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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G
 hartrees
Energy at 0K-187.764256
Energy at 298.15K-187.768266
HF Energy-187.764256
Nuclear repulsion energy102.054145
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 PBE1PBE/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 3741 3576 20.96      
2 A 3629 3469 0.00      
3 A 2405 2299 0.00      
4 A 1713 1638 0.00      
5 A 1193 1141 7.38      
6 A 863 825 0.00      
7 A 548 524 0.00      
8 A 500 478 263.23      
9 A 425 406 192.00      
10 A 193 184 29.68      
11 B 3741 3576 20.96      
12 B 3636 3476 10.92      
13 B 1722 1646 56.54      
14 B 1474 1409 123.41      
15 B 1193 1141 7.38      
16 B 500 478 263.23      
17 B 425 406 192.00      
18 B 193 184 29.68      

Unscaled Zero Point Vibrational Energy (zpe) 14047.8 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 13428.3 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 PBE1PBE/6-31G
ABC
5.68612 0.11917 0.11917

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/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 2.456 0.764
H6 0.794 2.457 -0.459
H7 0.391 -2.456 0.764
H8 -0.794 -2.457 -0.459

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21811.35982.57752.05102.04913.18603.2016
C21.21812.57751.35983.18603.20162.05102.0491
N31.35982.57753.93721.01261.01284.50854.5211
N42.57751.35983.93724.50854.52111.01261.0128
H52.05103.18601.01264.50851.70304.97315.0786
H62.04913.20161.01284.52111.70305.07865.1637
H73.18602.05104.50851.01264.97315.07861.7030
H83.20162.04914.52111.01285.07865.16371.7030

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 177.900 C1 N3 H5 118.932
C1 N3 H6 118.727 C2 C1 N3 177.900
C2 N4 H7 118.932 C2 N4 H8 118.727
H5 N3 H6 114.461 H7 N4 H8 114.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.164      
2 C 0.164      
3 N -0.851      
4 N -0.851      
5 H 0.344      
6 H 0.344      
7 H 0.344      
8 H 0.344      


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 -23.515 0.001 0.000
y 0.001 -10.341 0.000
z 0.000 0.000 -23.515
Traceless
 xyz
x -6.587 0.001 0.000
y 0.001 13.174 0.000
z 0.000 0.000 -6.587
Polar
3z2-r2-13.174
x2-y2-13.174
xy0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.212 0.000 0.000
y 0.000 8.930 0.000
z 0.000 0.000 2.212


<r2> (average value of r2) Å2
<r2> 97.007
(<r2>)1/2 9.849

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at PBE1PBE/6-31G
 hartrees
Energy at 0K-187.764248
Energy at 298.15K-187.768252
HF Energy-187.764248
Nuclear repulsion energy102.049489
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 PBE1PBE/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 3630 3469 0.00      
2 A1 2405 2299 0.00      
3 A1 1713 1637 0.00      
4 A1 863 825 0.00      
5 B1 546 522 0.00      
6 B2 3636 3476 10.95      
7 B2 1721 1645 56.52      
8 B2 1473 1408 123.45      
9 E 3741 3576 20.97      
9 E 3741 3576 20.97      
10 E 1193 1140 7.35      
10 E 1193 1140 7.35      
11 E 500 478 262.66      
11 E 500 478 262.66      
12 E 425 406 192.58      
12 E 425 406 192.58      
13 E 192 183 29.71      
13 E 192 183 29.71      

Unscaled Zero Point Vibrational Energy (zpe) 14043.3 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 13424.0 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 PBE1PBE/6-31G
ABC
5.68587 0.11916 0.11916

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/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 1.949
N4 0.000 0.000 -1.949
H5 0.000 0.858 2.474
H6 0.000 -0.858 2.474
H7 0.858 0.000 -2.474
H8 -0.858 0.000 -2.474

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22151.33802.55952.05122.05123.20183.2018
C21.22152.55951.33803.20183.20182.05122.0512
N31.33802.55953.89761.00571.00574.50524.5052
N42.55951.33803.89764.50524.50521.00571.0057
H52.05123.20181.00574.50521.71525.09465.0946
H62.05123.20181.00574.50521.71525.09465.0946
H73.20182.05124.50521.00575.09465.09461.7152
H83.20182.05124.50521.00575.09465.09461.7152

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 121.487
C1 N3 H6 121.487 C2 C1 N3 180.000
C2 N4 H7 121.487 C2 N4 H8 121.487
H5 N3 H6 117.026 H7 N4 H8 117.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.164      
2 C 0.164      
3 N -0.851      
4 N -0.851      
5 H 0.344      
6 H 0.344      
7 H 0.344      
8 H 0.344      


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 -23.515 0.000 0.000
y 0.000 -23.515 0.000
z 0.000 0.000 -10.341
Traceless
 xyz
x -6.587 0.000 0.000
y 0.000 -6.587 0.000
z 0.000 0.000 13.174
Polar
3z2-r226.348
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 2.212 0.000 0.000
y 0.000 2.212 0.000
z 0.000 0.000 8.930


<r2> (average value of r2) Å2
<r2> 97.015
(<r2>)1/2 9.850