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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: M06-2X/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
1 2 no D2D 1A1

Conformer 1 (C2)

Jump to S1C2
Energy calculated at M06-2X/6-31G
 hartrees
Energy at 0K-187.903177
Energy at 298.15K-187.907215
HF Energy-187.903177
Nuclear repulsion energy101.947377
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/6-31G
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 3760 3760 30.93      
2 A 3642 3642 0.00      
3 A 2428 2428 0.00      
4 A 1703 1703 0.00      
5 A 1188 1188 7.43      
6 A 862 862 0.00      
7 A 513 513 2.22      
8 A 511 511 147.09      
9 A 408 408 319.09      
10 A 218 218 34.89      
11 B 3760 3760 30.83      
12 B 3647 3647 30.89      
13 B 1711 1711 79.03      
14 B 1460 1460 131.41      
15 B 1188 1188 7.42      
16 B 511 511 149.73      
17 B 408 408 320.06      
18 B 218 218 34.72      

Unscaled Zero Point Vibrational Energy (zpe) 14066.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14066.6 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/6-31G
ABC
5.66446 0.11892 0.11892

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.024 0.607 -0.035
C2 -0.024 -0.607 -0.035
N3 0.024 1.971 -0.016
N4 -0.024 -1.971 -0.016
H5 -0.393 2.451 0.773
H6 0.792 2.465 -0.454
H7 0.393 -2.451 0.773
H8 -0.792 -2.465 -0.454

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21401.36492.57832.05622.05433.18393.2055
C21.21402.57831.36493.18393.20552.05622.0543
N31.36492.57833.94291.01281.01304.50724.5319
N42.57831.36493.94294.50724.53191.01281.0130
H52.05623.18391.01284.50721.70564.96445.0826
H62.05433.20551.01304.53191.70565.08265.1782
H73.18392.05624.50721.01284.96445.08261.7056
H83.20552.05434.53191.01305.08265.17821.7056

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 177.638 C1 N3 H5 118.974
C1 N3 H6 118.773 C2 C1 N3 177.638
C2 N4 H7 118.974 C2 N4 H8 118.773
H5 N3 H6 114.698 H7 N4 H8 114.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.114      
2 C 0.114      
3 N -0.804      
4 N -0.804      
5 H 0.345      
6 H 0.345      
7 H 0.345      
8 H 0.345      


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 -0.004 0.004
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.593 0.000 0.000
y 0.000 -10.724 0.000
z 0.000 0.000 -23.583
Traceless
 xyz
x -6.440 0.000 0.000
y 0.000 12.864 0.000
z 0.000 0.000 -6.424
Polar
3z2-r2-12.848
x2-y2-12.869
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.201 -0.001 0.000
y -0.001 8.684 0.000
z 0.000 0.000 2.203


<r2> (average value of r2) Å2
<r2> 97.280
(<r2>)1/2 9.863

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at M06-2X/6-31G
 hartrees
Energy at 0K-187.903173
Energy at 298.15K-187.907242
HF Energy-187.903173
Nuclear repulsion energy101.944807
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/6-31G
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 3646 3646 0.00      
2 A1 2428 2428 0.00      
3 A1 1705 1705 0.00      
4 A1 862 862 0.00      
5 B1 518 518 0.00      
6 B2 3651 3651 29.96      
7 B2 1712 1712 79.70      
8 B2 1459 1459 132.10      
9 E 3763 3763 30.75      
9 E 3763 3763 30.75      
10 E 1190 1190 7.41      
10 E 1190 1190 7.41      
11 E 514 514 184.55      
11 E 514 514 184.55      
12 E 422 422 286.49      
12 E 422 422 286.49      
13 E 216 216 32.08      
13 E 216 216 32.08      

Unscaled Zero Point Vibrational Energy (zpe) 14094.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14094.5 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 M06-2X/6-31G
ABC
5.66173 0.11891 0.11891

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.608
C2 0.000 0.000 -0.608
N3 0.000 0.000 1.952
N4 0.000 0.000 -1.952
H5 0.000 0.859 2.474
H6 0.000 -0.859 2.474
H7 0.859 0.000 -2.474
H8 -0.859 0.000 -2.474

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21651.34382.56032.05432.05433.20003.2000
C21.21652.56031.34383.20003.20002.05432.0543
N31.34382.56033.90411.00561.00564.50894.5089
N42.56031.34383.90414.50894.50891.00561.0056
H52.05433.20001.00564.50891.71885.09545.0954
H62.05433.20001.00564.50891.71885.09545.0954
H73.20002.05434.50891.00565.09545.09541.7188
H83.20002.05434.50891.00565.09545.09541.7188

picture of Diaminoacetylene state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 180.000 C1 N3 H5 121.281
C1 N3 H6 121.281 C2 C1 N3 180.000
C2 N4 H7 121.281 C2 N4 H8 121.281
H5 N3 H6 117.437 H7 N4 H8 117.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.114      
2 C 0.114      
3 N -0.804      
4 N -0.804      
5 H 0.345      
6 H 0.345      
7 H 0.345      
8 H 0.345      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.587 0.000 0.000
y 0.000 -23.587 0.000
z 0.000 0.000 -10.731
Traceless
 xyz
x -6.428 0.000 0.000
y 0.000 -6.428 0.000
z 0.000 0.000 12.855
Polar
3z2-r225.711
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.202 0.000 0.000
y 0.000 2.202 0.000
z 0.000 0.000 8.665


<r2> (average value of r2) Å2
<r2> 97.282
(<r2>)1/2 9.863