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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B2PLYP/6-31+G**

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 B2PLYP/6-31+G**
 hartrees
Energy at 0K-169.748497
Energy at 298.15K-169.752136
HF Energy-169.585008
Nuclear repulsion energy70.927508
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/6-31+G**
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' 3776 3596 52.89      
2 A' 3627 3454 45.56      
3 A' 3031 2887 93.57      
4 A' 1789 1704 448.60      
5 A' 1639 1561 55.13      
6 A' 1429 1361 7.15      
7 A' 1282 1221 114.70      
8 A' 1061 1011 4.70      
9 A' 566 539 10.38      
10 A" 1040 991 3.54      
11 A" 637 606 14.64      
12 A" 189 180 259.57      

Unscaled Zero Point Vibrational Energy (zpe) 10032.3 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 9554.8 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/6-31+G**
ABC
2.43220 0.37580 0.32551

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 1.206 0.222 0.000
N3 -0.947 -0.556 0.000
H4 -0.434 1.435 0.000
H5 -0.659 -1.522 0.000
H6 -1.929 -0.334 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22301.36151.10202.05312.0716
O21.22302.28962.04062.55363.1839
N31.36152.28962.05591.00851.0061
H41.10202.04062.05592.96582.3159
H52.05312.55361.00852.96581.7387
H62.07163.18391.00612.31591.7387

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.321 C1 N3 H6 121.361
O2 C1 N3 124.641 O2 C1 H4 122.648
N3 C1 H4 112.711 H5 N3 H6 119.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.289      
2 O -0.497      
3 N -0.535      
4 H 0.112      
5 H 0.324      
6 H 0.307      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.060 -0.582 0.000 4.102
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.904 -0.112 0.000
y -0.112 -15.072 0.000
z 0.000 0.000 -19.389
Traceless
 xyz
x -1.673 -0.112 0.000
y -0.112 4.074 0.000
z 0.000 0.000 -2.400
Polar
3z2-r2-4.801
x2-y2-3.831
xy-0.112
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.959 0.339 0.000
y 0.339 3.687 0.000
z 0.000 0.000 2.465


<r2> (average value of r2) Å2
<r2> 41.489
(<r2>)1/2 6.441

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B2PLYP/6-31+G**
 hartrees
Energy at 0K-169.748497
Energy at 298.15K-169.752128
HF Energy-169.585004
Nuclear repulsion energy70.930151
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/6-31+G**
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 3776 3596 52.93      
2 A 3627 3454 45.65      
3 A 3031 2887 93.38      
4 A 1788 1703 448.95      
5 A 1639 1561 54.70      
6 A 1428 1360 7.14      
7 A 1283 1222 114.50      
8 A 1061 1010 4.57      
9 A 1041 991 3.56      
10 A 637 606 15.41      
11 A 566 539 10.42      
12 A 183 174 258.52      

Unscaled Zero Point Vibrational Energy (zpe) 10029.9 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 9552.5 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 B2PLYP/6-31+G**
ABC
2.43130 0.37591 0.32557

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.158 0.392 -0.000
O2 -1.201 -0.247 0.000
N3 1.086 -0.160 -0.000
H4 -0.137 1.494 0.000
H5 1.181 -1.164 0.001
H6 1.913 0.413 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22321.36111.10202.05242.0717
O21.22322.28922.04052.55243.1839
N31.36112.28922.05631.00851.0060
H41.10202.04052.05632.96592.3175
H52.05242.55241.00852.96591.7386
H62.07173.18391.00602.31751.7386

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.279 C1 N3 H6 121.411
O2 C1 N3 124.618 O2 C1 H4 122.605
N3 C1 H4 112.777 H5 N3 H6 119.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.289      
2 O -0.497      
3 N -0.535      
4 H 0.112      
5 H 0.324      
6 H 0.307      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.984 0.984 0.003 4.104
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.441 -1.254 0.005
y -1.254 -15.534 -0.001
z 0.005 -0.001 -19.388
Traceless
 xyz
x -0.980 -1.254 0.005
y -1.254 3.381 -0.001
z 0.005 -0.001 -2.401
Polar
3z2-r2-4.801
x2-y2-2.908
xy-1.254
xz0.005
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.015 0.199 -0.000
y 0.199 3.631 0.000
z -0.000 0.000 2.465


<r2> (average value of r2) Å2
<r2> 41.483
(<r2>)1/2 6.441