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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2 1A
1 2 yes D2D 1A1

Conformer 1 (C2)

Jump to S1C2
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-186.836709
Energy at 298.15K-186.840901
HF Energy-186.836709
Nuclear repulsion energy102.354740
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 HF/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 3994 3594 45.71      
2 A 3855 3469 0.00      
3 A 2505 2254 0.00      
4 A 1818 1636 0.00      
5 A 1264 1138 3.07      
6 A 877 790 0.00      
7 A 555 500 60.42      
8 A 520 468 0.00      
9 A 404 364 434.59      
10 A 247 222 29.65      
11 B 3994 3594 45.71      
12 B 3856 3470 55.13      
13 B 1823 1641 95.19      
14 B 1480 1332 157.41      
15 B 1264 1138 3.07      
16 B 555 500 60.42      
17 B 404 364 434.57      
18 B 247 222 29.65      

Unscaled Zero Point Vibrational Energy (zpe) 14830.8 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 13346.2 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 HF/LANL2DZ
ABC
5.77450 0.11953 0.11953

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.005 0.600 -0.001
C2 -0.005 -0.600 -0.001
N3 -0.005 1.968 -0.034
N4 0.005 -1.968 -0.034
H5 -0.424 2.466 0.724
H6 0.752 2.441 -0.483
H7 0.424 -2.466 0.724
H8 -0.752 -2.441 -0.483

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.20061.36852.56892.04692.04473.17863.1713
C21.20062.56891.36853.17863.17132.04692.0447
N31.36852.56893.93680.99890.99894.51924.4951
N42.56891.36853.93684.51924.49510.99890.9989
H52.04693.17860.99894.51921.68535.00485.0642
H62.04473.17130.99894.49511.68535.06425.1090
H73.17862.04694.51920.99895.00485.06421.6853
H83.17132.04474.49510.99895.06425.10901.6853

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 178.366 C1 N3 H5 118.851
C1 N3 H6 118.625 C2 C1 N3 178.366
C2 N4 H7 118.851 C2 N4 H8 118.625
H5 N3 H6 115.045 H7 N4 H8 115.045
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.087      
2 C 0.087      
3 N -0.803      
4 N -0.803      
5 H 0.358      
6 H 0.358      
7 H 0.358      
8 H 0.358      


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 -24.380 0.001 0.000
y 0.001 -11.901 0.000
z 0.000 0.000 -24.381
Traceless
 xyz
x -6.240 0.001 0.000
y 0.001 12.479 0.000
z 0.000 0.000 -6.240
Polar
3z2-r2-12.480
x2-y2-12.479
xy0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.495 -0.000 0.000
y -0.000 8.005 0.000
z 0.000 0.000 2.495


<r2> (average value of r2) Å2
<r2> 97.307
(<r2>)1/2 9.864

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-186.836709
Energy at 298.15K-186.840900
HF Energy-186.836709
Nuclear repulsion energy102.352793
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 HF/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 3855 3469 0.00      
2 A1 2505 2254 0.00      
3 A1 1818 1636 0.00      
4 A1 877 790 0.00      
5 B1 520 468 0.00      
6 B2 3857 3470 55.15      
7 B2 1823 1641 95.16      
8 B2 1480 1332 157.42      
9 E 3994 3594 45.70      
9 E 3994 3594 45.70      
10 E 1264 1138 3.07      
10 E 1264 1138 3.07      
11 E 555 500 60.22      
11 E 555 500 60.22      
12 E 404 363 434.78      
12 E 404 363 434.78      
13 E 247 222 29.65      
13 E 247 222 29.65      

Unscaled Zero Point Vibrational Energy (zpe) 14830.5 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 13346.0 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 HF/LANL2DZ
ABC
5.77514 0.11952 0.11952

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.602
C2 0.000 0.000 -0.602
N3 0.000 0.000 1.950
N4 0.000 0.000 -1.950
H5 0.000 0.851 2.460
H6 0.000 -0.851 2.460
H7 0.851 0.000 -2.460
H8 -0.851 0.000 -2.460

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.20381.34822.55192.04352.04353.17773.1777
C21.20382.55191.34823.17773.17772.04352.0435
N31.34822.55193.90010.99190.99194.49114.4911
N42.55191.34823.90014.49114.49110.99190.9919
H52.04353.17770.99194.49111.70195.06465.0646
H62.04353.17770.99194.49111.70195.06465.0646
H73.17772.04354.49110.99195.06465.06461.7019
H83.17772.04354.49110.99195.06465.06461.7019

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 120.922
C1 N3 H6 120.922 C2 C1 N3 180.000
C2 N4 H7 120.922 C2 N4 H8 120.922
H5 N3 H6 118.156 H7 N4 H8 118.156
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.087      
2 C 0.087      
3 N -0.803      
4 N -0.803      
5 H 0.358      
6 H 0.358      
7 H 0.358      
8 H 0.358      


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 -24.381 0.000 0.000
y 0.000 -24.381 0.000
z 0.000 0.000 -11.899
Traceless
 xyz
x -6.241 0.000 0.000
y 0.000 -6.241 0.000
z 0.000 0.000 12.481
Polar
3z2-r224.963
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 2.495 0.000 0.000
y 0.000 2.495 0.000
z 0.000 0.000 8.005


<r2> (average value of r2) Å2
<r2> 97.312
(<r2>)1/2 9.865