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All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Cs 1A'
1 2 no C2V 1A1

Conformer 1 (Cs)

Jump to S1C2
Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ
 hartrees
Energy at 0K-148.743065
Energy at 298.15K 
HF Energy-148.548055
Nuclear repulsion energy59.347946
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=FULLultrafine/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' 3574 3414 42.38 119.13 0.10 0.18
2 A' 2313 2210 84.54 49.07 0.23 0.38
3 A' 1647 1573 39.38 8.41 0.54 0.71
4 A' 1087 1038 8.50 7.72 0.12 0.22
5 A' 608 581 194.68 2.57 0.50 0.67
6 A' 490 468 37.94 1.00 0.70 0.82
7 A" 3668 3504 61.52 46.94 0.75 0.86
8 A" 1210 1156 0.01 0.26 0.75 0.86
9 A" 407 389 0.22 2.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7501.6 cm-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 7167.0 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 B2PLYP=FULLultrafine/cc-pVTZ
ABC
10.29213 0.33891 0.33094

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.219 0.000
N2 -0.022 1.379 0.000
N3 0.093 -1.121 0.000
H4 -0.249 -1.562 0.839
H5 -0.249 -1.562 -0.839

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.16051.34301.98421.9842
N21.16052.50273.06693.0669
N31.34302.50271.00731.0073
H41.98423.06691.00731.6771
H51.98423.06691.00731.6771

picture of cyanamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H4 114.423 C1 N3 H5 114.423
N2 C1 N3 177.110 H4 N3 H5 112.708
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.053      
2 N -0.096      
3 N -0.229      
4 H 0.189      
5 H 0.189      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.974 -4.407 0.000 4.514
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.408 1.926 0.001
y 1.926 -18.671 0.003
z 0.001 0.003 -15.164
Traceless
 xyz
x -1.491 1.926 0.001
y 1.926 -1.885 0.003
z 0.001 0.003 3.376
Polar
3z2-r26.751
x2-y20.263
xy1.926
xz0.001
yz0.003


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.349 0.003 -0.000
y 0.003 5.110 -0.001
z -0.000 -0.001 2.631


<r2> (average value of r2) Å2
<r2> 39.748
(<r2>)1/2 6.305

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ
 hartrees
Energy at 0K-148.741570
Energy at 298.15K 
HF Energy-148.546834
Nuclear repulsion energy59.520988
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=FULLultrafine/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 A1 3647 3484 71.19 111.18 0.11 0.20
2 A1 2318 2214 115.01 49.30 0.23 0.37
3 A1 1633 1560 47.46 8.68 0.55 0.71
4 A1 1122 1072 13.96 8.85 0.13 0.23
5 B1 523 499 0.13 1.04 0.75 0.86
6 B1 442i 422i 247.82 0.23 0.75 0.86
7 B2 3766 3598 96.40 40.99 0.75 0.86
8 B2 1144 1093 1.93 0.00 0.75 0.86
9 B2 404 386 0.03 2.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7056.8 cm-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 6742.1 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 B2PLYP=FULLultrafine/cc-pVTZ
ABC
11.22719 0.34076 0.33073

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.219
N2 0.000 0.000 1.381
N3 0.000 0.000 -1.108
H4 0.000 0.863 -1.614
H5 0.000 -0.863 -1.614

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.16181.32692.02602.0260
N21.16182.48873.11673.1167
N31.32692.48871.00051.0005
H42.02603.11671.00051.7262
H52.02603.11671.00051.7262

picture of cyanamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H4 120.388 C1 N3 H5 120.388
N2 C1 N3 180.000 H4 N3 H5 119.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.045      
2 N -0.112      
3 N -0.246      
4 H 0.202      
5 H 0.202      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -4.784 4.784
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.675 0.000 0.000
y 0.000 -14.909 0.000
z 0.000 0.000 -17.906
Traceless
 xyz
x -2.267 0.000 0.000
y 0.000 3.382 0.000
z 0.000 0.000 -1.115
Polar
3z2-r2-2.230
x2-y2-3.766
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.286 0.000 0.000
y 0.000 2.578 0.000
z 0.000 0.000 5.123


<r2> (average value of r2) Å2
<r2> 39.647
(<r2>)1/2 6.297