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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G
 hartrees
Energy at 0K-187.780336
Energy at 298.15K-187.784344
HF Energy-187.780336
Nuclear repulsion energy102.067990
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 HSEh1PBE/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 3736 3574 19.64      
2 A 3625 3468 0.00      
3 A 2403 2299 0.00      
4 A 1714 1639 0.00      
5 A 1193 1141 7.39      
6 A 863 825 0.00      
7 A 548 524 0.00      
8 A 500 479 260.02      
9 A 425 406 192.98      
10 A 193 184 29.69      
11 B 3736 3574 19.64      
12 B 3632 3474 9.21      
13 B 1722 1647 54.19      
14 B 1472 1408 123.02      
15 B 1193 1141 7.39      
16 B 500 479 260.01      
17 B 425 406 192.97      
18 B 193 184 29.69      

Unscaled Zero Point Vibrational Energy (zpe) 14036.1 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 13427.0 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 HSEh1PBE/6-31G
ABC
5.68970 0.11921 0.11921

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.022 0.609 -0.026
C2 -0.022 -0.609 -0.026
N3 0.022 1.968 -0.021
N4 -0.022 -1.968 -0.021
H5 -0.391 2.455 0.764
H6 0.794 2.457 -0.459
H7 0.391 -2.455 0.764
H8 -0.794 -2.457 -0.459

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21791.35962.57712.05102.04913.18573.2015
C21.21792.57711.35963.18573.20152.05102.0491
N31.35962.57713.93661.01251.01274.50794.5208
N42.57711.35963.93664.50794.52081.01251.0127
H52.05103.18571.01254.50791.70274.97265.0783
H62.04913.20151.01274.52081.70275.07835.1637
H73.18572.05104.50791.01254.97265.07831.7027
H83.20152.04914.52081.01275.07835.16371.7027

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 177.894 C1 N3 H5 118.953
C1 N3 H6 118.748 C2 C1 N3 177.894
C2 N4 H7 118.953 C2 N4 H8 118.748
H5 N3 H6 114.436 H7 N4 H8 114.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.158      
2 C 0.158      
3 N -0.841      
4 N -0.841      
5 H 0.341      
6 H 0.341      
7 H 0.341      
8 H 0.341      


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 -23.502 0.001 0.000
y 0.001 -10.357 0.000
z 0.000 0.000 -23.502
Traceless
 xyz
x -6.573 0.001 0.000
y 0.001 13.145 0.000
z 0.000 0.000 -6.573
Polar
3z2-r2-13.145
x2-y2-13.145
xy0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.214 0.000 0.000
y 0.000 8.953 0.000
z 0.000 0.000 2.214


<r2> (average value of r2) Å2
<r2> 96.983
(<r2>)1/2 9.848

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G
 hartrees
Energy at 0K-187.780326
Energy at 298.15K-187.784329
HF Energy-187.780326
Nuclear repulsion energy102.063431
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 HSEh1PBE/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 3625 3468 0.00      
2 A1 2403 2299 0.00      
3 A1 1713 1639 0.00      
4 A1 863 825 0.00      
5 B1 547 523 0.00      
6 B2 3632 3474 9.21      
7 B2 1721 1647 54.19      
8 B2 1472 1408 123.13      
9 E 3736 3574 19.64      
9 E 3736 3574 19.64      
10 E 1192 1141 7.36      
10 E 1192 1141 7.36      
11 E 500 479 259.84      
11 E 500 479 259.84      
12 E 425 406 193.25      
12 E 425 406 193.25      
13 E 191 183 29.68      
13 E 191 183 29.68      

Unscaled Zero Point Vibrational Energy (zpe) 14031.6 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 13422.7 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 HSEh1PBE/6-31G
ABC
5.68942 0.11919 0.11919

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.611
C2 0.000 0.000 -0.611
N3 0.000 0.000 1.948
N4 0.000 0.000 -1.948
H5 0.000 0.857 2.474
H6 0.000 -0.857 2.474
H7 0.857 0.000 -2.474
H8 -0.857 0.000 -2.474

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22131.33782.55912.05122.05123.20173.2017
C21.22132.55911.33783.20173.20172.05122.0512
N31.33782.55913.89691.00561.00564.50494.5049
N42.55911.33783.89694.50494.50491.00561.0056
H52.05123.20171.00564.50491.71465.09465.0946
H62.05123.20171.00564.50491.71465.09465.0946
H73.20172.05124.50491.00565.09465.09461.7146
H83.20172.05124.50491.00565.09465.09461.7146

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 121.514
C1 N3 H6 121.514 C2 C1 N3 180.000
C2 N4 H7 121.514 C2 N4 H8 121.514
H5 N3 H6 116.972 H7 N4 H8 116.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.158      
2 C 0.158      
3 N -0.841      
4 N -0.841      
5 H 0.341      
6 H 0.341      
7 H 0.341      
8 H 0.341      


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 -23.502 0.000 0.000
y 0.000 -23.502 0.000
z 0.000 0.000 -10.357
Traceless
 xyz
x -6.573 0.000 0.000
y 0.000 -6.573 0.000
z 0.000 0.000 13.145
Polar
3z2-r226.291
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 2.215 0.000 0.000
y 0.000 2.215 0.000
z 0.000 0.000 8.953


<r2> (average value of r2) Å2
<r2> 96.991
(<r2>)1/2 9.848