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All results from a given calculation for NH2CN (cyanamide)

using model chemistry: M06-2X/6-311+G(3df,2p)

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 M06-2X/6-311+G(3df,2p)
 hartrees
Energy at 0K-148.781848
Energy at 298.15K 
HF Energy-148.781848
Nuclear repulsion energy59.571807
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 M06-2X/6-311+G(3df,2p)
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' 3584 3584 53.37 123.03 0.08 0.15
2 A' 2418 2418 121.02 69.82 0.18 0.30
3 A' 1625 1625 43.34 6.12 0.61 0.76
4 A' 1109 1109 9.57 8.39 0.06 0.11
5 A' 599 599 157.96 1.59 0.73 0.85
6 A' 499 499 70.77 1.05 0.53 0.69
7 A" 3679 3679 80.02 40.58 0.75 0.86
8 A" 1196 1196 0.10 0.14 0.75 0.86
9 A" 427 427 0.62 1.88 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7567.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7567.0 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 M06-2X/6-311+G(3df,2p)
ABC
10.26119 0.34172 0.33349

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.223 0.000
N2 -0.034 1.372 0.000
N3 0.100 -1.116 0.000
H4 -0.232 -1.562 0.842
H5 -0.232 -1.562 -0.842

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.14921.34271.98751.9875
N21.14922.49123.05883.0588
N31.34272.49121.00941.0094
H41.98753.05881.00941.6846
H51.98753.05881.00941.6846

picture of cyanamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H4 114.600 C1 N3 H5 114.600
N2 C1 N3 177.419 H4 N3 H5 113.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.401      
2 N -1.084      
3 N -0.842      
4 H 0.262      
5 H 0.262      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.908 -4.438 0.000 4.530
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.707 1.927 0.000
y 1.927 -18.758 0.000
z 0.000 0.000 -15.249
Traceless
 xyz
x -1.704 1.927 0.000
y 1.927 -1.780 0.000
z 0.000 0.000 3.484
Polar
3z2-r26.968
x2-y20.051
xy1.927
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.903 -0.044 0.000
y -0.044 5.459 0.000
z 0.000 0.000 3.016


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

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at M06-2X/6-311+G(3df,2p)
 hartrees
Energy at 0K-148.780550
Energy at 298.15K 
HF Energy-148.780550
Nuclear repulsion energy59.728627
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 M06-2X/6-311+G(3df,2p)
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 3646 3646 82.19 119.92 0.09 0.16
2 A1 2414 2414 158.10 72.69 0.18 0.31
3 A1 1609 1609 52.34 7.38 0.61 0.76
4 A1 1144 1144 14.72 9.20 0.06 0.11
5 B1 544 544 0.58 0.99 0.75 0.86
6 B1 410i 410i 241.16 0.07 0.75 0.86
7 B2 3767 3767 114.08 36.36 0.75 0.86
8 B2 1135 1135 2.32 0.00 0.75 0.86
9 B2 424 424 0.01 1.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7136.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7136.7 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 M06-2X/6-311+G(3df,2p)
ABC
11.15551 0.34344 0.33319

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.223
N2 0.000 0.000 1.374
N3 0.000 0.000 -1.104
H4 0.000 0.866 -1.611
H5 0.000 -0.866 -1.611

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.15081.32722.02812.0281
N21.15082.47803.10783.1078
N31.32722.47801.00331.0033
H42.02813.10781.00331.7317
H52.02813.10781.00331.7317

picture of cyanamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H4 120.341 C1 N3 H5 120.341
N2 C1 N3 180.000 H4 N3 H5 119.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.412      
2 N -1.085      
3 N -0.821      
4 H 0.247      
5 H 0.247      


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 -4.779 4.779
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.970 0.000 0.000
y 0.000 -15.005 0.000
z 0.000 0.000 -18.090
Traceless
 xyz
x -2.422 0.000 0.000
y 0.000 3.525 0.000
z 0.000 0.000 -1.102
Polar
3z2-r2-2.204
x2-y2-3.965
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.893 0.000 0.000
y 0.000 2.976 0.000
z 0.000 0.000 5.530


<r2> (average value of r2) Å2
<r2> 39.573
(<r2>)1/2 6.291