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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: LSDA/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 LSDA/6-31G
 hartrees
Energy at 0K-186.958748
Energy at 298.15K-186.962746
HF Energy-186.958748
Nuclear repulsion energy101.892221
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 LSDA/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 3586 3513 12.21      
2 A 3489 3418 0.00      
3 A 2369 2321 0.00      
4 A 1643 1609 0.00      
5 A 1144 1121 11.12      
6 A 859 842 0.00      
7 A 561 550 0.00      
8 A 537 526 375.59      
9 A 427 419 54.31      
10 A 172 168 33.03      
11 B 3586 3513 12.21      
12 B 3499 3428 1.16      
13 B 1654 1620 49.97      
14 B 1483 1453 95.64      
15 B 1144 1121 11.12      
16 B 537 526 375.62      
17 B 427 419 54.31      
18 B 172 168 33.03      

Unscaled Zero Point Vibrational Energy (zpe) 13643.7 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 13366.8 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 LSDA/6-31G
ABC
5.59443 0.11914 0.11914

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.612 -0.042
C2 -0.028 -0.612 -0.042
N3 0.028 1.965 -0.013
N4 -0.028 -1.965 -0.013
H5 -0.388 2.444 0.789
H6 0.804 2.468 -0.448
H7 0.388 -2.444 0.789
H8 -0.804 -2.468 -0.448

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22481.35362.57762.05482.05263.18763.2161
C21.22482.57761.35363.18763.21612.05482.0526
N31.35362.57763.93051.02231.02254.49624.5316
N42.57761.35363.93054.49624.53161.02231.0225
H52.05483.18761.02234.49621.71834.95005.0831
H62.05263.21611.02254.53161.71835.08315.1916
H73.18762.05484.49621.02234.95005.08311.7183
H83.21612.05264.53161.02255.08315.19161.7183

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 177.084 C1 N3 H5 119.076
C1 N3 H6 118.844 C2 C1 N3 177.084
C2 N4 H7 119.076 C2 N4 H8 118.844
H5 N3 H6 114.348 H7 N4 H8 114.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.100      
2 C 0.100      
3 N -0.772      
4 N -0.772      
5 H 0.336      
6 H 0.336      
7 H 0.336      
8 H 0.336      


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 -0.001 0.001
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.499 -0.004 0.000
y -0.004 -9.700 0.000
z 0.000 0.000 -23.499
Traceless
 xyz
x -6.900 -0.004 0.000
y -0.004 13.799 0.000
z 0.000 0.000 -6.899
Polar
3z2-r2-13.799
x2-y2-13.799
xy-0.004
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.283 -0.000 0.000
y -0.000 9.676 0.000
z 0.000 0.000 2.283


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

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at LSDA/6-31G
 hartrees
Energy at 0K-186.958738
Energy at 298.15K-186.962727
HF Energy-186.958738
Nuclear repulsion energy101.894220
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 LSDA/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 3489 3418 0.00      
2 A1 2369 2321 0.00      
3 A1 1642 1609 0.00      
4 A1 860 842 0.00      
5 B1 559 548 0.00      
6 B2 3500 3429 1.15      
7 B2 1653 1620 50.04      
8 B2 1483 1453 95.61      
9 E 3586 3513 12.22      
9 E 3586 3513 12.22      
10 E 1143 1120 11.09      
10 E 1143 1120 11.09      
11 E 537 526 375.07      
11 E 537 526 375.07      
12 E 427 418 54.85      
12 E 427 418 54.85      
13 E 169 166 33.07      
13 E 169 166 33.07      

Unscaled Zero Point Vibrational Energy (zpe) 13639.1 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 13362.3 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 LSDA/6-31G
ABC
5.59424 0.11914 0.11914

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.615
C2 0.000 0.000 -0.615
N3 0.000 0.000 1.946
N4 0.000 0.000 -1.946
H5 0.000 0.865 2.483
H6 0.000 -0.865 2.483
H7 0.865 0.000 -2.483
H8 -0.865 0.000 -2.483

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22951.33132.56082.05822.05823.21573.2157
C21.22952.56081.33133.21573.21572.05822.0582
N31.33132.56083.89221.01751.01754.51234.5123
N42.56081.33133.89224.51234.51231.01751.0175
H52.05823.21571.01754.51231.72925.11355.1135
H62.05823.21571.01754.51231.72925.11355.1135
H73.21572.05824.51231.01755.11355.11351.7292
H83.21572.05824.51231.01755.11355.11351.7292

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 121.821
C1 N3 H6 121.821 C2 C1 N3 180.000
C2 N4 H7 121.821 C2 N4 H8 121.821
H5 N3 H6 116.359 H7 N4 H8 116.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.100      
2 C 0.100      
3 N -0.772      
4 N -0.772      
5 H 0.336      
6 H 0.336      
7 H 0.336      
8 H 0.336      


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 -23.498 0.000 0.000
y 0.000 -23.498 0.000
z 0.000 0.000 -9.702
Traceless
 xyz
x -6.898 0.000 0.000
y 0.000 -6.898 0.000
z 0.000 0.000 13.797
Polar
3z2-r227.593
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 2.283 0.000 0.000
y 0.000 2.283 0.000
z 0.000 0.000 9.675


<r2> (average value of r2) Å2
<r2> 97.004
(<r2>)1/2 9.849