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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: wB97X-D/LANL2DZ

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 wB97X-D/LANL2DZ
 hartrees
Energy at 0K-187.949699
Energy at 298.15K-187.953654
HF Energy-187.949699
Nuclear repulsion energy 
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 wB97X-D/LANL2DZ
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 3800 3800 26.95      
2 A 3669 3669 0.00      
3 A 2394 2394 0.00      
4 A 1691 1691 0.00      
5 A 1162 1162 6.06      
6 A 846 846 0.00      
7 A 531 531 0.00      
8 A 478 478 220.15      
9 A 428 428 218.81      
10 A 196 196 30.30      
11 B 3800 3800 26.86      
12 B 3674 3674 24.74      
13 B 1698 1698 84.85      
14 B 1444 1444 151.46      
15 B 1162 1162 6.04      
16 B 478 478 220.51      
17 B 428 428 219.73      
18 B 196 196 30.21      

Unscaled Zero Point Vibrational Energy (zpe) 14038.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14038.4 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 wB97X-D/LANL2DZ
ABC
5.62415 0.11772 0.11772

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.008 0.610 -0.009
C2 -0.008 -0.610 -0.009
N3 -0.008 1.980 -0.032
N4 0.008 -1.980 -0.032
H5 -0.427 2.473 0.749
H6 0.764 2.464 -0.475
H7 0.427 -2.473 0.749
H8 -0.764 -2.464 -0.475

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22101.37032.59102.05782.05563.20303.2045
C21.22102.59101.37033.20303.20452.05782.0556
N31.37032.59103.96091.01361.01374.54264.5304
N42.59101.37033.96094.54264.53041.01361.0137
H52.05783.20301.01364.54261.70825.02005.0984
H62.05563.20451.01374.53041.70825.09845.1601
H73.20302.05784.54261.01365.02005.09841.7082
H83.20452.05564.53041.01375.09845.16011.7082

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 178.226 C1 N3 H5 118.583
C1 N3 H6 118.371 C2 C1 N3 178.226
C2 N4 H7 118.583 C2 N4 H8 118.371
H5 N3 H6 114.823 H7 N4 H8 114.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.032      
2 C 0.032      
3 N -0.698      
4 N -0.698      
5 H 0.333      
6 H 0.333      
7 H 0.333      
8 H 0.333      


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 -0.006 0.006
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.902 -0.018 0.000
y -0.018 -10.346 0.000
z 0.000 0.000 -23.890
Traceless
 xyz
x -6.784 -0.018 0.000
y -0.018 13.550 0.000
z 0.000 0.000 -6.766
Polar
3z2-r2-13.532
x2-y2-13.556
xy-0.018
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.570 -0.002 0.000
y -0.002 9.000 0.000
z 0.000 0.000 2.571


<r2> (average value of r2) Å2
<r2> 98.139
(<r2>)1/2 9.907

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at wB97X-D/LANL2DZ
 hartrees
Energy at 0K-187.949679
Energy at 298.15K-187.953611
HF Energy-187.949679
Nuclear repulsion energy 
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 wB97X-D/LANL2DZ
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 3669 3669 0.00      
2 A1 2394 2394 0.00      
3 A1 1687 1687 0.00      
4 A1 846 846 0.00      
5 B1 527 527 0.00      
6 B2 3674 3674 24.95      
7 B2 1694 1694 85.60      
8 B2 1444 1444 151.10      
9 E 3800 3800 27.04      
9 E 3800 3800 27.04      
10 E 1159 1159 5.96      
10 E 1159 1159 5.96      
11 E 477 477 196.14      
11 E 477 477 196.14      
12 E 423 423 243.01      
12 E 423 423 243.01      
13 E 193 193 30.62      
13 E 193 193 30.62      

Unscaled Zero Point Vibrational Energy (zpe) 14020.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14020.7 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 wB97X-D/LANL2DZ
ABC
5.62048 0.11772 0.11772

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.612
C2 0.000 0.000 -0.612
N3 0.000 0.000 1.963
N4 0.000 0.000 -1.963
H5 0.000 0.863 2.481
H6 0.000 -0.863 2.481
H7 0.863 0.000 -2.481
H8 -0.863 0.000 -2.481

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22411.35072.57482.05862.05863.21133.2113
C21.22412.57481.35073.21133.21132.05862.0586
N31.35072.57483.92541.00641.00644.52694.5269
N42.57481.35073.92544.52694.52691.00641.0064
H52.05863.21131.00644.52691.72515.11035.1103
H62.05863.21131.00644.52691.72515.11035.1103
H73.21132.05864.52691.00645.11035.11031.7251
H83.21132.05864.52691.00645.11035.11031.7251

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 121.014
C1 N3 H6 121.014 C2 C1 N3 180.000
C2 N4 H7 121.014 C2 N4 H8 121.014
H5 N3 H6 117.973 H7 N4 H8 117.973
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.032      
2 C 0.032      
3 N -0.698      
4 N -0.698      
5 H 0.333      
6 H 0.333      
7 H 0.333      
8 H 0.333      


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 -23.893 0.000 0.000
y 0.000 -23.893 0.000
z 0.000 0.000 -10.361
Traceless
 xyz
x -6.766 0.000 0.000
y 0.000 -6.766 0.000
z 0.000 0.000 13.533
Polar
3z2-r227.065
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 2.571 0.000 0.000
y 0.000 2.571 0.000
z 0.000 0.000 8.995


<r2> (average value of r2) Å2
<r2> 98.135
(<r2>)1/2 9.906