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All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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/6-31G*
 hartrees
Energy at 0K-148.638599
Energy at 298.15K 
HF Energy-148.485107
Nuclear repulsion energy58.919864
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/6-31G*
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' 3568 3385 39.04 111.55 0.12 0.21
2 A' 2319 2200 70.91 38.34 0.30 0.46
3 A' 1682 1596 46.60 10.62 0.59 0.74
4 A' 1091 1035 6.00 7.09 0.22 0.36
5 A' 641 608 263.42 5.11 0.45 0.62
6 A' 478 454 28.92 1.41 0.70 0.83
7 A" 3666 3478 51.98 58.51 0.75 0.86
8 A" 1225 1162 0.21 1.20 0.75 0.86
9 A" 405 384 0.36 3.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7537.7 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 7151.1 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/6-31G*
ABC
10.15158 0.33399 0.32630

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.218 0.000
N2 -0.035 1.390 0.000
N3 0.105 -1.128 0.000
H4 -0.245 -1.571 0.841
H5 -0.245 -1.571 -0.841

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.17201.35061.99241.9924
N21.17202.52183.08533.0853
N31.35062.52181.01281.0128
H41.99243.08531.01281.6815
H51.99243.08531.01281.6815

picture of cyanamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H4 114.162 C1 N3 H5 114.162
N2 C1 N3 177.249 H4 N3 H5 112.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.440      
2 N -0.413      
3 N -0.776      
4 H 0.375      
5 H 0.375      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.156 -4.300 0.000 4.453
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.170 2.221 0.001
y 2.221 -18.331 0.004
z 0.001 0.004 -14.832
Traceless
 xyz
x -1.589 2.221 0.001
y 2.221 -1.830 0.004
z 0.001 0.004 3.419
Polar
3z2-r26.838
x2-y20.160
xy2.221
xz0.001
yz0.004


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.599 -0.009 -0.000
y -0.009 4.750 -0.001
z -0.000 -0.001 2.090


<r2> (average value of r2) Å2
<r2> 39.961
(<r2>)1/2 6.321

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-148.636761
Energy at 298.15K 
HF Energy-148.483647
Nuclear repulsion energy59.094956
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/6-31G*
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 3650 3463 74.11 102.01 0.13 0.23
2 A1 2327 2207 101.17 37.94 0.29 0.45
3 A1 1658 1573 56.48 9.86 0.59 0.74
4 A1 1131 1073 11.10 8.36 0.22 0.36
5 B1 513 487 0.69 1.19 0.75 0.86
6 B1 472i 447i 348.58 0.38 0.75 0.86
7 B2 3767 3574 91.13 50.29 0.75 0.86
8 B2 1154 1095 4.80 0.02 0.75 0.86
9 B2 404 384 0.05 3.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7066.3 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 6703.8 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=FULLultrafine/6-31G*
ABC
11.13929 0.33585 0.32602

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

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 1.392
N3 0.000 0.000 -1.115
H4 0.000 0.866 -1.626
H5 0.000 -0.866 -1.626

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.17341.33342.03842.0384
N21.17342.50683.14043.1404
N31.33342.50681.00631.0063
H42.03843.14041.00631.7330
H52.03843.14041.00631.7330

picture of cyanamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H4 120.563 C1 N3 H5 120.563
N2 C1 N3 180.000 H4 N3 H5 118.874
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.469      
2 N -0.415      
3 N -0.824      
4 H 0.385      
5 H 0.385      


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 -4.734 4.734
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.415 0.000 0.000
y 0.000 -14.507 0.000
z 0.000 0.000 -17.419
Traceless
 xyz
x -2.452 0.000 0.000
y 0.000 3.410 0.000
z 0.000 0.000 -0.958
Polar
3z2-r2-1.916
x2-y2-3.908
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.493 0.000 0.000
y 0.000 2.027 0.000
z 0.000 0.000 4.772


<r2> (average value of r2) Å2
<r2> 39.824
(<r2>)1/2 6.311