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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: wB97X-D/SDD

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/SDD
 hartrees
Energy at 0K-187.949872
Energy at 298.15K-187.953824
HF Energy-187.949872
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/SDD
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 26.91      
2 A 3669 3669 0.00      
3 A 2393 2393 0.00      
4 A 1691 1691 0.00      
5 A 1162 1162 6.01      
6 A 845 845 0.00      
7 A 531 531 0.00      
8 A 477 477 202.99      
9 A 426 426 233.68      
10 A 197 197 30.09      
11 B 3800 3800 26.79      
12 B 3674 3674 24.58      
13 B 1698 1698 84.78      
14 B 1445 1445 151.37      
15 B 1162 1162 5.97      
16 B 477 477 203.47      
17 B 426 426 234.97      
18 B 197 197 29.96      

Unscaled Zero Point Vibrational Energy (zpe) 14034.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14034.0 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 wB97X-D/SDD
ABC
5.62361 0.11772 0.11771

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.008 0.610 -0.008
C2 -0.008 -0.610 -0.008
N3 -0.008 1.980 -0.032
N4 0.008 -1.980 -0.032
H5 -0.427 2.474 0.749
H6 0.764 2.464 -0.476
H7 0.427 -2.474 0.749
H8 -0.764 -2.464 -0.476

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22081.37042.59082.05772.05563.20293.2040
C21.22082.59081.37043.20293.20402.05772.0556
N31.37042.59083.96091.01371.01384.54274.5298
N42.59081.37043.96094.54274.52981.01371.0138
H52.05773.20291.01374.54271.70825.02025.0980
H62.05563.20401.01384.52981.70825.09805.1593
H73.20292.05774.54271.01375.02025.09801.7082
H83.20402.05564.52981.01385.09805.15931.7082

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 178.224 C1 N3 H5 118.567
C1 N3 H6 118.356 C2 C1 N3 178.224
C2 N4 H7 118.567 C2 N4 H8 118.356
H5 N3 H6 114.820 H7 N4 H8 114.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.031      
2 C 0.031      
3 N -0.696      
4 N -0.696      
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 -0.007 0.007
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.904 -0.022 0.000
y -0.022 -10.354 0.000
z 0.000 0.000 -23.887
Traceless
 xyz
x -6.783 -0.022 0.000
y -0.022 13.541 0.000
z 0.000 0.000 -6.758
Polar
3z2-r2-13.516
x2-y2-13.550
xy-0.022
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.595 -0.002 0.000
y -0.002 9.003 0.000
z 0.000 0.000 2.596


<r2> (average value of r2) Å2
<r2> 98.146
(<r2>)1/2 9.907

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-187.949852
Energy at 298.15K-187.953780
HF Energy-187.949852
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/SDD
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 2393 2393 0.00      
3 A1 1687 1687 0.00      
4 A1 845 845 0.00      
5 B1 527 527 0.00      
6 B2 3674 3674 24.80      
7 B2 1694 1694 85.54      
8 B2 1445 1445 151.01      
9 E 3800 3800 26.99      
9 E 3800 3800 26.99      
10 E 1159 1159 5.89      
10 E 1159 1159 5.89      
11 E 475 475 179.74      
11 E 475 475 179.74      
12 E 421 421 257.35      
12 E 421 421 257.35      
13 E 194 194 30.41      
13 E 194 194 30.41      

Unscaled Zero Point Vibrational Energy (zpe) 14016.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14016.2 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 wB97X-D/SDD
ABC
5.61991 0.11772 0.11772

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

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
C11.22401.35082.57482.05872.05873.21133.2113
C21.22402.57481.35083.21133.21132.05872.0587
N31.35082.57483.92561.00651.00654.52704.5270
N42.57481.35083.92564.52704.52701.00651.0065
H52.05873.21131.00654.52701.72525.11035.1103
H62.05873.21131.00654.52701.72525.11035.1103
H73.21132.05874.52701.00655.11035.11031.7252
H83.21132.05874.52701.00655.11035.11031.7252

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 121.011
C1 N3 H6 121.011 C2 C1 N3 180.000
C2 N4 H7 121.011 C2 N4 H8 121.011
H5 N3 H6 117.978 H7 N4 H8 117.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.031      
2 C 0.031      
3 N -0.696      
4 N -0.696      
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 -10.369
Traceless
 xyz
x -6.762 0.000 0.000
y 0.000 -6.762 0.000
z 0.000 0.000 13.524
Polar
3z2-r227.048
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 2.595 0.000 0.000
y 0.000 2.595 0.000
z 0.000 0.000 8.998


<r2> (average value of r2) Å2
<r2> 98.141
(<r2>)1/2 9.907