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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: HF/6-31G

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/6-31G
 hartrees
Energy at 0K-186.807996
Energy at 298.15K-186.812236
HF Energy-186.807996
Nuclear repulsion energy102.828158
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/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 3972 3587 42.20      
2 A 3847 3473 0.00      
3 A 2522 2277 0.00      
4 A 1839 1661 0.00      
5 A 1294 1169 3.93      
6 A 892 805 0.00      
7 A 549 496 150.93      
8 A 534 482 0.01      
9 A 435 393 374.18      
10 A 236 213 30.88      
11 B 3972 3587 42.08      
12 B 3849 3475 45.23      
13 B 1845 1666 85.19      
14 B 1496 1350 137.88      
15 B 1294 1169 3.90      
16 B 550 496 151.21      
17 B 435 393 375.17      
18 B 236 213 30.89      

Unscaled Zero Point Vibrational Energy (zpe) 14898.0 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 13451.4 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 HF/6-31G
ABC
5.82136 0.12073 0.12073

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.019 0.598 -0.029
C2 -0.019 -0.598 -0.029
N3 0.019 1.958 -0.017
N4 -0.019 -1.958 -0.017
H5 -0.398 2.437 0.752
H6 0.770 2.444 -0.458
H7 0.398 -2.437 0.752
H8 -0.770 -2.444 -0.458

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.19671.36012.55652.04062.03863.15633.1719
C21.19672.55651.36013.15633.17192.04062.0386
N31.36012.55653.91640.99710.99724.47754.4940
N42.55651.36013.91644.47754.49400.99710.9972
H52.04063.15630.99714.47751.68174.93795.0420
H62.03863.17190.99724.49401.68175.04205.1251
H73.15632.04064.47750.99714.93795.04201.6817
H83.17192.03864.49400.99725.04205.12511.6817

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 178.102 C1 N3 H5 119.122
C1 N3 H6 118.910 C2 C1 N3 178.102
C2 N4 H7 119.122 C2 N4 H8 118.910
H5 N3 H6 114.976 H7 N4 H8 114.976
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.190      
2 C 0.190      
3 N -0.926      
4 N -0.926      
5 H 0.368      
6 H 0.368      
7 H 0.368      
8 H 0.368      


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 -0.004 0.004
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.819 -0.003 0.000
y -0.003 -11.792 0.000
z 0.000 0.000 -23.809
Traceless
 xyz
x -6.018 -0.003 0.000
y -0.003 12.022 0.000
z 0.000 0.000 -6.003
Polar
3z2-r2-12.007
x2-y2-12.027
xy-0.003
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.123 -0.001 0.000
y -0.001 7.728 0.000
z 0.000 0.000 2.125


<r2> (average value of r2) Å2
<r2> 96.247
(<r2>)1/2 9.811

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-186.807996
Energy at 298.15K-186.812238
HF Energy-186.807996
Nuclear repulsion energy102.817122
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/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 3847 3473 0.00      
2 A1 2521 2276 0.00      
3 A1 1839 1661 0.00      
4 A1 891 805 0.00      
5 B1 533 482 0.00      
6 B2 3849 3475 45.29      
7 B2 1845 1666 85.06      
8 B2 1495 1350 137.93      
9 E 3972 3587 42.16      
9 E 3972 3587 42.16      
10 E 1294 1168 3.92      
10 E 1294 1168 3.92      
11 E 550 496 150.26      
11 E 550 496 150.26      
12 E 435 393 375.52      
12 E 435 393 375.52      
13 E 236 213 30.88      
13 E 236 213 30.88      

Unscaled Zero Point Vibrational Energy (zpe) 14897.4 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 13450.8 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/6-31G
ABC
5.82172 0.12070 0.12070

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.600
C2 0.000 0.000 -0.600
N3 0.000 0.000 1.940
N4 0.000 0.000 -1.940
H5 0.000 0.848 2.451
H6 0.000 -0.848 2.451
H7 0.848 0.000 -2.451
H8 -0.848 0.000 -2.451

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.20061.33922.53982.03582.03583.16713.1671
C21.20062.53981.33923.16713.16712.03582.0358
N31.33922.53983.87900.99010.99014.47194.4719
N42.53981.33923.87904.47194.47190.99010.9901
H52.03583.16710.99014.47191.69505.04705.0470
H62.03583.16710.99014.47191.69505.04705.0470
H73.16712.03584.47190.99015.04705.04701.6950
H83.16712.03584.47190.99015.04705.04701.6950

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 121.127
C1 N3 H6 121.127 C2 C1 N3 180.000
C2 N4 H7 121.127 C2 N4 H8 121.127
H5 N3 H6 117.747 H7 N4 H8 117.747
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.190      
2 C 0.190      
3 N -0.926      
4 N -0.926      
5 H 0.368      
6 H 0.368      
7 H 0.368      
8 H 0.368      


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 -23.816 0.000 0.000
y 0.000 -23.816 0.000
z 0.000 0.000 -11.789
Traceless
 xyz
x -6.013 0.000 0.000
y 0.000 -6.013 0.000
z 0.000 0.000 12.027
Polar
3z2-r224.053
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 2.124 0.000 0.000
y 0.000 2.124 0.000
z 0.000 0.000 7.729


<r2> (average value of r2) Å2
<r2> 96.267
(<r2>)1/2 9.812