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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B1B95/cc-pVDZ

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 B1B95/cc-pVDZ
 hartrees
Energy at 0K-169.836987
Energy at 298.15K-169.840468
HF Energy-169.836987
Nuclear repulsion energy71.320217
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 B1B95/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' 3762 3616 46.06      
2 A' 3608 3468 35.17      
3 A' 2954 2840 116.19      
4 A' 1870 1797 388.63      
5 A' 1589 1528 72.57      
6 A' 1416 1361 4.34      
7 A' 1288 1238 87.40      
8 A' 1057 1016 1.11      
9 A' 564 542 11.58      
10 A" 1052 1011 0.41      
11 A" 654 628 15.87      
12 A" 85 82 206.02      

Unscaled Zero Point Vibrational Energy (zpe) 9949.3 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9563.2 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 B1B95/cc-pVDZ
ABC
2.45572 0.38050 0.32945

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.195 0.236 0.000
N3 -0.934 -0.563 0.000
H4 -0.464 1.431 0.000
H5 -0.634 -1.528 0.000
H6 -1.920 -0.354 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20861.35471.11462.04652.0691
O21.20862.27442.04432.54103.1702
N31.35472.27442.04931.01071.0076
H41.11462.04432.04932.96432.3036
H52.04652.54101.01072.96431.7418
H62.06913.17021.00762.30361.7418

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.084 C1 N3 H6 121.605
O2 C1 N3 124.975 O2 C1 H4 123.221
N3 C1 H4 111.805 H5 N3 H6 119.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.183      
2 O -0.272      
3 N -0.126      
4 H -0.005      
5 H 0.113      
6 H 0.108      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.716 -0.790 0.000 3.799
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.541 0.001 0.000
y 0.001 -14.623 0.000
z 0.000 0.000 -18.200
Traceless
 xyz
x -1.130 0.001 0.000
y 0.001 3.248 0.000
z 0.000 0.000 -2.118
Polar
3z2-r2-4.236
x2-y2-2.918
xy0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.090 0.238 0.000
y 0.238 3.361 0.000
z 0.000 0.000 1.577


<r2> (average value of r2) Å2
<r2> 40.544
(<r2>)1/2 6.367

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B1B95/cc-pVDZ
 hartrees
Energy at 0K-169.836986
Energy at 298.15K-169.840485
HF Energy-169.836986
Nuclear repulsion energy71.321305
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 B1B95/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 3761 3615 46.00      
2 A 3609 3469 35.23      
3 A 2955 2840 116.15      
4 A 1869 1797 388.64      
5 A 1589 1527 72.52      
6 A 1416 1361 4.30      
7 A 1289 1239 87.42      
8 A 1056 1015 1.06      
9 A 1051 1011 0.43      
10 A 655 630 16.62      
11 A 563 541 11.54      
12 A 95 91 205.18      

Unscaled Zero Point Vibrational Energy (zpe) 9953.3 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9567.1 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 B1B95/cc-pVDZ
ABC
2.45594 0.38051 0.32947

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.385 0.000
O2 1.193 -0.244 0.000
N3 -1.079 -0.158 -0.001
H4 0.126 1.499 0.000
H5 -1.176 -1.164 0.002
H6 -1.908 0.416 0.002

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20861.35461.11462.04652.0692
O21.20862.27432.04422.54123.1703
N31.35462.27432.04931.01071.0075
H41.11462.04422.04932.96442.3041
H52.04652.54121.01072.96441.7413
H62.06923.17031.00752.30411.7413

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.103 C1 N3 H6 121.635
O2 C1 N3 124.974 O2 C1 H4 123.204
N3 C1 H4 111.822 H5 N3 H6 119.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.183      
2 O -0.272      
3 N -0.126      
4 H -0.005      
5 H 0.113      
6 H 0.108      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.733 0.708 0.009 3.800
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.102 1.043 -0.016
y 1.043 -15.060 -0.003
z -0.016 -0.003 -18.200
Traceless
 xyz
x -0.472 1.043 -0.016
y 1.043 2.590 -0.003
z -0.016 -0.003 -2.118
Polar
3z2-r2-4.237
x2-y2-2.041
xy1.043
xz-0.016
yz-0.003


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.151 -0.093 -0.000
y -0.093 3.299 -0.000
z -0.000 -0.000 1.576


<r2> (average value of r2) Å2
<r2> 40.543
(<r2>)1/2 6.367