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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3LYP/CEP-121G

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-121G
 hartrees
Energy at 0K-33.297678
Energy at 298.15K-33.301669
HF Energy-33.297678
Nuclear repulsion energy39.464542
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-121G
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' 3711 3616 18.34      
2 A' 3549 3459 21.22      
3 A' 2987 2911 105.61      
4 A' 1691 1648 390.96      
5 A' 1638 1596 27.66      
6 A' 1398 1363 19.83      
7 A' 1261 1229 110.41      
8 A' 1051 1024 4.66      
9 A' 544 530 11.62      
10 A" 1019 993 3.56      
11 A" 650 633 143.77      
12 A" 510 497 230.67      

Unscaled Zero Point Vibrational Energy (zpe) 10004.3 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 9749.2 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 B3LYP/CEP-121G
ABC
2.35214 0.36237 0.31399

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.433 0.000
O2 1.235 0.204 0.000
N3 -0.974 -0.549 0.000
H4 -0.414 1.456 0.000
H5 -0.693 -1.522 0.000
H6 -1.957 -0.316 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.25621.38261.10452.07352.0954
O21.25622.33362.07132.58723.2343
N31.38262.33362.08191.01261.0106
H41.10452.07132.08192.99122.3498
H52.07352.58721.01262.99121.7472
H62.09543.23431.01062.34981.7472

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.115 C1 N3 H6 121.446
O2 C1 N3 124.274 O2 C1 H4 122.532
N3 C1 H4 113.194 H5 N3 H6 119.439
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.032      
2 O -0.206      
3 N -0.477      
4 H 0.083      
5 H 0.321      
6 H 0.311      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.367 -0.564 0.000 4.403
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.871 0.004 0.000
y 0.004 -14.684 0.000
z 0.000 0.000 -19.131
Traceless
 xyz
x -1.963 0.004 0.000
y 0.004 4.317 0.000
z 0.000 0.000 -2.353
Polar
3z2-r2-4.706
x2-y2-4.187
xy0.004
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.642 0.244 0.000
y 0.244 3.390 0.000
z 0.000 0.000 1.791


<r2> (average value of r2) Å2
<r2> 36.386
(<r2>)1/2 6.032

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-33.297680
Energy at 298.15K-33.301669
HF Energy-33.297680
Nuclear repulsion energy39.464310
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-121G
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 3711 3616 18.37      
2 A 3549 3459 21.25      
3 A 2987 2911 105.50      
4 A 1691 1648 390.22      
5 A 1637 1596 28.15      
6 A 1398 1363 19.98      
7 A 1261 1229 110.24      
8 A 1050 1024 4.52      
9 A 1020 994 3.62      
10 A 651 635 145.58      
11 A 544 530 11.64      
12 A 508 495 228.44      

Unscaled Zero Point Vibrational Energy (zpe) 10003.7 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 9748.6 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-121G
ABC
2.35220 0.36237 0.31400

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.154 0.404 -0.000
O2 1.226 -0.251 0.000
N3 -1.106 -0.165 -0.000
H4 0.134 1.508 -0.000
H5 -1.190 -1.174 -0.000
H6 -1.941 0.404 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.25641.38231.10452.07302.0955
O21.25642.33352.07122.58683.2346
N31.38232.33352.08201.01271.0106
H41.10452.07122.08202.99112.3507
H52.07302.58681.01272.99111.7470
H62.09553.23461.01062.35071.7470

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.095 C1 N3 H6 121.488
O2 C1 N3 124.275 O2 C1 H4 122.502
N3 C1 H4 113.223 H5 N3 H6 119.417
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.032      
2 O -0.206      
3 N -0.477      
4 H 0.083      
5 H 0.321      
6 H 0.311      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.283 1.033 0.001 4.406
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.332 1.401 -0.002
y 1.401 -15.222 0.001
z -0.002 0.001 -19.131
Traceless
 xyz
x -1.156 1.401 -0.002
y 1.401 3.510 0.001
z -0.002 0.001 -2.354
Polar
3z2-r2-4.707
x2-y2-3.111
xy1.401
xz-0.002
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.645 -0.236 0.000
y -0.236 3.386 0.000
z 0.000 0.000 1.791


<r2> (average value of r2) Å2
<r2> 36.385
(<r2>)1/2 6.032