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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: wB97X-D/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-33.439352
Energy at 298.15K-33.443411
HF Energy-33.439352
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/CEP-121G*
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 3646 3646 12.73      
2 A 3552 3552 2.25      
3 A 2338 2338 0.59      
4 A 1691 1691 14.92      
5 A 1219 1219 0.04      
6 A 812 812 3.74      
7 A 601 601 155.37      
8 A 427 427 2.22      
9 A 407 407 29.54      
10 A 195 195 26.63      
11 B 3646 3646 12.65      
12 B 3554 3554 3.78      
13 B 1691 1691 39.14      
14 B 1346 1346 114.52      
15 B 1218 1218 0.07      
16 B 661 661 363.73      
17 B 425 425 21.24      
18 B 197 197 29.29      

Unscaled Zero Point Vibrational Energy (zpe) 13812.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13812.6 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 wB97X-D/CEP-121G*
ABC
5.08024 0.11786 0.11784

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.002 0.608 0.053
C2 -0.002 -0.608 0.053
N3 -0.002 1.969 -0.084
N4 0.002 -1.969 -0.084
H5 -0.337 2.479 0.726
H6 0.854 2.363 -0.457
H7 0.337 -2.479 0.726
H8 -0.854 -2.363 -0.457

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21511.36782.57972.01722.01683.17653.1333
C21.21512.57971.36783.17653.13332.01722.0168
N31.36782.57973.93711.01351.01364.53304.4304
N42.57971.36783.93714.53304.43041.01351.0136
H52.01723.17651.01354.53301.68215.00315.0111
H62.01683.13331.01364.43041.68215.01115.0253
H73.17652.01724.53301.01355.00315.01111.6821
H83.13332.01684.43041.01365.01115.02531.6821

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 174.268 C1 N3 H5 114.986
C1 N3 H6 114.934 C2 C1 N3 174.268
C2 N4 H7 114.986 C2 N4 H8 114.934
H5 N3 H6 112.151 H7 N4 H8 112.151
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.252      
2 C -0.252      
3 N -0.454      
4 N -0.454      
5 H 0.352      
6 H 0.354      
7 H 0.352      
8 H 0.354      


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 1.660 1.660
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.459 4.764 0.000
y 4.764 -13.538 0.000
z 0.000 0.000 -23.651
Traceless
 xyz
x -4.864 4.764 0.000
y 4.764 10.017 0.000
z 0.000 0.000 -5.152
Polar
3z2-r2-10.305
x2-y2-9.921
xy4.764
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.340 0.177 0.000
y 0.177 9.234 0.000
z 0.000 0.000 3.333


<r2> (average value of r2) Å2
<r2> 80.999
(<r2>)1/2 9.000

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at wB97X-D/CEP-121G*
 hartrees
Energy at 0K-33.436121
Energy at 298.15K 
HF Energy-33.436121
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/CEP-121G*
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 3606 3606 0.00      
2 A1 2304 2304 0.00      
3 A1 1654 1654 0.00      
4 A1 837 837 0.00      
5 B1 536 536 0.00      
6 B2 3610 3610 11.48      
7 B2 1663 1663 57.88      
8 B2 1407 1407 160.41      
9 E 3720 3720 24.94      
9 E 3720 3720 24.94      
10 E 1133 1133 1.63      
10 E 1133 1133 1.63      
11 E 439 439 0.18      
11 E 439 439 0.18      
12 E 151 151 39.93      
12 E 151 151 39.93      
13 E 432i 432i 287.34      
13 E 432i 432i 287.34      

Unscaled Zero Point Vibrational Energy (zpe) 12819.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12819.4 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/CEP-121G*
ABC
5.60406 0.11827 0.11827

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.610
C2 0.000 0.000 -0.610
N3 0.000 0.000 1.958
N4 0.000 0.000 -1.958
H5 0.000 0.864 2.478
H6 0.000 -0.864 2.478
H7 0.864 0.000 -2.478
H8 -0.864 0.000 -2.478

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22041.34752.56802.05772.05773.20663.2066
C21.22042.56801.34753.20663.20662.05772.0577
N31.34752.56803.91551.00831.00834.51894.5189
N42.56801.34753.91554.51894.51891.00831.0083
H52.05773.20661.00834.51891.72765.10405.1040
H62.05773.20661.00834.51891.72765.10405.1040
H73.20662.05774.51891.00835.10405.10401.7276
H83.20662.05774.51891.00835.10405.10401.7276

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 121.051
C1 N3 H6 121.051 C2 C1 N3 180.000
C2 N4 H7 121.051 C2 N4 H8 121.051
H5 N3 H6 117.899 H7 N4 H8 117.899
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.247      
2 C -0.247      
3 N -0.474      
4 N -0.474      
5 H 0.361      
6 H 0.361      
7 H 0.361      
8 H 0.361      


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 -23.756 0.000 0.000
y 0.000 -23.756 0.000
z 0.000 0.000 -10.061
Traceless
 xyz
x -6.847 0.000 0.000
y 0.000 -6.847 0.000
z 0.000 0.000 13.695
Polar
3z2-r227.389
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 3.185 0.000 0.000
y 0.000 3.185 0.000
z 0.000 0.000 9.506


<r2> (average value of r2) Å2
<r2> 80.836
(<r2>)1/2 8.991