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All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-148.654646
Energy at 298.15K 
HF Energy-148.500434
Nuclear repulsion energy58.802170
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-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' 3541 3393 33.00 118.94 0.11 0.19
2 A' 2307 2210 67.34 39.13 0.28 0.43
3 A' 1625 1557 33.20 10.07 0.59 0.74
4 A' 1079 1034 5.47 7.43 0.19 0.32
5 A' 692 663 200.18 4.62 0.49 0.66
6 A' 475 455 19.67 1.54 0.66 0.79
7 A" 3637 3485 49.79 59.63 0.75 0.86
8 A" 1218 1167 0.15 0.93 0.75 0.86
9 A" 401 384 0.13 2.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7486.0 cm-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 7173.1 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-pVDZ
ABC
9.86088 0.33293 0.32578

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.218 0.000
N2 -0.031 1.391 0.000
N3 0.112 -1.133 0.000
H4 -0.284 -1.556 0.837
H5 -0.284 -1.556 -0.837

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.17341.35551.98161.9816
N21.17342.52803.07363.0736
N31.35552.52801.01801.0180
H41.98163.07361.01801.6733
H51.98163.07361.01801.6733

picture of cyanamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H4 112.432 C1 N3 H5 112.432
N2 C1 N3 176.765 H4 N3 H5 110.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.019      
2 N -0.133      
3 N -0.131      
4 H 0.141      
5 H 0.141      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.126 -4.175 0.000 4.324
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.992 2.163 0.001
y 2.163 -18.332 0.004
z 0.001 0.004 -15.079
Traceless
 xyz
x -1.287 2.163 0.001
y 2.163 -1.796 0.004
z 0.001 0.004 3.083
Polar
3z2-r26.166
x2-y20.340
xy2.163
xz0.001
yz0.004


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.788 0.031 -0.001
y 0.031 4.718 -0.001
z -0.001 -0.001 2.196


<r2> (average value of r2) Å2
<r2> 40.013
(<r2>)1/2 6.326

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ
 hartrees
Energy at 0K-148.651879
Energy at 298.15K 
HF Energy-148.498270
Nuclear repulsion energy59.018259
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-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 A1 3635 3483 70.43 106.16 0.13 0.22
2 A1 2316 2219 101.90 39.00 0.27 0.42
3 A1 1592 1526 42.73 10.02 0.61 0.76
4 A1 1124 1077 10.81 9.09 0.20 0.33
5 B1 509 488 0.00 1.08 0.75 0.86
6 B1 513i 491i 261.16 0.67 0.75 0.86
7 B2 3767 3610 99.41 50.20 0.75 0.86
8 B2 1126 1079 1.78 0.00 0.75 0.86
9 B2 395 378 0.25 2.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6975.7 cm-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 6684.2 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 B2PLYP=FULLultrafine/cc-pVDZ
ABC
11.01995 0.33524 0.32534

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.218
N2 0.000 0.000 1.393
N3 0.000 0.000 -1.116
H4 0.000 0.871 -1.625
H5 0.000 -0.871 -1.625

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.17511.33462.03902.0390
N21.17512.50973.14183.1418
N31.33462.50971.00891.0089
H42.03903.14181.00891.7423
H52.03903.14181.00891.7423

picture of cyanamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H4 120.294 C1 N3 H5 120.294
N2 C1 N3 180.000 H4 N3 H5 119.413
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.001      
2 N -0.142      
3 N -0.144      
4 H 0.143      
5 H 0.143      


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 -4.659 4.659
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.296 0.000 0.000
y 0.000 -14.722 0.000
z 0.000 0.000 -17.330
Traceless
 xyz
x -2.271 0.000 0.000
y 0.000 3.091 0.000
z 0.000 0.000 -0.821
Polar
3z2-r2-1.642
x2-y2-3.575
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.662 0.000 0.000
y 0.000 2.144 0.000
z 0.000 0.000 4.743


<r2> (average value of r2) Å2
<r2> 39.882
(<r2>)1/2 6.315