1.522


<r2> (average value of r2) Å2
<r2> 40.157
(<r2>)1/2 6.337

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HF/cc-pVDZ
 hartrees
Energy at 0K-168.949108
Energy at 298.15K-168.952924
HF Energy-168.949108
Nuclear repulsion energy72.003897
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/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 3947 3584 60.87      
2 A 3803 3453 50.24      
3 A 3165 2874 103.15      
4 A 1995 1812 515.05      
5 A 1745 1584 74.24      
6 A 1537 1396 10.64      
7 A 1368 1242 141.78      
8 A 1180 1071 2.52      
9 A 1149 1043 7.89      
10 A 662 601 40.14      
11 A 616 560 16.61      
12 A 249 226 266.07      

Unscaled Zero Point Vibrational Energy (zpe) 10707.6 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 9722.5 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/cc-pVDZ
ABC
2.49522 0.38696 0.33561

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.166 0.381 -0.000
O2 1.178 -0.246 0.007
N3 -1.076 -0.153 -0.040
H4 0.153 1.482 0.002
H5 -1.167 -1.142 0.080
H6 -1.874 0.416 0.144

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18991.35321.10102.02552.0453
O21.18992.25672.00862.51123.1256
N31.35322.25672.04601.00010.9969
H41.10102.00862.04602.93802.2938
H52.02552.51121.00012.93801.7125
H62.04533.12560.99692.29381.7125

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.016 C1 N3 H6 120.229
O2 C1 N3 124.965 O2 C1 H4 122.466
N3 C1 H4 112.555 H5 N3 H6 118.081
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.350      
2 O -0.373      
3 N -0.239      
4 H 0.013      
5 H 0.128      
6 H 0.121      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.769 1.099 0.491 3.956
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.084 1.151 -0.897
y 1.151 -14.894 -0.080
z -0.897 -0.080 -18.260
Traceless
 xyz
x -1.507 1.151 -0.897
y 1.151 3.278 -0.080
z -0.897 -0.080 -1.771
Polar
3z2-r2-3.543
x2-y2-3.190
xy1.151
xz-0.897
yz-0.080


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.691 -0.164 -0.019
y -0.164 2.948 -0.001
z -0.019 -0.001 1.539


<r2> (average value of r2) Å2
<r2> 40.168
(<r2>)1/2 6.338